Daily Papers

Many fields use search algorithms, which automatically explore a search space to find high-performing solutions: chemists search through the space of molecules to discover new drugs; engineers search for stronger, cheaper, safer designs, scientists search for models that best explain data, etc. The goal of search algorithms has traditionally been to return the single highest-performing solution in a search space. Here we describe a new, fundamentally different type of algorithm that is more useful because it provides a holistic view of how high-performing solutions are distributed throughout a search space. It creates a map of high-performing solutions at each point in a space defined by dimensions of variation that a user gets to choose. This Multi-dimensional Archive of Phenotypic Elites (MAP-Elites) algorithm illuminates search spaces, allowing researchers to understand how interesting attributes of solutions combine to affect performance, either positively or, equally of interest, negatively. For example, a drug company may wish to understand how performance changes as the size of molecules and their cost-to-produce vary. MAP-Elites produces a large diversity of high-performing, yet qualitatively different solutions, which can be more helpful than a single, high-performing solution. Interestingly, because MAP-Elites explores more of the search space, it also tends to find a better overall solution than state-of-the-art search algorithms. We demonstrate the benefits of this new algorithm in three different problem domains ranging from producing modular neural networks to designing simulated and real soft robots. Because MAP- Elites (1) illuminates the relationship between performance and dimensions of interest in solutions, (2) returns a set of high-performing, yet diverse solutions, and (3) improves finding a single, best solution, it will advance science and engineering.

Neural architecture search (NAS) faces a challenge in balancing the exploration of expressive, broad search spaces that enable architectural innovation with the need for efficient evaluation of architectures to effectively search such spaces. We investigate surrogate model training for improving search in highly expressive NAS search spaces based on context-free grammars. We show that i) surrogate models trained either using zero-cost-proxy metrics and neural graph features (GRAF) or by fine-tuning an off-the-shelf LM have high predictive power for the performance of architectures both within and across datasets, ii) these surrogates can be used to filter out bad architectures when searching on novel datasets, thereby significantly speeding up search and achieving better final performances, and iii) the surrogates can be further used directly as the search objective for huge speed-ups.

Neural architecture search automates neural network design and has achieved state-of-the-art results in many deep learning applications. While recent literature has focused on designing networks to maximize accuracy, little work has been conducted to understand the compatibility of architecture design spaces to varying hardware. In this paper, we analyze the neural blocks used to build Once-for-All (MobileNetV3), ProxylessNAS and ResNet families, in order to understand their predictive power and inference latency on various devices, including Huawei Kirin 9000 NPU, RTX 2080 Ti, AMD Threadripper 2990WX, and Samsung Note10. We introduce a methodology to quantify the friendliness of neural blocks to hardware and the impact of their placement in a macro network on overall network performance via only end-to-end measurements. Based on extensive profiling results, we derive design insights and apply them to hardware-specific search space reduction. We show that searching in the reduced search space generates better accuracy-latency Pareto frontiers than searching in the original search spaces, customizing architecture search according to the hardware. Moreover, insights derived from measurements lead to notably higher ImageNet top-1 scores on all search spaces investigated.

Recently, numerous efficient Transformers have been proposed to reduce the quadratic computational complexity of standard Transformers caused by the Softmax attention. However, most of them simply swap Softmax with an efficient attention mechanism without considering the customized architectures specially for the efficient attention. In this paper, we argue that the handcrafted vanilla Transformer architectures for Softmax attention may not be suitable for efficient Transformers. To address this issue, we propose a new framework to find optimal architectures for efficient Transformers with the neural architecture search (NAS) technique. The proposed method is validated on popular machine translation and image classification tasks. We observe that the optimal architecture of the efficient Transformer has the reduced computation compared with that of the standard Transformer, but the general accuracy is less comparable. It indicates that the Softmax attention and efficient attention have their own distinctions but neither of them can simultaneously balance the accuracy and efficiency well. This motivates us to mix the two types of attention to reduce the performance imbalance. Besides the search spaces that commonly used in existing NAS Transformer approaches, we propose a new search space that allows the NAS algorithm to automatically search the attention variants along with architectures. Extensive experiments on WMT' 14 En-De and CIFAR-10 demonstrate that our searched architecture maintains comparable accuracy to the standard Transformer with notably improved computational efficiency.

We revisit the one-shot Neural Architecture Search (NAS) paradigm and analyze its advantages over existing NAS approaches. Existing one-shot method, however, is hard to train and not yet effective on large scale datasets like ImageNet. This work propose a Single Path One-Shot model to address the challenge in the training. Our central idea is to construct a simplified supernet, where all architectures are single paths so that weight co-adaption problem is alleviated. Training is performed by uniform path sampling. All architectures (and their weights) are trained fully and equally. Comprehensive experiments verify that our approach is flexible and effective. It is easy to train and fast to search. It effortlessly supports complex search spaces (e.g., building blocks, channel, mixed-precision quantization) and different search constraints (e.g., FLOPs, latency). It is thus convenient to use for various needs. It achieves start-of-the-art performance on the large dataset ImageNet.

Neural Architecture Search (NAS) algorithms automate the task of finding optimal deep learning architectures given an initial search space of possible operations. Developing these search spaces is usually a manual affair with pre-optimized search spaces being more efficient, rather than searching from scratch. In this paper we present a new framework called Neural Architecture Type System (NeuralArTS) that categorizes the infinite set of network operations in a structured type system. We further demonstrate how NeuralArTS can be applied to convolutional layers and propose several future directions.

In the past decade, advances in deep learning have resulted in breakthroughs in a variety of areas, including computer vision, natural language understanding, speech recognition, and reinforcement learning. Specialized, high-performing neural architectures are crucial to the success of deep learning in these areas. Neural architecture search (NAS), the process of automating the design of neural architectures for a given task, is an inevitable next step in automating machine learning and has already outpaced the best human-designed architectures on many tasks. In the past few years, research in NAS has been progressing rapidly, with over 1000 papers released since 2020 (Deng and Lindauer, 2021). In this survey, we provide an organized and comprehensive guide to neural architecture search. We give a taxonomy of search spaces, algorithms, and speedup techniques, and we discuss resources such as benchmarks, best practices, other surveys, and open-source libraries.

The combination of Neural Architecture Search (NAS) and quantization has proven successful in automatically designing low-FLOPs INT8 quantized neural networks (QNN). However, directly applying NAS to design accurate QNN models that achieve low latency on real-world devices leads to inferior performance. In this work, we find that the poor INT8 latency is due to the quantization-unfriendly issue: the operator and configuration (e.g., channel width) choices in prior art search spaces lead to diverse quantization efficiency and can slow down the INT8 inference speed. To address this challenge, we propose SpaceEvo, an automatic method for designing a dedicated, quantization-friendly search space for each target hardware. The key idea of SpaceEvo is to automatically search hardware-preferred operators and configurations to construct the search space, guided by a metric called Q-T score to quantify how quantization-friendly a candidate search space is. We further train a quantized-for-all supernet over our discovered search space, enabling the searched models to be directly deployed without extra retraining or quantization. Our discovered models establish new SOTA INT8 quantized accuracy under various latency constraints, achieving up to 10.1% accuracy improvement on ImageNet than prior art CNNs under the same latency. Extensive experiments on diverse edge devices demonstrate that SpaceEvo consistently outperforms existing manually-designed search spaces with up to 2.5x faster speed while achieving the same accuracy.

Neural Architecture Search (NAS) aims to automatically excavate the optimal network architecture with superior test performance. Recent neural architecture search (NAS) approaches rely on validation loss or accuracy to find the superior network for the target data. In this paper, we investigate a new neural architecture search measure for excavating architectures with better generalization. We demonstrate that the flatness of the loss surface can be a promising proxy for predicting the generalization capability of neural network architectures. We evaluate our proposed method on various search spaces, showing similar or even better performance compared to the state-of-the-art NAS methods. Notably, the resultant architecture found by flatness measure generalizes robustly to various shifts in data distribution (e.g. ImageNet-V2,-A,-O), as well as various tasks such as object detection and semantic segmentation. Code is available at https://github.com/clovaai/GeNAS.

Neural Architecture Search (NAS) has been increasingly appealing to the society of object Re-Identification (ReID), for that task-specific architectures significantly improve the retrieval performance. Previous works explore new optimizing targets and search spaces for NAS ReID, yet they neglect the difference of training schemes between image classification and ReID. In this work, we propose a novel Twins Contrastive Mechanism (TCM) to provide more appropriate supervision for ReID architecture search. TCM reduces the category overlaps between the training and validation data, and assists NAS in simulating real-world ReID training schemes. We then design a Multi-Scale Interaction (MSI) search space to search for rational interaction operations between multi-scale features. In addition, we introduce a Spatial Alignment Module (SAM) to further enhance the attention consistency confronted with images from different sources. Under the proposed NAS scheme, a specific architecture is automatically searched, named as MSINet. Extensive experiments demonstrate that our method surpasses state-of-the-art ReID methods on both in-domain and cross-domain scenarios. Source code available in https://github.com/vimar-gu/MSINet.

The best neural architecture for a given machine learning problem depends on many factors: not only the complexity and structure of the dataset, but also on resource constraints including latency, compute, energy consumption, etc. Neural architecture search (NAS) for tabular datasets is an important but under-explored problem. Previous NAS algorithms designed for image search spaces incorporate resource constraints directly into the reinforcement learning (RL) rewards. However, for NAS on tabular datasets, this protocol often discovers suboptimal architectures. This paper develops TabNAS, a new and more effective approach to handle resource constraints in tabular NAS using an RL controller motivated by the idea of rejection sampling. TabNAS immediately discards any architecture that violates the resource constraints without training or learning from that architecture. TabNAS uses a Monte-Carlo-based correction to the RL policy gradient update to account for this extra filtering step. Results on several tabular datasets demonstrate the superiority of TabNAS over previous reward-shaping methods: it finds better models that obey the constraints.

Recently, there has been a growing interest in automating the process of neural architecture design, and the Differentiable Architecture Search (DARTS) method makes the process available within a few GPU days. However, the performance of DARTS is often observed to collapse when the number of search epochs becomes large. Meanwhile, lots of "{\em skip-connect}s" are found in the selected architectures. In this paper, we claim that the cause of the collapse is that there exists overfitting in the optimization of DARTS. Therefore, we propose a simple and effective algorithm, named "DARTS+", to avoid the collapse and improve the original DARTS, by "early stopping" the search procedure when meeting a certain criterion. We also conduct comprehensive experiments on benchmark datasets and different search spaces and show the effectiveness of our DARTS+ algorithm, and DARTS+ achieves 2.32% test error on CIFAR10, 14.87% on CIFAR100, and 23.7% on ImageNet. We further remark that the idea of "early stopping" is implicitly included in some existing DARTS variants by manually setting a small number of search epochs, while we give an {\em explicit} criterion for "early stopping".

Differentiable Architecture Search (DARTS) has attracted a lot of attention due to its simplicity and small search costs achieved by a continuous relaxation and an approximation of the resulting bi-level optimization problem. However, DARTS does not work robustly for new problems: we identify a wide range of search spaces for which DARTS yields degenerate architectures with very poor test performance. We study this failure mode and show that, while DARTS successfully minimizes validation loss, the found solutions generalize poorly when they coincide with high validation loss curvature in the architecture space. We show that by adding one of various types of regularization we can robustify DARTS to find solutions with less curvature and better generalization properties. Based on these observations, we propose several simple variations of DARTS that perform substantially more robustly in practice. Our observations are robust across five search spaces on three image classification tasks and also hold for the very different domains of disparity estimation (a dense regression task) and language modelling.

Neural Architecture Search (NAS) has been a source of dramatic improvements in neural network design, with recent results meeting or exceeding the performance of hand-tuned architectures. However, our understanding of how to represent the search space for neural net architectures and how to search that space efficiently are both still in their infancy. We have performed an in-depth analysis to identify limitations in a widely used search space and a recent architecture search method, Differentiable Architecture Search (DARTS). These findings led us to introduce novel network blocks with a more general, balanced, and consistent design; a better-optimized Cosine Power Annealing learning rate schedule; and other improvements. Our resulting sharpDARTS search is 50% faster with a 20-30% relative improvement in final model error on CIFAR-10 when compared to DARTS. Our best single model run has 1.93% (1.98+/-0.07) validation error on CIFAR-10 and 5.5% error (5.8+/-0.3) on the recently released CIFAR-10.1 test set. To our knowledge, both are state of the art for models of similar size. This model also generalizes competitively to ImageNet at 25.1% top-1 (7.8% top-5) error. We found improvements for existing search spaces but does DARTS generalize to new domains? We propose Differentiable Hyperparameter Grid Search and the HyperCuboid search space, which are representations designed to leverage DARTS for more general parameter optimization. Here we find that DARTS fails to generalize when compared against a human's one shot choice of models. We look back to the DARTS and sharpDARTS search spaces to understand why, and an ablation study reveals an unusual generalization gap. We finally propose Max-W regularization to solve this problem, which proves significantly better than the handmade design. Code will be made available.

Weight sharing is a fundamental concept in neural architecture search (NAS), enabling gradient-based methods to explore cell-based architecture spaces significantly faster than traditional blackbox approaches. In parallel, weight entanglement has emerged as a technique for intricate parameter sharing among architectures within macro-level search spaces. %However, the macro structure of such spaces poses compatibility challenges for gradient-based NAS methods. %As a result, blackbox optimization methods have been commonly employed, particularly in conjunction with supernet training, to maintain search efficiency. %Due to the inherent differences in the structure of these search spaces, these Since weight-entanglement poses compatibility challenges for gradient-based NAS methods, these two paradigms have largely developed independently in parallel sub-communities. This paper aims to bridge the gap between these sub-communities by proposing a novel scheme to adapt gradient-based methods for weight-entangled spaces. This enables us to conduct an in-depth comparative assessment and analysis of the performance of gradient-based NAS in weight-entangled search spaces. Our findings reveal that this integration of weight-entanglement and gradient-based NAS brings forth the various benefits of gradient-based methods (enhanced performance, improved supernet training properties and superior any-time performance), while preserving the memory efficiency of weight-entangled spaces. The code for our work is openly accessible https://anonymous.4open.science/r/TangleNAS-527C{here}

Video generation models have achieved remarkable progress, particularly excelling in realistic scenarios; however, their performance degrades notably in imaginative scenarios. These prompts often involve rarely co-occurring concepts with long-distance semantic relationships, falling outside training distributions. Existing methods typically apply test-time scaling for improving video quality, but their fixed search spaces and static reward designs limit adaptability to imaginative scenarios. To fill this gap, we propose ImagerySearch, a prompt-guided adaptive test-time search strategy that dynamically adjusts both the inference search space and reward function according to semantic relationships in the prompt. This enables more coherent and visually plausible videos in challenging imaginative settings. To evaluate progress in this direction, we introduce LDT-Bench, the first dedicated benchmark for long-distance semantic prompts, consisting of 2,839 diverse concept pairs and an automated protocol for assessing creative generation capabilities. Extensive experiments show that ImagerySearch consistently outperforms strong video generation baselines and existing test-time scaling approaches on LDT-Bench, and achieves competitive improvements on VBench, demonstrating its effectiveness across diverse prompt types. We will release LDT-Bench and code to facilitate future research on imaginative video generation.

Neural Architecture Search (NAS) has garnered significant research interest due to its capability to discover architectures superior to manually designed ones. Learning text representation is crucial for text classification and other language-related tasks. The NAS model used in text classification does not have a Hybrid hierarchical structure, and there is no restriction on the architecture structure, due to which the search space becomes very large and mostly redundant, so the existing RL models are not able to navigate the search space effectively. Also, doing a flat architecture search leads to an unorganised search space, which is difficult to traverse. For this purpose, we propose HHNAS-AM (Hierarchical Hybrid Neural Architecture Search with Adaptive Mutation Policies), a novel approach that efficiently explores diverse architectural configurations. We introduce a few architectural templates to search on which organise the search spaces, where search spaces are designed on the basis of domain-specific cues. Our method employs mutation strategies that dynamically adapt based on performance feedback from previous iterations using Q-learning, enabling a more effective and accelerated traversal of the search space. The proposed model is fully probabilistic, enabling effective exploration of the search space. We evaluate our approach on the database id (db_id) prediction task, where it consistently discovers high-performing architectures across multiple experiments. On the Spider dataset, our method achieves an 8% improvement in test accuracy over existing baselines.

Neural architecture search (NAS) is a hard computationally expensive optimization problem with a discrete, vast, and spiky search space. One of the key research efforts dedicated to this space focuses on accelerating NAS via certain proxy evaluations of neural architectures. Different from the prevalent predictor-based methods using surrogate models and differentiable architecture search via supernetworks, we propose an optimization proxy to streamline the NAS as an end-to-end optimization framework, named OptiProxy-NAS. In particular, using a proxy representation, the NAS space is reformulated to be continuous, differentiable, and smooth. Thereby, any differentiable optimization method can be applied to the gradient-based search of the relaxed architecture parameters. Our comprehensive experiments on 12 NAS tasks of 4 search spaces across three different domains including computer vision, natural language processing, and resource-constrained NAS fully demonstrate the superior search results and efficiency. Further experiments on low-fidelity scenarios verify the flexibility.

Deep learning has revolutionized computer vision, but it achieved its tremendous success using deep network architectures which are mostly hand-crafted and therefore likely suboptimal. Neural Architecture Search (NAS) aims to bridge this gap by following a well-defined optimization paradigm which systematically looks for the best architecture, given objective criterion such as maximal classification accuracy. The main limitation of NAS is however its astronomical computational cost, as it typically requires training each candidate network architecture from scratch. In this paper, we aim to alleviate this limitation by proposing a novel training-free proxy for image classification accuracy based on Fisher Information. The proposed proxy has a strong theoretical background in statistics and it allows estimating expected image classification accuracy of a given deep network without training the network, thus significantly reducing computational cost of standard NAS algorithms. Our training-free proxy achieves state-of-the-art results on three public datasets and in two search spaces, both when evaluated using previously proposed metrics, as well as using a new metric that we propose which we demonstrate is more informative for practical NAS applications. The source code is publicly available at http://www.github.com/ondratybl/VKDNW

We propose a one-step constrained (OSC) beam search to accelerate recurrent neural network (RNN) transducer (RNN-T) inference. The original RNN-T beam search has a while-loop leading to speed down of the decoding process. The OSC beam search eliminates this while-loop by vectorizing multiple hypotheses. This vectorization is nontrivial as the expansion of the hypotheses within the original RNN-T beam search can be different from each other. However, we found that the hypotheses expanded only once at each decoding step in most cases; thus, we constrained the maximum expansion number to one, thereby allowing vectorization of the hypotheses. For further acceleration, we assign constraints to the prefixes of the hypotheses to prune the redundant search space. In addition, OSC beam search has duplication check among hypotheses during the decoding process as duplication can undesirably shrink the search space. We achieved significant speedup compared with other RNN-T beam search methods with lower phoneme and word error rate.

Search agent benchmarks exemplified by BrowseComp have rapidly saturated over the past year, with the strongest models surpassing 90% accuracy. Since these benchmarks are predominantly human-authored, annotators lack a global perspective on entity statistics and cannot systematically maximize search space size and structural complexity. This creates a difficulty ceiling that is hard to break. To address this, we introduce LoHoSearch (Long-Horizon Search Agents), a challenging benchmark comprising 544 human-verified questions across 11 domains. LoHoSearch is constructed via an automated pipeline built upon a knowledge graph covering over 7 million Wikipedia entities, which selects relations with large search spaces and assembles them into structurally complex questions with KG-verified unique answers. Our evaluation demonstrates that even the strongest model achieves only 34.74% accuracy, and existing context management strategies (best +6.8%) yield far smaller gains than on prior benchmarks. LoHoSearch provides a more demanding standard for evaluating long-horizon reasoning and context management in search agents.

Efficient hyperparameter or architecture search methods have shown remarkable results, but each of them is only applicable to searching for either hyperparameters (HPs) or architectures. In this work, we propose a unified pipeline, AutoHAS, to efficiently search for both architectures and hyperparameters. AutoHAS learns to alternately update the shared network weights and a reinforcement learning (RL) controller, which learns the probability distribution for the architecture candidates and HP candidates. A temporary weight is introduced to store the updated weight from the selected HPs (by the controller), and a validation accuracy based on this temporary weight serves as a reward to update the controller. In experiments, we show AutoHAS is efficient and generalizable to different search spaces, baselines and datasets. In particular, AutoHAS can improve the accuracy over popular network architectures, such as ResNet and EfficientNet, on CIFAR-10/100, ImageNet, and four more other datasets.

Blending multiple convolutional kernels is proved advantageous in neural architecture design. However, current two-stage neural architecture search methods are mainly limited to single-path search spaces. How to efficiently search models of multi-path structures remains a difficult problem. In this paper, we are motivated to train a one-shot multi-path supernet to accurately evaluate the candidate architectures. Specifically, we discover that in the studied search spaces, feature vectors summed from multiple paths are nearly multiples of those from a single path. Such disparity perturbs the supernet training and its ranking ability. Therefore, we propose a novel mechanism called Shadow Batch Normalization (SBN) to regularize the disparate feature statistics. Extensive experiments prove that SBNs are capable of stabilizing the optimization and improving ranking performance. We call our unified multi-path one-shot approach as MixPath, which generates a series of models that achieve state-of-the-art results on ImageNet.

Neural Architecture Search (NAS) aims to find efficient models for multiple tasks. Beyond seeking solutions for a single task, there are surging interests in transferring network design knowledge across multiple tasks. In this line of research, effectively modeling task correlations is vital yet highly neglected. Therefore, we propose Arch-Graph, a transferable NAS method that predicts task-specific optimal architectures with respect to given task embeddings. It leverages correlations across multiple tasks by using their embeddings as a part of the predictor's input for fast adaptation. We also formulate NAS as an architecture relation graph prediction problem, with the relational graph constructed by treating candidate architectures as nodes and their pairwise relations as edges. To enforce some basic properties such as acyclicity in the relational graph, we add additional constraints to the optimization process, converting NAS into the problem of finding a Maximal Weighted Acyclic Subgraph (MWAS). Our algorithm then strives to eliminate cycles and only establish edges in the graph if the rank results can be trusted. Through MWAS, Arch-Graph can effectively rank candidate models for each task with only a small budget to finetune the predictor. With extensive experiments on TransNAS-Bench-101, we show Arch-Graph's transferability and high sample efficiency across numerous tasks, beating many NAS methods designed for both single-task and multi-task search. It is able to find top 0.16\% and 0.29\% architectures on average on two search spaces under the budget of only 50 models.

Current neural architecture search (NAS) strategies focus only on finding a single, good, architecture. They offer little insight into why a specific network is performing well, or how we should modify the architecture if we want further improvements. We propose a Bayesian optimisation (BO) approach for NAS that combines the Weisfeiler-Lehman graph kernel with a Gaussian process surrogate. Our method optimises the architecture in a highly data-efficient manner: it is capable of capturing the topological structures of the architectures and is scalable to large graphs, thus making the high-dimensional and graph-like search spaces amenable to BO. More importantly, our method affords interpretability by discovering useful network features and their corresponding impact on the network performance. Indeed, we demonstrate empirically that our surrogate model is capable of identifying useful motifs which can guide the generation of new architectures. We finally show that our method outperforms existing NAS approaches to achieve the state of the art on both closed- and open-domain search spaces.

Knowledge distillation (KD) is an effective training strategy to improve the lightweight student models under the guidance of cumbersome teachers. However, the large architecture difference across the teacher-student pairs limits the distillation gains. In contrast to previous adaptive distillation methods to reduce the teacher-student gap, we explore a novel training-free framework to search for the best student architectures for a given teacher. Our work first empirically show that the optimal model under vanilla training cannot be the winner in distillation. Secondly, we find that the similarity of feature semantics and sample relations between random-initialized teacher-student networks have good correlations with final distillation performances. Thus, we efficiently measure similarity matrixs conditioned on the semantic activation maps to select the optimal student via an evolutionary algorithm without any training. In this way, our student architecture search for Distillation WithOut Training (DisWOT) significantly improves the performance of the model in the distillation stage with at least 180times training acceleration. Additionally, we extend similarity metrics in DisWOT as new distillers and KD-based zero-proxies. Our experiments on CIFAR, ImageNet and NAS-Bench-201 demonstrate that our technique achieves state-of-the-art results on different search spaces. Our project and code are available at https://lilujunai.github.io/DisWOT-CVPR2023/.

Graph Neural Architecture Search (GNAS) facilitates the automatic design of Graph Neural Networks (GNNs) tailored to specific downstream graph learning tasks. However, existing GNAS approaches often require manual adaptation to new graph search spaces, necessitating substantial code optimization and domain-specific knowledge. To address this challenge, we present LLM4GNAS, a toolkit for GNAS that leverages the generative capabilities of Large Language Models (LLMs). LLM4GNAS includes an algorithm library for graph neural architecture search algorithms based on LLMs, enabling the adaptation of GNAS methods to new search spaces through the modification of LLM prompts. This approach reduces the need for manual intervention in algorithm adaptation and code modification. The LLM4GNAS toolkit is extensible and robust, incorporating LLM-enhanced graph feature engineering, LLM-enhanced graph neural architecture search, and LLM-enhanced hyperparameter optimization. Experimental results indicate that LLM4GNAS outperforms existing GNAS methods on tasks involving both homogeneous and heterogeneous graphs.

Recent advancements in large language models (LLMs) have spurred growing interest in automatic theorem proving using Lean4, where effective tree search methods are crucial for navigating proof search spaces. While the existing approaches primarily rely on value functions and Monte Carlo Tree Search (MCTS), the potential of simpler methods like Best-First Search (BFS) remains underexplored. This paper investigates whether BFS can achieve competitive performance in large-scale theorem proving tasks. We present BFS-Prover, a scalable expert iteration framework, featuring three key innovations. First, we implement strategic data filtering at each expert iteration round, excluding problems solvable via beam search node expansion to focus on harder cases. Second, we improve the sample efficiency of BFS through Direct Preference Optimization (DPO) applied to state-tactic pairs automatically annotated with compiler error feedback, refining the LLM's policy to prioritize productive expansions. Third, we employ length normalization in BFS to encourage exploration of deeper proof paths. BFS-Prover achieves a score of 71.31 on the MiniF2F test set and therefore challenges the perceived necessity of complex tree search methods, demonstrating that BFS can achieve competitive performance when properly scaled.

Predictor-based methods have substantially enhanced Neural Architecture Search (NAS) optimization. The efficacy of these predictors is largely influenced by the method of encoding neural network architectures. While traditional encodings used an adjacency matrix describing the graph structure of a neural network, novel encodings embrace a variety of approaches from unsupervised pretraining of latent representations to vectors of zero-cost proxies. In this paper, we categorize and investigate neural encodings from three main types: structural, learned, and score-based. Furthermore, we extend these encodings and introduce unified encodings, that extend NAS predictors to multiple search spaces. Our analysis draws from experiments conducted on over 1.5 million neural network architectures on NAS spaces such as NASBench-101 (NB101), NB201, NB301, Network Design Spaces (NDS), and TransNASBench-101. Building on our study, we present our predictor FLAN: Flow Attention for NAS. FLAN integrates critical insights on predictor design, transfer learning, and unified encodings to enable more than an order of magnitude cost reduction for training NAS accuracy predictors. Our implementation and encodings for all neural networks are open-sourced at https://github.com/abdelfattah-lab/flan_nas{https://github.com/abdelfattah-lab/flan\_nas}.

Quantum algorithms based on variational approaches are one of the most promising methods to construct quantum solutions and have found a myriad of applications in the last few years. Despite the adaptability and simplicity, their scalability and the selection of suitable ans\"atzs remain key challenges. In this work, we report an algorithmic framework based on nested Monte-Carlo Tree Search (MCTS) coupled with the combinatorial multi-armed bandit (CMAB) model for the automated design of quantum circuits. Through numerical experiments, we demonstrated our algorithm applied to various kinds of problems, including the ground energy problem in quantum chemistry, quantum optimisation on a graph, solving systems of linear equations, and finding encoding circuit for quantum error detection codes. Compared to the existing approaches, the results indicate that our circuit design algorithm can explore larger search spaces and optimise quantum circuits for larger systems, showing both versatility and scalability.

A myriad of recent breakthroughs in hand-crafted neural architectures for visual recognition have highlighted the urgent need to explore hybrid architectures consisting of diversified building blocks. Meanwhile, neural architecture search methods are surging with an expectation to reduce human efforts. However, whether NAS methods can efficiently and effectively handle diversified search spaces with disparate candidates (e.g. CNNs and transformers) is still an open question. In this work, we present Block-wisely Self-supervised Neural Architecture Search (BossNAS), an unsupervised NAS method that addresses the problem of inaccurate architecture rating caused by large weight-sharing space and biased supervision in previous methods. More specifically, we factorize the search space into blocks and utilize a novel self-supervised training scheme, named ensemble bootstrapping, to train each block separately before searching them as a whole towards the population center. Additionally, we present HyTra search space, a fabric-like hybrid CNN-transformer search space with searchable down-sampling positions. On this challenging search space, our searched model, BossNet-T, achieves up to 82.5% accuracy on ImageNet, surpassing EfficientNet by 2.4% with comparable compute time. Moreover, our method achieves superior architecture rating accuracy with 0.78 and 0.76 Spearman correlation on the canonical MBConv search space with ImageNet and on NATS-Bench size search space with CIFAR-100, respectively, surpassing state-of-the-art NAS methods. Code: https://github.com/changlin31/BossNAS

Automated Theorem Proving (ATP) in formal languages remains a formidable challenge in AI, demanding rigorous logical deduction and navigating vast search spaces. While large language models (LLMs) have shown promising performance, existing stepwise provers often suffer from biased search guidance, leading to inefficiencies and suboptimal proof strategies. This paper introduces the Multi-Perspective Search Prover (MPS-Prover), a novel stepwise ATP system designed to overcome these limitations. MPS-Prover incorporates two key innovations: a highly effective post-training data curation strategy that prunes approximately 40% of redundant training data without sacrificing performance, and a multi-perspective tree search mechanism. This search integrates a learned critic model with strategically designed heuristic rules to diversify tactic selection, prevent getting trapped in unproductive states, and enhance search robustness. Extensive evaluations demonstrate that MPS-Prover achieves state-of-the-art performance on multiple challenging benchmarks, including miniF2F and ProofNet, outperforming prior 7B parameter models. Furthermore, our analyses reveal that MPS-Prover generates significantly shorter and more diverse proofs compared to existing stepwise and whole-proof methods, highlighting its efficiency and efficacy. Our work advances the capabilities of LLM-based formal reasoning and offers a robust framework and a comprehensive analysis for developing more powerful theorem provers.

Neural Architecture Search (NAS) aims to automatically discover high-performing deep neural network (DNN) architectures. However, conventional algorithm-driven NAS relies on carefully hand-crafted search spaces to ensure executability, which restricts open-ended exploration. Recent coding-based agentic approaches using large language models (LLMs) reduce manual design, but current LLMs struggle to reliably generate complex, valid architectures, and their proposals are often biased toward a narrow set of patterns observed in their training data. To bridge reliable algorithmic search with powerful LLM assistance, we propose LLMasTool, a hierarchical tree-based NAS framework for stable and open-ended model evolution. Our method automatically extracts reusable modules from arbitrary source code and represents full architectures as hierarchical trees, enabling evolution through reliable tree transformations rather than code generation. At each evolution step, coarse-level planning is governed by a diversity-guided algorithm that leverages Bayesian modeling to improve exploration efficiency, while the LLM resolves the remaining degrees of freedom to ensure a meaningful evolutionary trajectory and an executable generated architecture. With this formulation, instead of fully agentic LLM approaches, our method explores diverse directions beyond the inherent biases in the LLM. Our method improves over existing NAS methods by 0.69, 1.83, and 2.68 points on CIFAR-10, CIFAR-100, and ImageNet16-120, demonstrating its effectiveness.

As AI agents become increasingly capable of complex, long-horizon reasoning, rigorous and holistic evaluation is essential for measuring progress toward real-world healthcare applications. We introduce HealthAgentBench, a suite of 54 agentic healthcare tasks across 7 categories each with its unique environment. The benchmark suite spans diverse workflows throughout the patient journey and a broad range of modalities. Each task is designed to replicate an end-to-end clinical workflow: given minimal instructions, an agent must explore raw healthcare data, operate within a complex environment, and execute multi-step solutions that go beyond naive prompting. A final task success rate is reported to provide a single, interpretable metric for HealthAgentBench overall performance for each agent. Evaluating frontier agents on HealthAgentBench, we find that overall task success rate remains low, underscoring the difficulty of the suite. The strongest and the most cost effective agent, Codex GPT-5.5, achieves only approximately 42% success rate. Beyond aggregate performance, HealthAgentBench reveals nuanced strengths and weaknesses across task categories. Frontier agents show promise in automatically developing research modeling pipelines over EHR data, but medical imaging remains especially challenging, particularly for Claude Code models, while Codex GPT-5.5 shows emerging capability. Tasks that combine large search spaces with compositional reasoning requirements remain difficult for all current agents. Together, these results suggest that HealthAgentBench provides a challenging and realistic benchmark with substantial room for future progress. We release our benchmark at https://github.com/microsoft/HealthAgentBench.

In deep learning, performance is strongly affected by the choice of architecture and hyperparameters. While there has been extensive work on automatic hyperparameter optimization for simple spaces, complex spaces such as the space of deep architectures remain largely unexplored. As a result, the choice of architecture is done manually by the human expert through a slow trial and error process guided mainly by intuition. In this paper we describe a framework for automatically designing and training deep models. We propose an extensible and modular language that allows the human expert to compactly represent complex search spaces over architectures and their hyperparameters. The resulting search spaces are tree-structured and therefore easy to traverse. Models can be automatically compiled to computational graphs once values for all hyperparameters have been chosen. We can leverage the structure of the search space to introduce different model search algorithms, such as random search, Monte Carlo tree search (MCTS), and sequential model-based optimization (SMBO). We present experiments comparing the different algorithms on CIFAR-10 and show that MCTS and SMBO outperform random search. In addition, these experiments show that our framework can be used effectively for model discovery, as it is possible to describe expressive search spaces and discover competitive models without much effort from the human expert. Code for our framework and experiments has been made publicly available.

Hyperparameter tuning of deep learning models can lead to order-of-magnitude performance gains for the same amount of compute. Despite this, systematic tuning is uncommon, particularly for large models, which are expensive to evaluate and tend to have many hyperparameters, necessitating difficult judgment calls about tradeoffs, budgets, and search bounds. To address these issues and propose a practical method for robustly tuning large models, we present Cost-Aware Pareto Region Bayesian Search (CARBS), a Bayesian optimization algorithm that performs local search around the performance-cost Pareto frontier. CARBS does well even in unbounded search spaces with many hyperparameters, learns scaling relationships so that it can tune models even as they are scaled up, and automates much of the "black magic" of tuning. Among our results, we effectively solve the entire ProcGen benchmark just by tuning a simple baseline (PPO, as provided in the original ProcGen paper). We also reproduce the model size vs. training tokens scaling result from the Chinchilla project (Hoffmann et al. 2022), while simultaneously discovering scaling laws for every other hyperparameter, via an easy automated process that uses significantly less compute and is applicable to any deep learning problem (not just language models).

Automated machine learning (AutoML) seeks to build ML models with minimal human effort. While considerable research has been conducted in the area of AutoML in general, aiming to take humans out of the loop when building artificial intelligence (AI) applications, scant literature has focused on how AutoML works well in open-environment scenarios such as the process of training and updating large models, industrial supply chains or the industrial metaverse, where people often face open-loop problems during the search process: they must continuously collect data, update data and models, satisfy the requirements of the development and deployment environment, support massive devices, modify evaluation metrics, etc. Addressing the open-environment issue with pure data-driven approaches requires considerable data, computing resources, and effort from dedicated data engineers, making current AutoML systems and platforms inefficient and computationally intractable. Human-computer interaction is a practical and feasible way to tackle the problem of open-environment AI. In this paper, we introduce OmniForce, a human-centered AutoML (HAML) system that yields both human-assisted ML and ML-assisted human techniques, to put an AutoML system into practice and build adaptive AI in open-environment scenarios. Specifically, we present OmniForce in terms of ML version management; pipeline-driven development and deployment collaborations; a flexible search strategy framework; and widely provisioned and crowdsourced application algorithms, including large models. Furthermore, the (large) models constructed by OmniForce can be automatically turned into remote services in a few minutes; this process is dubbed model as a service (MaaS). Experimental results obtained in multiple search spaces and real-world use cases demonstrate the efficacy and efficiency of OmniForce.

Neural architecture search (NAS) finds high performing networks for a given task. Yet the results of NAS are fairly prosaic; they did not e.g. create a shift from convolutional structures to transformers. This is not least because the search spaces in NAS often aren't diverse enough to include such transformations a priori. Instead, for NAS to provide greater potential for fundamental design shifts, we need a novel expressive search space design which is built from more fundamental operations. To this end, we introduce einspace, a search space based on a parameterised probabilistic context-free grammar. Our space is versatile, supporting architectures of various sizes and complexities, while also containing diverse network operations which allow it to model convolutions, attention components and more. It contains many existing competitive architectures, and provides flexibility for discovering new ones. Using this search space, we perform experiments to find novel architectures as well as improvements on existing ones on the diverse Unseen NAS datasets. We show that competitive architectures can be obtained by searching from scratch, and we consistently find large improvements when initialising the search with strong baselines. We believe that this work is an important advancement towards a transformative NAS paradigm where search space expressivity and strategic search initialisation play key roles.

Multimodal large language models (MLLMs) exhibit impressive capabilities but still face challenges in complex visual reasoning. While recent efforts attempt to enhance MLLMs' reasoning by incorporating OpenAI o1-like structured thinking through explicit search structures or teacher-guided distillation, they often struggle to balance performance and efficiency. A critical limitation is their heavy reliance on extensive data and search spaces, resulting in low-efficiency implicit insight extraction and data utilization. To address this, we propose AStar, an Automated Structured thinking paradigm for multimodal reasoning via Monte Carlo Tree Search (MCTS). AStar automatically derives high-level cognitive reasoning patterns from limited data using MCTS-powered hierarchical structures. Building on these explicit patterns, we design a unified reasoning framework that seamlessly integrates models' internal reasoning capabilities and external reasoning guidelines, enabling efficient inference with minimal tree iterations. This novel paradigm strikes a compelling balance between performance and efficiency. Extensive experiments demonstrate AStar's effectiveness, achieving superior accuracy (54.0%) on the MathVerse benchmark with a 7B backbone, surpassing GPT-4o (50.2%) while maintaining substantial data and computational efficiency.

Neural architecture search (NAS) automates the design process of high-performing architectures, but remains bottlenecked by expensive performance evaluation. Most existing studies that achieve faster evaluation are mostly tied to cell-based search spaces and graph encodings tailored to those individual search spaces, limiting their flexibility and scalability when applied to more expressive search spaces. In this work, we aim to close the gap of individual search space restrictions and search space dependent network representations. We present ONNX-Bench, a benchmark consisting of a collection of neural networks in a unified format based on ONNX files. ONNX-Bench includes all open-source NAS-bench-based neural networks, resulting in a total size of more than 600k {architecture, accuracy} pairs. This benchmark allows creating a shared neural network representation, ONNX-Net, able to represent any neural architecture using natural language descriptions acting as an input to a performance predictor. This text-based encoding can accommodate arbitrary layer types, operation parameters, and heterogeneous topologies, enabling a single surrogate to generalise across all neural architectures rather than being confined to cell-based search spaces. Experiments show strong zero-shot performance across disparate search spaces using only a small amount of pretraining samples, enabling the unprecedented ability to evaluate any neural network architecture instantly.

Amid mounting concern about the reliability and credibility of machine learning research, we present a principled framework for making robust and generalizable claims: the multiverse analysis. Our framework builds upon the multiverse analysis (Steegen et al., 2016) introduced in response to psychology's own reproducibility crisis. To efficiently explore high-dimensional and often continuous ML search spaces, we model the multiverse with a Gaussian Process surrogate and apply Bayesian experimental design. Our framework is designed to facilitate drawing robust scientific conclusions about model performance, and thus our approach focuses on exploration rather than conventional optimization. In the first of two case studies, we investigate disputed claims about the relative merit of adaptive optimizers. Second, we synthesize conflicting research on the effect of learning rate on the large batch training generalization gap. For the machine learning community, the multiverse analysis is a simple and effective technique for identifying robust claims, for increasing transparency, and a step toward improved reproducibility.

Efficient performance estimation of architectures drawn from large search spaces is essential to Neural Architecture Search. One-Shot methods tackle this challenge by training one supernet to approximate the performance of every architecture in the search space via weight-sharing, thereby drastically reducing the search cost. However, due to coupled optimization between child architectures caused by weight-sharing, One-Shot supernet's performance estimation could be inaccurate, leading to degraded search outcomes. To address this issue, Few-Shot NAS reduces the level of weight-sharing by splitting the One-Shot supernet into multiple separated sub-supernets via edge-wise (layer-wise) exhaustive partitioning. Since each partition of the supernet is not equally important, it necessitates the design of a more effective splitting criterion. In this work, we propose a gradient matching score (GM) that leverages gradient information at the shared weight for making informed splitting decisions. Intuitively, gradients from different child models can be used to identify whether they agree on how to update the shared modules, and subsequently to decide if they should share the same weight. Compared with exhaustive partitioning, the proposed criterion significantly reduces the branching factor per edge. This allows us to split more edges (layers) for a given budget, resulting in substantially improved performance as NAS search spaces usually include dozens of edges (layers). Extensive empirical evaluations of the proposed method on a wide range of search spaces (NASBench-201, DARTS, MobileNet Space), datasets (cifar10, cifar100, ImageNet) and search algorithms (DARTS, SNAS, RSPS, ProxylessNAS, OFA) demonstrate that it significantly outperforms its Few-Shot counterparts while surpassing previous comparable methods in terms of the accuracy of derived architectures.

A genetic algorithm is suitable for exploring large search spaces as it finds an approximate solution. Because of this advantage, genetic algorithm is effective in exploring vast and unknown space such as molecular search space. Though the algorithm is suitable for searching vast chemical space, it is difficult to optimize pharmacological properties while maintaining molecular substructure. To solve this issue, we introduce a genetic algorithm featuring a constrained molecular inverse design. The proposed algorithm successfully produces valid molecules for crossover and mutation. Furthermore, it optimizes specific properties while adhering to structural constraints using a two-phase optimization. Experiments prove that our algorithm effectively finds molecules that satisfy specific properties while maintaining structural constraints.

Neural Architecture Search (NAS) is an exciting new field which promises to be as much as a game-changer as Convolutional Neural Networks were in 2012. Despite many great works leading to substantial improvements on a variety of tasks, comparison between different methods is still very much an open issue. While most algorithms are tested on the same datasets, there is no shared experimental protocol followed by all. As such, and due to the under-use of ablation studies, there is a lack of clarity regarding why certain methods are more effective than others. Our first contribution is a benchmark of 8 NAS methods on 5 datasets. To overcome the hurdle of comparing methods with different search spaces, we propose using a method's relative improvement over the randomly sampled average architecture, which effectively removes advantages arising from expertly engineered search spaces or training protocols. Surprisingly, we find that many NAS techniques struggle to significantly beat the average architecture baseline. We perform further experiments with the commonly used DARTS search space in order to understand the contribution of each component in the NAS pipeline. These experiments highlight that: (i) the use of tricks in the evaluation protocol has a predominant impact on the reported performance of architectures; (ii) the cell-based search space has a very narrow accuracy range, such that the seed has a considerable impact on architecture rankings; (iii) the hand-designed macro-structure (cells) is more important than the searched micro-structure (operations); and (iv) the depth-gap is a real phenomenon, evidenced by the change in rankings between 8 and 20 cell architectures. To conclude, we suggest best practices, that we hope will prove useful for the community and help mitigate current NAS pitfalls. The code used is available at https://github.com/antoyang/NAS-Benchmark.

Based on the weight-sharing mechanism, one-shot NAS methods train a supernet and then inherit the pre-trained weights to evaluate sub-models, largely reducing the search cost. However, several works have pointed out that the shared weights suffer from different gradient descent directions during training. And we further find that large gradient variance occurs during supernet training, which degrades the supernet ranking consistency. To mitigate this issue, we propose to explicitly minimize the gradient variance of the supernet training by jointly optimizing the sampling distributions of PAth and DAta (PA&DA). We theoretically derive the relationship between the gradient variance and the sampling distributions, and reveal that the optimal sampling probability is proportional to the normalized gradient norm of path and training data. Hence, we use the normalized gradient norm as the importance indicator for path and training data, and adopt an importance sampling strategy for the supernet training. Our method only requires negligible computation cost for optimizing the sampling distributions of path and data, but achieves lower gradient variance during supernet training and better generalization performance for the supernet, resulting in a more consistent NAS. We conduct comprehensive comparisons with other improved approaches in various search spaces. Results show that our method surpasses others with more reliable ranking performance and higher accuracy of searched architectures, showing the effectiveness of our method. Code is available at https://github.com/ShunLu91/PA-DA.

This paper introduces TempSamp-R1, a new reinforcement fine-tuning framework designed to improve the effectiveness of adapting multimodal large language models (MLLMs) to video temporal grounding tasks. We reveal that existing reinforcement learning methods, such as Group Relative Policy Optimization (GRPO), rely on on-policy sampling for policy updates. However, in tasks with large temporal search spaces, this strategy becomes both inefficient and limited in performance, as it often fails to identify temporally accurate solutions. To address this limitation, TempSamp-R1 leverages ground-truth annotations as off-policy supervision to provide temporally precise guidance, effectively compensating for the sparsity and misalignment in on-policy solutions. To further stabilize training and reduce variance in reward-based updates, TempSamp-R1 provides a non-linear soft advantage computation method that dynamically reshapes the reward feedback via an asymmetric transformation. By employing a hybrid Chain-of-Thought (CoT) training paradigm, TempSamp-R1 optimizes a single unified model to support both CoT and non-CoT inference modes, enabling efficient handling of queries with varying reasoning complexity. Experimental results demonstrate that TempSamp-R1 outperforms GRPO-based baselines, establishing new state-of-the-art performance on benchmark datasets: Charades-STA (R1@0.7: 52.9%, +2.7%), ActivityNet Captions (R1@0.5: 56.0%, +5.3%), and QVHighlights (mAP: 30.0%, +3.0%). Moreover, TempSamp-R1 shows robust few-shot generalization capabilities under limited data. Code: https://github.com/HVision-NKU/TempSamp-R1

Autonomous scientific discovery systems offer the potential to accelerate research by automating the process of hypothesis generation and validation. However, current systems operate within constrained search spaces or require predefined research questions, limiting their capacity for true open-ended inquiry. Furthermore, while they generate hypotheses iteratively, they largely lack the ability to explicitly synthesize their own accumulated findings to uncover complex, interconnected phenomena. We introduce DiscoPER, an autonomous large language model-powered framework that conducts open-ended research by dynamically generating and executing code to explore datasets without pre-specified research objectives. To ensure rigorous scientific validity, every proposed discovery must pass statistical testing. To overcome the limitations of isolated search, our framework introduces a second-order reasoning mechanism that periodically analyzes its own accumulated discoveries. By treating prior discoveries as empirical data, DiscoPER identifies structural patterns, confounds, and epistemic gaps, actively redirecting hypothesis exploration toward uncharted regions of the search space. The search space is further expanded by incorporating tool use, enabling the system to explore hypotheses beyond structured metadata by seamlessly processing and extracting useful information from multimodal sources like images. Evaluated on iNatDisco, a new multimodal ecological knowledge benchmark with pattern-level ground truth obtained from peer-reviewed literature, DiscoPER recovers 8 of 9 known patterns with a 72.7% hypothesis support rate, outperforming both classical causal discovery and LLM-guided baselines. Ablations show that DiscoPER scales with more data, and confirms the benefits of second-order meta-reflection.

Training-free metrics (a.k.a. zero-cost proxies) are widely used to avoid resource-intensive neural network training, especially in Neural Architecture Search (NAS). Recent studies show that existing training-free metrics have several limitations, such as limited correlation and poor generalisation across different search spaces and tasks. Hence, we propose Sample-Wise Activation Patterns and its derivative, SWAP-Score, a novel high-performance training-free metric. It measures the expressivity of networks over a batch of input samples. The SWAP-Score is strongly correlated with ground-truth performance across various search spaces and tasks, outperforming 15 existing training-free metrics on NAS-Bench-101/201/301 and TransNAS-Bench-101. The SWAP-Score can be further enhanced by regularisation, which leads to even higher correlations in cell-based search space and enables model size control during the search. For example, Spearman's rank correlation coefficient between regularised SWAP-Score and CIFAR-100 validation accuracies on NAS-Bench-201 networks is 0.90, significantly higher than 0.80 from the second-best metric, NWOT. When integrated with an evolutionary algorithm for NAS, our SWAP-NAS achieves competitive performance on CIFAR-10 and ImageNet in approximately 6 minutes and 9 minutes of GPU time respectively.

There is a constant need for high-performing and computationally efficient neural network models for image super-resolution: computationally efficient models can be used via low-capacity devices and reduce carbon footprints. One way to obtain such models is to compress models, e.g. quantization. Another way is a neural architecture search that automatically discovers new, more efficient solutions. We propose a novel quantization-aware procedure, the QuantNAS that combines pros of these two approaches. To make QuantNAS work, the procedure looks for quantization-friendly super-resolution models. The approach utilizes entropy regularization, quantization noise, and Adaptive Deviation for Quantization (ADQ) module to enhance the search procedure. The entropy regularization technique prioritizes a single operation within each block of the search space. Adding quantization noise to parameters and activations approximates model degradation after quantization, resulting in a more quantization-friendly architectures. ADQ helps to alleviate problems caused by Batch Norm blocks in super-resolution models. Our experimental results show that the proposed approximations are better for search procedure than direct model quantization. QuantNAS discovers architectures with better PSNR/BitOps trade-off than uniform or mixed precision quantization of fixed architectures. We showcase the effectiveness of our method through its application to two search spaces inspired by the state-of-the-art SR models and RFDN. Thus, anyone can design a proper search space based on an existing architecture and apply our method to obtain better quality and efficiency. The proposed procedure is 30\% faster than direct weight quantization and is more stable.

Hyperparameter optimization (HPO) is a core problem for the machine learning community and remains largely unsolved due to the significant computational resources required to evaluate hyperparameter configurations. As a result, a series of recent related works have focused on the direction of transfer learning for quickly fine-tuning hyperparameters on a dataset. Unfortunately, the community does not have a common large-scale benchmark for comparing HPO algorithms. Instead, the de facto practice consists of empirical protocols on arbitrary small-scale meta-datasets that vary inconsistently across publications, making reproducibility a challenge. To resolve this major bottleneck and enable a fair and fast comparison of black-box HPO methods on a level playing field, we propose HPO-B, a new large-scale benchmark in the form of a collection of meta-datasets. Our benchmark is assembled and preprocessed from the OpenML repository and consists of 176 search spaces (algorithms) evaluated sparsely on 196 datasets with a total of 6.4 million hyperparameter evaluations. For ensuring reproducibility on our benchmark, we detail explicit experimental protocols, splits, and evaluation measures for comparing methods for both non-transfer, as well as, transfer learning HPO.

In large multimodal models (LMMs), the perception of non-language modalities (e.g., visual representations) is usually not on par with the large language models (LLMs)' powerful reasoning capabilities, deterring LMMs' performance on challenging downstream tasks. This weakness has been recently mitigated by replacing the vision encoder with a mixture-of-experts (MoE), which provides rich, multi-granularity, and diverse representations required by diverse downstream tasks. The performance of multimodal MoE largely depends on its router, which reweights and mixes the representations of different experts for each input. However, we find that the end-to-end trained router does not always produce the optimal routing weights for every test sample. To bridge the gap, we propose a novel and efficient method "Re-Routing in Test-Time(R2-T2) that locally optimizes the vector of routing weights in test-time by moving it toward those vectors of the correctly predicted samples in a neighborhood of the test sample. We propose three R2-T2 strategies with different optimization objectives and neighbor-search spaces. R2-T2 consistently and greatly improves state-of-the-art LMMs' performance on challenging benchmarks of diverse tasks, without training any base-model parameters.

DARTS is a popular algorithm for neural architecture search (NAS). Despite its great advantage in search efficiency, DARTS often suffers weak stability, which reflects in the large variation among individual trials as well as the sensitivity to the hyper-parameters of the search process. This paper owes such instability to an optimization gap between the super-network and its sub-networks, namely, improving the validation accuracy of the super-network does not necessarily lead to a higher expectation on the performance of the sampled sub-networks. Then, we point out that the gap is due to the inaccurate estimation of the architectural gradients, based on which we propose an amended estimation method. Mathematically, our method guarantees a bounded error from the true gradients while the original estimation does not. Our approach bridges the gap from two aspects, namely, amending the estimation on the architectural gradients, and unifying the hyper-parameter settings in the search and re-training stages. Experiments on CIFAR10 and ImageNet demonstrate that our approach largely improves search stability and, more importantly, enables DARTS-based approaches to explore much larger search spaces that have not been investigated before.

AlphaEvolve is a generic evolutionary coding agent that combines the generative capabilities of LLMs with automated evaluation in an iterative evolutionary framework that proposes, tests, and refines algorithmic solutions to challenging scientific and practical problems. In this paper we showcase AlphaEvolve as a tool for autonomously discovering novel mathematical constructions and advancing our understanding of long-standing open problems. To demonstrate its breadth, we considered a list of 67 problems spanning mathematical analysis, combinatorics, geometry, and number theory. The system rediscovered the best known solutions in most of the cases and discovered improved solutions in several. In some instances, AlphaEvolve is also able to generalize results for a finite number of input values into a formula valid for all input values. Furthermore, we are able to combine this methodology with Deep Think and AlphaProof in a broader framework where the additional proof-assistants and reasoning systems provide automated proof generation and further mathematical insights. These results demonstrate that large language model-guided evolutionary search can autonomously discover mathematical constructions that complement human intuition, at times matching or even improving the best known results, highlighting the potential for significant new ways of interaction between mathematicians and AI systems. We present AlphaEvolve as a powerful new tool for mathematical discovery, capable of exploring vast search spaces to solve complex optimization problems at scale, often with significantly reduced requirements on preparation and computation time.

GPU kernels are the workhorse of modern deep learning, and optimizing them (via evolutionary search or coding agents) usually requires repeated measurement on target hardware. While these measurements provide the ground-truth signal necessary for kernel search, they are costly, because each evaluation of a kernel requires compilation and repeated execution on a GPU. As improvements in LLM inference reduce the cost of writing novel kernels and LLM-driven searches scale to large search budgets, on-device evaluation becomes a bottleneck. To address this, we study how LLMs can serve as selective GPU surrogates for kernel evaluation, by forecasting the performance of proposed kernels. A useful surrogate should be accurate, and it should be selective, by knowing when it could be wrong, and deferring to the GPU. To evaluate surrogates, we measure whether their forecasts are accurate, calibrated, and practically useful for recovering fast kernels under limited GPU-measurement budgets. Next, we study whether reinforcement learning can improve forecast accuracy and confidence calibration. Our experiments demonstrate that LLMs can accurately forecast relative kernel performance, that their utility can be improved through reinforcement learning. Used inside a kernel search, the surrogate lets the search consider several times as many candidates under the same GPU evaluation budget, and that leads to finding faster kernels than an equal-budget baseline. These results suggest that LLMs can play a broader role in kernel optimization, by acting as virtual models of a GPU rather than solely as kernel generators for search.

Large Language Model (LLM)-based agents have recently shown impressive capabilities in complex reasoning and tool use via multi-step interactions with their environments. While these agents have the potential to tackle complicated tasks, their problem-solving process, i.e., agents' interaction trajectory leading to task completion, remains underexploited. These trajectories contain rich feedback that can navigate agents toward the right directions for solving problems correctly. Although prevailing approaches, such as Monte Carlo Tree Search (MCTS), can effectively balance exploration and exploitation, they ignore the interdependence among various trajectories and lack the diversity of search spaces, which leads to redundant reasoning and suboptimal outcomes. To address these challenges, we propose SE-Agent, a Self-Evolution framework that enables Agents to optimize their reasoning processes iteratively. Our approach revisits and enhances former pilot trajectories through three key operations: revision, recombination, and refinement. This evolutionary mechanism enables two critical advantages: (1) it expands the search space beyond local optima by intelligently exploring diverse solution paths guided by previous trajectories, and (2) it leverages cross-trajectory inspiration to efficiently enhance performance while mitigating the impact of suboptimal reasoning paths. Through these mechanisms, SE-Agent achieves continuous self-evolution that incrementally improves reasoning quality. We evaluate SE-Agent on SWE-bench Verified to resolve real-world GitHub issues. Experimental results across five strong LLMs show that integrating SE-Agent delivers up to 55% relative improvement, achieving state-of-the-art performance among all open-source agents on SWE-bench Verified. Our code and demonstration materials are publicly available at https://github.com/JARVIS-Xs/SE-Agent.

Reconstructing building wireframe from airborne LiDAR point clouds yields a compact, topology-centric representation that enables structural understanding beyond dense meshes. Yet a key limitation persists: conventional methods have failed to achieve accurate wireframe reconstruction in regions afflicted by significant noise, sparsity, or internal corners. This failure stems from the inability to establish an adaptive search space to effectively leverage the rich 3D geometry of large, sparse building point clouds. In this work, we address this challenge with Delaunay Canopy, which utilizes the Delaunay graph as a geometric prior to define a geometrically adaptive search space. Central to our approach is Delaunay Graph Scoring, which not only reconstructs the underlying geometric manifold but also yields region-wise curvature signatures to robustly guide the reconstruction. Built on this foundation, our corner and wire selection modules leverage the Delaunay-induced prior to focus on highly probable elements, thereby shaping the search space and enabling accurate prediction even in previously intractable regions. Extensive experiments on the Building3D Tallinn city and entry-level datasets demonstrate state-of-the-art wireframe reconstruction, delivering accurate predictions across diverse and complex building geometries.

Understanding generalization in deep neural networks is an active area of research. A promising avenue of exploration has been that of margin measurements: the shortest distance to the decision boundary for a given sample or its representation internal to the network. While margins have been shown to be correlated with the generalization ability of a model when measured at its hidden representations (hidden margins), no such link between large margins and generalization has been established for input margins. We show that while input margins are not generally predictive of generalization, they can be if the search space is appropriately constrained. We develop such a measure based on input margins, which we refer to as `constrained margins'. The predictive power of this new measure is demonstrated on the 'Predicting Generalization in Deep Learning' (PGDL) dataset and contrasted with hidden representation margins. We find that constrained margins achieve highly competitive scores and outperform other margin measurements in general. This provides a novel insight on the relationship between generalization and classification margins, and highlights the importance of considering the data manifold for investigations of generalization in DNNs.

Neural networks for image recognition have evolved through extensive manual design from simple chain-like models to structures with multiple wiring paths. The success of ResNets and DenseNets is due in large part to their innovative wiring plans. Now, neural architecture search (NAS) studies are exploring the joint optimization of wiring and operation types, however, the space of possible wirings is constrained and still driven by manual design despite being searched. In this paper, we explore a more diverse set of connectivity patterns through the lens of randomly wired neural networks. To do this, we first define the concept of a stochastic network generator that encapsulates the entire network generation process. Encapsulation provides a unified view of NAS and randomly wired networks. Then, we use three classical random graph models to generate randomly wired graphs for networks. The results are surprising: several variants of these random generators yield network instances that have competitive accuracy on the ImageNet benchmark. These results suggest that new efforts focusing on designing better network generators may lead to new breakthroughs by exploring less constrained search spaces with more room for novel design.

As language model agents are applied to real world problems of increasing complexity, they will be expected to formulate plans across large search spaces. If those plans fail for reasons beyond their control, how well do language agents search for alternative ways to achieve their goals? We devise a specialized agentic planning benchmark to study this question. Each planning problem is solved via combinations of function calls. The agent searches for relevant functions from a set of over four thousand possibilities, and observes environmental feedback in the form of function outputs or error messages. Our benchmark confronts the agent with external failures in its workflow, such as functions that suddenly become unavailable. At the same time, even with the introduction of these failures, we guarantee that the task remains solvable. Ideally, an agent's performance on the planning task should not be affected by the presence of external failures. Overall, we find that language agents struggle to formulate and execute backup plans in response to environment feedback. While state-of-the-art models are often able to identify the correct function to use in the right context, they struggle to adapt to feedback from the environment and often fail to pursue alternate courses of action, even when the search space is artificially restricted. We provide a systematic analysis of the failures of both open-source and commercial models, examining the effects of search space size, as well as the benefits of scaling model size in our setting. Our analysis identifies key challenges for current generative models as well as promising directions for future work.

Large Language Models (LLMs) have revolutionized natural language processing through their state of art reasoning capabilities. This paper explores the convergence of LLM reasoning techniques and feature generation for machine learning tasks. We examine four key reasoning approaches: Chain of Thought, Tree of Thoughts, Retrieval-Augmented Generation, and Thought Space Exploration. Our analysis reveals how these approaches can be used to identify effective feature generation rules without having to manually specify search spaces. The paper categorizes LLM-based feature generation methods across various domains including finance, healthcare, and text analytics. LLMs can extract key information from clinical notes and radiology reports in healthcare, by enabling more efficient data utilization. In finance, LLMs facilitate text generation, summarization, and entity extraction from complex documents. We analyze evaluation methodologies for assessing feature quality and downstream performance, with particular attention to OCTree's decision tree reasoning approach that provides language-based feedback for iterative improvements. Current challenges include hallucination, computational efficiency, and domain adaptation. As of March 2025, emerging approaches include inference-time compute scaling, reinforcement learning, and supervised fine-tuning with model distillation. Future directions point toward multimodal feature generation, self-improving systems, and neuro-symbolic approaches. This paper provides a detailed overview of an emerging field that promises to automate and enhance feature engineering through language model reasoning.

Modular approaches, which use a different composition of modules for each problem and avoid forgetting by design, have been shown to be a promising direction in continual learning (CL). However, searching through the large, discrete space of possible module compositions is a challenge because evaluating a composition's performance requires a round of neural network training. To address this challenge, we develop a modular CL framework, called PICLE, that accelerates search by using a probabilistic model to cheaply compute the fitness of each composition. The model combines prior knowledge about good module compositions with dataset-specific information. Its use is complemented by splitting up the search space into subsets, such as perceptual and latent subsets. We show that PICLE is the first modular CL algorithm to achieve different types of transfer while scaling to large search spaces. We evaluate it on two benchmark suites designed to capture different desiderata of CL techniques. On these benchmarks, PICLE offers significantly better performance than state-of-the-art CL baselines.

Iterative improvement of model architectures is fundamental to deep learning: Transformers first enabled scaling, and recent advances in model hybridization have pushed the quality-efficiency frontier. However, optimizing architectures remains challenging and expensive. Current automated or manual approaches fall short, largely due to limited progress in the design of search spaces and due to the simplicity of resulting patterns and heuristics. In this work, we propose a new approach for the synthesis of tailored architectures (STAR). Our approach combines a novel search space based on the theory of linear input-varying systems, supporting a hierarchical numerical encoding into architecture genomes. STAR genomes are automatically refined and recombined with gradient-free, evolutionary algorithms to optimize for multiple model quality and efficiency metrics. Using STAR, we optimize large populations of new architectures, leveraging diverse computational units and interconnection patterns, improving over highly-optimized Transformers and striped hybrid models on the frontier of quality, parameter size, and inference cache for autoregressive language modeling.

Neural networks are sensitive to hyper-parameter and architecture choices. Automated Machine Learning (AutoML) is a promising paradigm for automating these choices. Current ML software libraries, however, are quite limited in handling the dynamic interactions among the components of AutoML. For example, efficientNAS algorithms, such as ENAS and DARTS, typically require an implementation coupling between the search space and search algorithm, the two key components in AutoML. Furthermore, implementing a complex search flow, such as searching architectures within a loop of searching hardware configurations, is difficult. To summarize, changing the search space, search algorithm, or search flow in current ML libraries usually requires a significant change in the program logic. In this paper, we introduce a new way of programming AutoML based on symbolic programming. Under this paradigm, ML programs are mutable, thus can be manipulated easily by another program. As a result, AutoML can be reformulated as an automated process of symbolic manipulation. With this formulation, we decouple the triangle of the search algorithm, the search space and the child program. This decoupling makes it easy to change the search space and search algorithm (without and with weight sharing), as well as to add search capabilities to existing code and implement complex search flows. We then introduce PyGlove, a new Python library that implements this paradigm. Through case studies on ImageNet and NAS-Bench-101, we show that with PyGlove users can easily convert a static program into a search space, quickly iterate on the search spaces and search algorithms, and craft complex search flows to achieve better results.

Despite the impressive capabilities of Large Language Models (LLMs) on various tasks, they still struggle with scenarios that involves complex reasoning and planning. Recent work proposed advanced prompting techniques and the necessity of fine-tuning with high-quality data to augment LLMs' reasoning abilities. However, these approaches are inherently constrained by data availability and quality. In light of this, self-correction and self-learning emerge as viable solutions, employing strategies that allow LLMs to refine their outputs and learn from self-assessed rewards. Yet, the efficacy of LLMs in self-refining its response, particularly in complex reasoning and planning task, remains dubious. In this paper, we introduce AlphaLLM for the self-improvements of LLMs, which integrates Monte Carlo Tree Search (MCTS) with LLMs to establish a self-improving loop, thereby enhancing the capabilities of LLMs without additional annotations. Drawing inspiration from the success of AlphaGo, AlphaLLM addresses the unique challenges of combining MCTS with LLM for self-improvement, including data scarcity, the vastness search spaces of language tasks, and the subjective nature of feedback in language tasks. AlphaLLM is comprised of prompt synthesis component, an efficient MCTS approach tailored for language tasks, and a trio of critic models for precise feedback. Our experimental results in mathematical reasoning tasks demonstrate that AlphaLLM significantly enhances the performance of LLMs without additional annotations, showing the potential for self-improvement in LLMs.

We have made significant progress towards building foundational video diffusion models. As these models are trained using large-scale unsupervised data, it has become crucial to adapt these models to specific downstream tasks. Adapting these models via supervised fine-tuning requires collecting target datasets of videos, which is challenging and tedious. In this work, we utilize pre-trained reward models that are learned via preferences on top of powerful vision discriminative models to adapt video diffusion models. These models contain dense gradient information with respect to generated RGB pixels, which is critical to efficient learning in complex search spaces, such as videos. We show that backpropagating gradients from these reward models to a video diffusion model can allow for compute and sample efficient alignment of the video diffusion model. We show results across a variety of reward models and video diffusion models, demonstrating that our approach can learn much more efficiently in terms of reward queries and computation than prior gradient-free approaches. Our code, model weights,and more visualization are available at https://vader-vid.github.io.

Automated feature engineering plays a critical role in improving predictive model performance for tabular learning tasks. Traditional automated feature engineering methods are limited by their reliance on pre-defined transformations within fixed, manually designed search spaces, often neglecting domain knowledge. Recent advances using Large Language Models (LLMs) have enabled the integration of domain knowledge into the feature engineering process. However, existing LLM-based approaches use direct prompting or rely solely on validation scores for feature selection, failing to leverage insights from prior feature discovery experiments or establish meaningful reasoning between feature generation and data-driven performance. To address these challenges, we propose LLM-FE, a novel framework that combines evolutionary search with the domain knowledge and reasoning capabilities of LLMs to automatically discover effective features for tabular learning tasks. LLM-FE formulates feature engineering as a program search problem, where LLMs propose new feature transformation programs iteratively, and data-driven feedback guides the search process. Our results demonstrate that LLM-FE consistently outperforms state-of-the-art baselines, significantly enhancing the performance of tabular prediction models across diverse classification and regression benchmarks.

I/O performance is crucial to efficiency in data-intensive scientific computing; but tuning large-scale storage systems is complex, costly, and notoriously manpower-intensive, making it inaccessible for most domain scientists. To address this problem, we propose STELLAR, an autonomous tuner for high-performance parallel file systems. Our evaluations show that STELLAR almost always selects near-optimal parameter configurations for parallel file systems within the first five attempts, even for previously unseen applications. STELLAR differs fundamentally from traditional autotuning methods, which often require hundreds of thousands of iterations to converge. Powered by large language models (LLMs), STELLAR enables autonomous end-to-end agentic tuning by (1) accurately extracting tunable parameters from software manuals, (2) analyzing I/O trace logs generated by applications, (3) selecting initial tuning strategies, (4) rerunning applications on real systems and collecting I/O performance feedback, (5) adjusting tuning strategies and repeating the tuning cycle, and (6) reflecting on and summarizing tuning experiences into reusable knowledge for future optimizations. STELLAR integrates retrieval-augmented generation (RAG), tool execution, LLM-based reasoning, and a multiagent design to stabilize reasoning and combat hallucinations. We evaluate the impact of each component on optimization outcomes, providing design insights for similar systems in other optimization domains. STELLAR's architecture and empirical results highlight a promising approach to complex system optimization, especially for problems with large search spaces and high exploration costs, while making I/O tuning more accessible to domain scientists with minimal added resources.

Embodiment co-design aims to optimize a robot's morphology and control policy simultaneously. While prior work has demonstrated its potential for generating environment-adaptive robots, this field still faces persistent challenges in optimization efficiency due to the (i) combinatorial nature of morphological search spaces and (ii) intricate dependencies between morphology and control. We prove that the ineffective morphology representation and unbalanced reward signals between the design and control stages are key obstacles to efficiency. To advance towards efficient embodiment co-design, we propose BodyGen, which utilizes (1) topology-aware self-attention for both design and control, enabling efficient morphology representation with lightweight model sizes; (2) a temporal credit assignment mechanism that ensures balanced reward signals for optimization. With our findings, Body achieves an average 60.03% performance improvement against state-of-the-art baselines. We provide codes and more results on the website: https://genesisorigin.github.io.

Resource scheduling and allocation is a critical component of many high impact systems ranging from congestion control to cloud computing. Finding more optimal solutions to these problems often has significant impact on resource and time savings, reducing device wear-and-tear, and even potentially improving carbon emissions. In this paper, we focus on a specific instance of a scheduling problem, namely the memory mapping problem that occurs during compilation of machine learning programs: That is, mapping tensors to different memory layers to optimize execution time. We introduce an approach for solving the memory mapping problem using Reinforcement Learning. RL is a solution paradigm well-suited for sequential decision making problems that are amenable to planning, and combinatorial search spaces with high-dimensional data inputs. We formulate the problem as a single-player game, which we call the mallocGame, such that high-reward trajectories of the game correspond to efficient memory mappings on the target hardware. We also introduce a Reinforcement Learning agent, mallocMuZero, and show that it is capable of playing this game to discover new and improved memory mapping solutions that lead to faster execution times on real ML workloads on ML accelerators. We compare the performance of mallocMuZero to the default solver used by the Accelerated Linear Algebra (XLA) compiler on a benchmark of realistic ML workloads. In addition, we show that mallocMuZero is capable of improving the execution time of the recently published AlphaTensor matrix multiplication model.

While interpretable models such as concept bottleneck models (CBMs) and program synthesis methods enable verification of model decisions, their evaluation is typically limited to simple tasks, leaving complex reasoning on real-world images largely unexplored. We introduce COCOLogic-V2, an object-centric dataset for visual inductive reasoning on real-world images covering a broad subset of first-order logic. By categorizing samples into positive variants, near-boundary (NB), and far-from-boundary (FB) negatives, COCOLogic-V2 enables fine-grained diagnosis of model accountability. Our evaluations show that models tend to separate positive and FB samples well but fail on NB samples, while perceptual noise and large rule-induced search spaces pose additional challenges in few-shot settings. Together, these results highlight that visual inductive reasoning remains an open challenge and COCOLogic-V2 provides a concrete foundation for advancing methods in this direction.

Multi-agent systems (MAS) offer a scalable path forward for agentic AI, comprising multiple LLM-based agents, each assigned a system prompt and a position within a workflow that governs inter-agent coordination and output aggregation. System prompts thus form a critical and accessible optimization surface: they specify agents' roles and behaviors, enabling system-level improvements without model finetuning. Although prompt optimization has shown substantial potential for single LLMs, extending it to MAS poses distinct challenges, notably an exponentially growing search space. It remains unclear whether, when, and by how much prompt optimization improves MAS performance, and how sensitive such gains are to system configuration. In this work, we systematically study system-prompt optimization across a broad range of MAS setups varying in task, workflow, communication protocol, and team size, benchmarking two prompt optimizers that naturally extend state-of-the-art single-agent methods. The results reveal its potential to unlock significant gains while exposing open challenges, characterizing when and how much prompt optimization helps across diverse MAS settings.

The emerging paradigm of AI co-scientists focuses on tasks characterized by repeatable verification, where agents explore search spaces in 'guess and check' loops. This paradigm does not extend to problems where repeated evaluation is impossible and ground truth is established by the consensus synthesis of theory and existing evidence. We evaluate a Gemini-based AI environment designed to support collaborative scientific assessment, integrated into a standard scientific workflow. In collaboration with a diverse group of 13 scientists working in the field of climate science, we tested the system on a complex topic: the stability of the Atlantic Meridional Overturning Circulation (AMOC). Our results show that AI can accelerate the scientific workflow. The group produced a comprehensive synthesis of 79 papers through 104 revision cycles in just over 46 person-hours. AI contribution was significant: most AI-generated content was retained in the report. AI also helped maintain logical consistency and presentation quality. However, expert additions were crucial to ensure its acceptability: less than half of the report was produced by AI. Furthermore, substantial oversight was required to expand and elevate the content to rigorous scientific standards.

Large language models (LLMs) are increasingly used to evolve programs and multi-agent systems, yet most existing approaches rely on overwrite-based mutations that maintain only a single candidate at a time. Such methods discard useful variants, suffer from destructive edits, and explore a brittle search space prone to structural failure. We introduce EvoLattice, a framework that represents an entire population of candidate programs or agent behaviors within a single directed acyclic graph. Each node stores multiple persistent alternatives, and every valid path through the graph defines a distinct executable candidate, yielding a large combinatorial search space without duplicating structure. EvoLattice enables fine-grained alternative-level evaluation by scoring each alternative across all paths in which it appears, producing statistics that reveal how local design choices affect global performance. These statistics provide a dense, data-driven feedback signal for LLM-guided mutation, recombination, and pruning, while preserving successful components. Structural correctness is guaranteed by a deterministic self-repair mechanism that enforces acyclicity and dependency consistency independently of the LLM. EvoLattice naturally extends to agent evolution by interpreting alternatives as prompt fragments or sub-agent behaviors. Across program synthesis (proxy and optimizer meta-learning), EvoLattice yields more stable evolution, greater expressivity, and stronger improvement trajectories than prior LLM-guided methods. The resulting dynamics resemble quality-diversity optimization, emerging implicitly from EvoLattice's internal multi-alternative representation rather than an explicit external archive.

The study emphasizes the challenge of finding the optimal trade-off between bias and variance, especially as hyperparameter optimization increases in complexity. Through empirical analysis, three hyperparameter tuning algorithms Tree-structured Parzen Estimator (TPE), Genetic Search, and Random Search are evaluated across regression and classification tasks. The results show that nonlinear models, with properly tuned hyperparameters, significantly outperform linear models. Interestingly, Random Search excelled in regression tasks, while TPE was more effective for classification tasks. This suggests that there is no one-size-fits-all solution, as different algorithms perform better depending on the task and model type. The findings underscore the importance of selecting the appropriate tuning method and highlight the computational challenges involved in optimizing machine learning models, particularly as search spaces expand.

Recent advancements in Large Language Models have transformed ML/AI development, necessitating a reevaluation of AutoML principles for the Retrieval-Augmented Generation (RAG) systems. To address the challenges of hyper-parameter optimization and online adaptation in RAG, we propose the AutoRAG-HP framework, which formulates the hyper-parameter tuning as an online multi-armed bandit (MAB) problem and introduces a novel two-level Hierarchical MAB (Hier-MAB) method for efficient exploration of large search spaces. We conduct extensive experiments on tuning hyper-parameters, such as top-k retrieved documents, prompt compression ratio, and embedding methods, using the ALCE-ASQA and Natural Questions datasets. Our evaluation from jointly optimization all three hyper-parameters demonstrate that MAB-based online learning methods can achieve Recall@5 approx 0.8 for scenarios with prominent gradients in search space, using only sim20% of the LLM API calls required by the Grid Search approach. Additionally, the proposed Hier-MAB approach outperforms other baselines in more challenging optimization scenarios. The code will be made available at https://aka.ms/autorag.

Finding evidence for human opinion and behavior at scale is a challenging task, often requiring an understanding of sophisticated thought patterns among vast online communities found on social media. For example, studying how gun ownership is related to the perception of Freedom, requires a retrieval system that can operate at scale over social media posts, while dealing with two key challenges: (1) identifying abstract concept instances, (2) which can be instantiated differently across different communities. To address these, we introduce ConceptCarve, an evidence retrieval framework that utilizes traditional retrievers and LLMs to dynamically characterize the search space during retrieval. Our experiments show that ConceptCarve surpasses traditional retrieval systems in finding evidence within a social media community. It also produces an interpretable representation of the evidence for that community, which we use to qualitatively analyze complex thought patterns that manifest differently across the communities.

Large language models (LLMs) have significantly advanced autonomous software engineering, leading to a growing number of software engineering agents that assist developers in automatic program repair. Issue localization forms the basis for accurate patch generation. However, because of limitations caused by the context window length of LLMs, existing issue localization methods face challenges in balancing concise yet effective contexts and adequately comprehensive search spaces. In this paper, we introduce CoSIL, an LLM driven, simple yet powerful function level issue localization method without training or indexing. CoSIL reduces the search space through module call graphs, iteratively searches the function call graph to obtain relevant contexts, and uses context pruning to control the search direction and manage contexts effectively. Importantly, the call graph is dynamically constructed by the LLM during search, eliminating the need for pre-parsing. Experiment results demonstrate that CoSIL achieves a Top-1 localization success rate of 43 percent and 44.6 percent on SWE bench Lite and SWE bench Verified, respectively, using Qwen2.5 Coder 32B, outperforming existing methods by 8.6 to 98.2 percent. When CoSIL is applied to guide the patch generation stage, the resolved rate further improves by 9.3 to 31.5 percent.

Accelerated materials discovery is an urgent demand to drive advancements in fields such as energy conversion, storage, and catalysis. Property-directed generative design has emerged as a transformative approach for rapidly discovering new functional inorganic materials with multiple desired properties within vast and complex search spaces. However, this approach faces two primary challenges: data scarcity for functional properties and the multi-objective optimization required to balance competing tasks. Here, we present a multi-property-directed generative framework designed to overcome these limitations and enhance site symmetry-compliant crystal generation beyond P1 (translational) symmetry. By incorporating Wyckoff-position-based data augmentation and transfer learning, our framework effectively handles sparse and small functional datasets, enabling the generation of new stable materials simultaneously conditioned on targeted space group, band gap, and formation energy. Using this approach, we identified previously unknown thermodynamically and lattice-dynamically stable semiconductors in tetragonal, trigonal, and cubic systems, with bandgaps ranging from 0.13 to 2.20 eV, as validated by density functional theory (DFT) calculations. Additionally, we assessed their thermoelectric descriptors using DFT, indicating their potential suitability for thermoelectric applications. We believe our integrated framework represents a significant step forward in generative design of inorganic materials.

We show that even the most recent safety-aligned LLMs are not robust to simple adaptive jailbreaking attacks. First, we demonstrate how to successfully leverage access to logprobs for jailbreaking: we initially design an adversarial prompt template (sometimes adapted to the target LLM), and then we apply random search on a suffix to maximize the target logprob (e.g., of the token "Sure"), potentially with multiple restarts. In this way, we achieve nearly 100\% attack success rate -- according to GPT-4 as a judge -- on GPT-3.5/4, Llama-2-Chat-7B/13B/70B, Gemma-7B, and R2D2 from HarmBench that was adversarially trained against the GCG attack. We also show how to jailbreak all Claude models -- that do not expose logprobs -- via either a transfer or prefilling attack with 100\% success rate. In addition, we show how to use random search on a restricted set of tokens for finding trojan strings in poisoned models -- a task that shares many similarities with jailbreaking -- which is the algorithm that brought us the first place in the SaTML'24 Trojan Detection Competition. The common theme behind these attacks is that adaptivity is crucial: different models are vulnerable to different prompting templates (e.g., R2D2 is very sensitive to in-context learning prompts), some models have unique vulnerabilities based on their APIs (e.g., prefilling for Claude), and in some settings it is crucial to restrict the token search space based on prior knowledge (e.g., for trojan detection). We provide the code, prompts, and logs of the attacks at https://github.com/tml-epfl/llm-adaptive-attacks.

In this paper, we propose a framework named OCSampler to explore a compact yet effective video representation with one short clip for efficient video recognition. Recent works prefer to formulate frame sampling as a sequential decision task by selecting frames one by one according to their importance, while we present a new paradigm of learning instance-specific video condensation policies to select informative frames for representing the entire video only in a single step. Our basic motivation is that the efficient video recognition task lies in processing a whole sequence at once rather than picking up frames sequentially. Accordingly, these policies are derived from a light-weighted skim network together with a simple yet effective policy network within one step. Moreover, we extend the proposed method with a frame number budget, enabling the framework to produce correct predictions in high confidence with as few frames as possible. Experiments on four benchmarks, i.e., ActivityNet, Mini-Kinetics, FCVID, Mini-Sports1M, demonstrate the effectiveness of our OCSampler over previous methods in terms of accuracy, theoretical computational expense, actual inference speed. We also evaluate its generalization power across different classifiers, sampled frames, and search spaces. Especially, we achieve 76.9% mAP and 21.7 GFLOPs on ActivityNet with an impressive throughput: 123.9 Videos/s on a single TITAN Xp GPU.

The performance of algorithms for neural architecture search strongly depends on the parametrization of the search space. We use contrastive learning to identify networks across different initializations based on their data Jacobians, and automatically produce the first architecture embeddings independent from the parametrization of the search space. Using our contrastive embeddings, we show that traditional black-box optimization algorithms, without modification, can reach state-of-the-art performance in Neural Architecture Search. As our method provides a unified embedding space, we perform for the first time transfer learning between search spaces. Finally, we show the evolution of embeddings during training, motivating future studies into using embeddings at different training stages to gain a deeper understanding of the networks in a search space.

Machine learning research has advanced in multiple aspects, including model structures and learning methods. The effort to automate such research, known as AutoML, has also made significant progress. However, this progress has largely focused on the architecture of neural networks, where it has relied on sophisticated expert-designed layers as building blocks---or similarly restrictive search spaces. Our goal is to show that AutoML can go further: it is possible today to automatically discover complete machine learning algorithms just using basic mathematical operations as building blocks. We demonstrate this by introducing a novel framework that significantly reduces human bias through a generic search space. Despite the vastness of this space, evolutionary search can still discover two-layer neural networks trained by backpropagation. These simple neural networks can then be surpassed by evolving directly on tasks of interest, e.g. CIFAR-10 variants, where modern techniques emerge in the top algorithms, such as bilinear interactions, normalized gradients, and weight averaging. Moreover, evolution adapts algorithms to different task types: e.g., dropout-like techniques appear when little data is available. We believe these preliminary successes in discovering machine learning algorithms from scratch indicate a promising new direction for the field.

Game balancing is a longstanding challenge requiring repeated playtesting, expert intuition, and extensive manual tuning. We introduce RuleSmith, the first framework that achieves automated game balancing by leveraging the reasoning capabilities of multi-agent LLMs. It couples a game engine, multi-agent LLMs self-play, and Bayesian optimization operating over a multi-dimensional rule space. As a proof of concept, we instantiate RuleSmith on CivMini, a simplified civilization-style game containing heterogeneous factions, economy systems, production rules, and combat mechanics, all governed by tunable parameters. LLM agents interpret textual rulebooks and game states to generate actions, to conduct fast evaluation of balance metrics such as win-rate disparities. To search the parameter landscape efficiently, we integrate Bayesian optimization with acquisition-based adaptive sampling and discrete projection: promising candidates receive more evaluation games for accurate assessment, while exploratory candidates receive fewer games for efficient exploration. Experiments show that RuleSmith converges to highly balanced configurations and provides interpretable rule adjustments that can be directly applied to downstream game systems. Our results illustrate that LLM simulation can serve as a powerful surrogate for automating design and balancing in complex multi-agent environments.

We tackle the challenge of rapidly adapting an agent's behavior to solve spatiotemporally continuous problems in novel settings. Animals exhibit extraordinary abilities to adapt to new contexts, a capacity unmatched by artificial systems. Instead of focusing on generalization through deep reinforcement learning, we propose viewing behavior as the physical manifestation of a search procedure, where robust problem-solving emerges from an exhaustive search across all possible behaviors. Surprisingly, this can be done efficiently using online modification of a cognitive graph that guides action, challenging the predominant view that exhaustive search in continuous spaces is impractical. We describe an algorithm that implicitly enumerates behaviors by regulating the tight feedback loop between execution of behaviors and mutation of the graph, and provide a neural implementation based on Hebbian learning and a novel high-dimensional harmonic representation inspired by entorhinal cortex. By framing behavior as search, we provide a mathematically simple and biologically plausible model for real-time behavioral adaptation, successfully solving a variety of continuous state-space navigation problems. This framework not only offers a flexible neural substrate for other applications but also presents a powerful paradigm for understanding adaptive behavior. Our results suggest potential advancements in developmental learning and unsupervised skill acquisition, paving the way for autonomous robots to master complex skills in data-sparse environments demanding flexibility.

We introduce the use of reinforcement-learning (RL) techniques to the conformal-bootstrap programme. We demonstrate that suitable soft Actor-Critic RL algorithms can perform efficient, relatively cheap high-dimensional searches in the space of scaling dimensions and OPE-squared coefficients that produce sensible results for tens of CFT data from a single crossing equation. In this paper we test this approach in well-known 2D CFTs, with particular focus on the Ising and tri-critical Ising models and the free compactified boson CFT. We present results of as high as 36-dimensional searches, whose sole input is the expected number of operators per spin in a truncation of the conformal-block decomposition of the crossing equations. Our study of 2D CFTs uses only the global so(2,2) part of the conformal algebra, and our methods are equally applicable to higher-dimensional CFTs. When combined with other, already available, numerical and analytical methods, we expect our approach to yield an exciting new window into the non-perturbative structure of arbitrary (unitary or non-unitary) CFTs.

The basic question-answering format of large language models involves inputting a prompt and receiving a response, and the quality of the prompt directly impacts the effectiveness of the response. Automated Prompt Optimization (APO) aims to break free from the cognitive biases of manually designed prompts and explores a broader design space for prompts. However, existing APO methods suffer from limited flexibility of fixed templates and inefficient search in prompt spaces as key issues. To this end, we propose a Multi-Agent framework Incorporating Socratic guidance (MARS), which utilizes multi-agent fusion technology for automatic planning, with gradual continuous optimization and evaluation. Specifically, MARS comprises seven agents, each with distinct functionalities, which autonomously use the Planner to devise an optimization path that ensures flexibility. Additionally, it employs a Teacher-Critic-Student Socratic dialogue pattern to iteratively optimize the prompts while conducting effective search. We conduct extensive experiments on various datasets to validate the effectiveness of our method, and perform additional analytical experiments to assess the model's advancement as well as the interpretability.

A latent world model may achieve accurate short-horizon prediction while still inducing a latent space that is poorly aligned with planning. A key issue is spatiotemporal mismatch: these models are often trained with local predictive supervision, but deployed for long-horizon goal-directed search in latent spaces where Euclidean distance may not reflect what is reachable within a finite action budget. We present the Reachability-Correction auxiliary objective (RC-aux), a lightweight correction for this mismatch in reconstruction-free latent world models. RC-aux keeps the world-model backbone unchanged and adds planning-aligned supervision along two axes. Along the time axis, multi-horizon open-loop prediction trains the model beyond one-step consistency. Along the space axis, budget-conditioned reachability supervision, together with temporal hard negatives, encourages the latent space to distinguish states that are eventually reachable from those reachable within the current planning horizon. At test time, the learned reachability signal can also be used by a reachability-aware planner to favor trajectories that are both goal-directed and attainable under the available budget. We instantiate RC-aux on LeWorldModel and evaluate it under both continuation-training and matched-from-scratch settings. Across goal-conditioned pixel-control tasks and a LIBERO-Goal extension, RC-aux improves LeWM-style planning with modest additional cost. These results suggest that planning with latent world models depends not only on predictive accuracy, but also on whether the learned representation encodes the temporal and geometric structure required by downstream search. The code is available at https://github.com/Guang000/RC-aux.

Policy search reinforcement learning allows robots to acquire skills by themselves. However, the learning procedure is inherently unsafe as the robot has no a-priori way to predict the consequences of the exploratory actions it takes. Therefore, exploration can lead to collisions with the potential to harm the robot and/or the environment. In this work we address the safety aspect by constraining the exploration to happen in safe-to-explore state spaces. These are formed by decomposing target skills (e.g., grasping) into higher ranked sub-tasks (e.g., collision avoidance, joint limit avoidance) and lower ranked movement tasks (e.g., reaching). Sub-tasks are defined as concurrent controllers (policies) in different operational spaces together with associated Jacobians representing their joint-space mapping. Safety is ensured by only learning policies corresponding to lower ranked sub-tasks in the redundant null space of higher ranked ones. As a side benefit, learning in sub-manifolds of the state-space also facilitates sample efficiency. Reaching skills performed in simulation and grasping skills performed on a real robot validate the usefulness of the proposed approach.

Retrieval for search agents is still inherited from non-agentic information retrieval: a retriever ranks the corpus and the agent reads a small set of returned documents. Recent direct corpus interaction (DCI) work shows that agents can instead interact with the raw corpus through shell tools such as grep and file reads. But unbounded interaction does not scale: every broad shell command is a scan over the whole corpus, and latency degrades sharply as the corpus grows. We argue that the role of retrieval for agentic search is not just to select documents that fit in the LLM context window, but to construct an interaction space: a bounded subset of the corpus the agent can explore with associated tools. Two design consequences follow. The space needs a boundary supplied by retrieval, and the objects within it should be processed for interaction. As a proof of concept, we propose RISE (Retrieving Interaction SpacE): we use BM25 to construct the interaction space; meanwhile, its documents are processed during indexing for shell-style navigation. On BrowseComp-Plus, RISE matches the pure-shell DCI baseline at 78% accuracy with gpt-5.4-mini at roughly one quarter of the per-query cost. At 1M documents, RISE-BM25 reaches 81% on gpt-5.4-mini, whereas DCI on gpt-5.4-nano degrades to 60% with 33 of 100 wall-clock failures.

Ad-hoc Video Search (AVS) involves using a textual query to search for multiple relevant videos in a large collection of unlabeled short videos. The main challenge of AVS is the visual diversity of relevant videos. A simple query such as "Find shots of a man and a woman dancing together indoors" can span a multitude of environments, from brightly lit halls and shadowy bars to dance scenes in black-and-white animations. It is therefore essential to retrieve relevant videos as comprehensively as possible. Current solutions for the AVS task primarily fuse multiple features into one or more common spaces, yet overlook the need for diverse spaces. To fully exploit the expressive capability of individual features, we propose LPD, short for Learning Partially Decorrelated common spaces. LPD incorporates two key innovations: feature-specific common space construction and the de-correlation loss. Specifically, LPD learns a separate common space for each video and text feature, and employs de-correlation loss to diversify the ordering of negative samples across different spaces. To enhance the consistency of multi-space convergence, we designed an entropy-based fair multi-space triplet ranking loss. Extensive experiments on the TRECVID AVS benchmarks (2016-2023) justify the effectiveness of LPD. Moreover, diversity visualizations of LPD's spaces highlight its ability to enhance result diversity.

Noticing the urgent need to provide tools for fast and user-friendly qualitative analysis of large-scale textual corpora of the modern NLP, we propose to turn to the mature and well-tested methods from the domain of Information Retrieval (IR) - a research field with a long history of tackling TB-scale document collections. We discuss how Pyserini - a widely used toolkit for reproducible IR research can be integrated with the Hugging Face ecosystem of open-source AI libraries and artifacts. We leverage the existing functionalities of both platforms while proposing novel features further facilitating their integration. Our goal is to give NLP researchers tools that will allow them to develop retrieval-based instrumentation for their data analytics needs with ease and agility. We include a Jupyter Notebook-based walk through the core interoperability features, available on GitHub at https://github.com/huggingface/gaia. We then demonstrate how the ideas we present can be operationalized to create a powerful tool for qualitative data analysis in NLP. We present GAIA Search - a search engine built following previously laid out principles, giving access to four popular large-scale text collections. GAIA serves a dual purpose of illustrating the potential of methodologies we discuss but also as a standalone qualitative analysis tool that can be leveraged by NLP researchers aiming to understand datasets prior to using them in training. GAIA is hosted live on Hugging Face Spaces - https://huggingface.co/spaces/spacerini/gaia.

Efficiently solving problems with large action spaces using A* search has been of importance to the artificial intelligence community for decades. This is because the computation and memory requirements of A* search grow linearly with the size of the action space. This burden becomes even more apparent when A* search uses a heuristic function learned by computationally expensive function approximators, such as deep neural networks. To address this problem, we introduce Q* search, a search algorithm that uses deep Q-networks to guide search in order to take advantage of the fact that the sum of the transition costs and heuristic values of the children of a node can be computed with a single forward pass through a deep Q-network without explicitly generating those children. This significantly reduces computation time and requires only one node to be generated per iteration. We use Q* search to solve the Rubik's cube when formulated with a large action space that includes 1872 meta-actions and find that this 157-fold increase in the size of the action space incurs less than a 4-fold increase in computation time and less than a 3-fold increase in number of nodes generated when performing Q* search. Furthermore, Q* search is up to 129 times faster and generates up to 1288 times fewer nodes than A* search. Finally, although obtaining admissible heuristic functions from deep neural networks is an ongoing area of research, we prove that Q* search is guaranteed to find a shortest path given a heuristic function that neither overestimates the cost of a shortest path nor underestimates the transition cost.

Evolvability is an important feature that impacts the ability of evolutionary processes to find interesting novel solutions and to deal with changing conditions of the problem to solve. The estimation of evolvability is not straightforward and is generally too expensive to be directly used as selective pressure in the evolutionary process. Indirectly promoting evolvability as a side effect of other easier and faster to compute selection pressures would thus be advantageous. In an unbounded behavior space, it has already been shown that evolvable individuals naturally appear and tend to be selected as they are more likely to invade empty behavior niches. Evolvability is thus a natural byproduct of the search in this context. However, practical agents and environments often impose limits on the reach-able behavior space. How do these boundaries impact evolvability? In this context, can evolvability still be promoted without explicitly rewarding it? We show that Novelty Search implicitly creates a pressure for high evolvability even in bounded behavior spaces, and explore the reasons for such a behavior. More precisely we show that, throughout the search, the dynamic evaluation of novelty rewards individuals which are very mobile in the behavior space, which in turn promotes evolvability.

Vector Similarity Search (VSS) in high-dimensional spaces is rapidly emerging as core functionality in next-generation database systems for numerous data-intensive services -- from embedding lookups in large language models (LLMs), to semantic information retrieval and recommendation engines. Current benchmarks, however, evaluate VSS primarily on the recall-latency trade-off against a ground truth defined solely by distance metrics, neglecting how retrieval quality ultimately impacts downstream tasks. This disconnect can mislead both academic research and industrial practice. We present Iceberg, a holistic benchmark suite for end-to-end evaluation of VSS methods in realistic application contexts. From a task-centric view, Iceberg uncovers the Information Loss Funnel, which identifies three principal sources of end-to-end performance degradation: (1) Embedding Loss during feature extraction; (2) Metric Misuse, where distances poorly reflect task relevance; (3) Data Distribution Sensitivity, highlighting index robustness across skews and modalities. For a more comprehensive assessment, Iceberg spans eight diverse datasets across key domains such as image classification, face recognition, text retrieval, and recommendation systems. Each dataset, ranging from 1M to 100M vectors, includes rich, task-specific labels and evaluation metrics, enabling assessment of retrieval algorithms within the full application pipeline rather than in isolation. Iceberg benchmarks 13 state-of-the-art VSS methods and re-ranks them based on application-level metrics, revealing substantial deviations from traditional rankings derived purely from recall-latency evaluations. Building on these insights, we define a set of task-centric meta-features and derive an interpretable decision tree to guide practitioners in selecting and tuning VSS methods for their specific workloads.

Searching for mathematical results remains difficult: most existing tools retrieve entire papers, while mathematicians and theorem-proving agents often seek a specific theorem, lemma, or proposition that answers a query. While semantic search has seen rapid progress, its behavior on large, highly technical corpora such as research-level mathematical theorems remains poorly understood. In this work, we introduce and study semantic theorem retrieval at scale over a unified corpus of 9.2 million theorem statements extracted from arXiv and seven other sources, representing the largest publicly available corpus of human-authored, research-level theorems. We represent each theorem with a short natural-language description as a retrieval representation and systematically analyze how representation context, language model choice, embedding model, and prompting strategy affect retrieval quality. On a curated evaluation set of theorem-search queries written by professional mathematicians, our approach substantially improves both theorem-level and paper-level retrieval compared to existing baselines, demonstrating that semantic theorem search is feasible and effective at web scale. The theorem search tool is available at https://huggingface.co/spaces/uw-math-ai/theorem-search{this link}, and the dataset is available at https://huggingface.co/datasets/uw-math-ai/TheoremSearch{this link}.

Program synthesis methods aim to automatically generate programs restricted to a language that can explain a given specification of input-output pairs. While purely symbolic approaches suffer from a combinatorial search space, recent methods leverage neural networks to learn distributions over program structures to narrow this search space significantly, enabling more efficient search. However, for challenging problems, it remains difficult to train models to perform program synthesis in one shot, making test-time search essential. Most neural methods lack structured search mechanisms during inference, relying instead on stochastic sampling or gradient updates, which can be inefficient. In this work, we propose the Latent Program Network (LPN), a general algorithm for program induction that learns a distribution over latent programs in a continuous space, enabling efficient search and test-time adaptation. We explore how to train these networks to optimize for test-time computation and demonstrate the use of gradient-based search both during training and at test time. We evaluate LPN on ARC-AGI, a program synthesis benchmark that evaluates performance by generalizing programs to new inputs rather than explaining the underlying specification. We show that LPN can generalize beyond its training distribution and adapt to unseen tasks by utilizing test-time computation, outperforming algorithms without test-time adaptation mechanisms.

Language builds discourse contexts other than the actual: a painting, a belief, a memory, a hypothetical. Each is a mental space in which the same entity can take a different value, as when a flower is red in reality but purple in a portrait. Formal semantics keeps these contexts apart because their logics differ (modal, temporal, doxastic, depictive); Fauconnier's mental-space theory treats them as one space-building operation. We ask which of these a transformer language model implements, and find a mechanistic version of Fauconnier's unification. The model uses one router/slot format across the inventory: a reusable value slot stores attributed content, and a causally manipulable router (the space index) selects which space is read. A subspace trained with Distributed Alignment Search to control one space type, counterfactual, belief, fictional, or temporal, also controls the others, well above a random floor, on three model families; belief, which formal semantics marks as a distinct case, is not specially separated. The router is low-rank, composes additively with entity identity, and acts through a few late-layer heads. Two further results show the mechanism drives inference and composes: a subspace trained on a rule-derived conclusion flips what the model infers while dissociating from what it reports, and composing space-builders mints a fresh router over the shared slot. This paper establishes the cross-type generality. A companion paper develops belief in depth, because of its special status in philosophy, psychology, and linguistics (epistemology, theory of mind, and propositional attitude reports).

Materials discovery requires navigating vast chemical and structural spaces while satisfying multiple, often conflicting, objectives. We present LLM-guided Evolution for MAterials design (LLEMA), a unified framework that couples the scientific knowledge embedded in large language models with chemistry-informed evolutionary rules and memory-based refinement. At each iteration, an LLM proposes crystallographically specified candidates under explicit property constraints; a surrogate-augmented oracle estimates physicochemical properties; and a multi-objective scorer updates success/failure memories to guide subsequent generations. Evaluated on 14 realistic tasks spanning electronics, energy, coatings, optics, and aerospace, LLEMA discovers candidates that are chemically plausible, thermodynamically stable, and property-aligned, achieving higher hit-rates and stronger Pareto fronts than generative and LLM-only baselines. Ablation studies confirm the importance of rule-guided generation, memory-based refinement, and surrogate prediction. By enforcing synthesizability and multi-objective trade-offs, LLEMA delivers a principled pathway to accelerate practical materials discovery. Code: https://github.com/scientific-discovery/LLEMA

Large Language Model (LLM) agents are deployed in complex environments -- such as massive codebases, enterprise databases, and conversational histories -- where the relevant state far exceeds their context windows. To navigate these spaces, an agent must iteratively explore the environment to find relevant information. However, without explicit infrastructure, an agent's working memory can degrade into lossy representations of the search state, resulting in redundant work (e.g. repetitive looping) and premature stopping. In this work, we formalize this challenge as the Context Gathering Decision Process (CGDP), a specialized Partially Observable Markov Decision Process, where an agent's objective is to adaptively refine its belief state to isolate the necessary information for a task. We model an LLM's behavior as approximate Thompson Sampling within this CGDP, and introduce a predicate-based method that decomposes an LLM's implicit search into explicit and modular operations. We then derive two plug-and-play interventions for iterative LLM agents: a persistent, predicate-based belief state that bounds context while preserving multi-hop reasoning, and a programmatic exhaustion gate that halts unproductive search without premature stopping. Across four methods and three question-answering domains, we empirically validate that replacing an LLM's implicit state with our CGDP-motivated belief state improves multi-hop reasoning by up to 11.4%; while the modular programmatic exhaustion detection saves up to 39% of tokens without any degradation in agent performance. Ultimately, we argue that framing the LLM agent loop as a CGDP can guide the design of modular, non-interfering improvements to agentic search harnesses.

Automatic program repair seeks to generate correct code from buggy programs, with most approaches searching the correct program in a discrete, symbolic space of source code tokens. This symbolic search is fundamentally limited by its inability to directly reason about program behavior. We introduce Gradient-Based Program Repair (GBPR), a new paradigm that reframes program repair as continuous optimization in a differentiable numerical program space. Our core insight is to compile symbolic programs into differentiable numerical representations, enabling search in the numerical program space directly guided by program behavior. To evaluate GBPR, we present RaspBugs, a new benchmark of 1,466 buggy symbolic RASP programs and their respective numerical representations. Our experiments demonstrate that GBPR can effectively repair buggy symbolic programs by gradient-based optimization in the numerical program space, with convincing repair trajectories. To our knowledge, we are the first to state program repair as continuous optimization in a numerical program space. Our work establishes a new direction for program repair research, bridging two rich worlds: continuous optimization and program behavior.

ROOTS is a 1.6TB multilingual text corpus developed for the training of BLOOM, currently the largest language model explicitly accompanied by commensurate data governance efforts. In continuation of these efforts, we present the ROOTS Search Tool: a search engine over the entire ROOTS corpus offering both fuzzy and exact search capabilities. ROOTS is the largest corpus to date that can be investigated this way. The ROOTS Search Tool is open-sourced and available on Hugging Face Spaces. We describe our implementation and the possible use cases of our tool.

The design of modern recommender systems relies on understanding which parts of the feature space are relevant for solving a given recommendation task. However, real-world data sets in this domain are often characterized by their large size, sparsity, and noise, making it challenging to identify meaningful signals. Feature ranking represents an efficient branch of algorithms that can help address these challenges by identifying the most informative features and facilitating the automated search for more compact and better-performing models (AutoML). We introduce OutRank, a system for versatile feature ranking and data quality-related anomaly detection. OutRank was built with categorical data in mind, utilizing a variant of mutual information that is normalized with regard to the noise produced by features of the same cardinality. We further extend the similarity measure by incorporating information on feature similarity and combined relevance. The proposed approach's feasibility is demonstrated by speeding up the state-of-the-art AutoML system on a synthetic data set with no performance loss. Furthermore, we considered a real-life click-through-rate prediction data set where it outperformed strong baselines such as random forest-based approaches. The proposed approach enables exploration of up to 300% larger feature spaces compared to AutoML-only approaches, enabling faster search for better models on off-the-shelf hardware.

Recent advances in Large Language Models (LLMs) and Large Reasoning Models (LRMs) have enabled agentic search systems that interleave multi-step reasoning with external tool use. However, existing frameworks largely rely on unstructured natural-language reasoning and accumulate raw intermediate traces in the context, which often leads to unstable reasoning trajectories, context overflow, and degraded performance on complex multi-hop queries. In this study, we introduce Laser, a general framework for stabilizing and scaling agentic search. Laser defines a symbolic action protocol that organizes agent behaviors into three spaces: planning, task-solving, and retrospection. Each action is specified with explicit semantics and a deterministic execution format, enabling structured and logical reasoning processes and reliable action parsing. This design makes intermediate decisions interpretable and traceable, enhancing explicit retrospection and fine-grained control over reasoning trajectories. In coordination with parsable actions, Laser further maintains a compact context register that stores only essential states of the reasoning process, allowing the agent to reason over long horizons without uncontrolled context expansion. Experiments on Qwen2.5/3-series models across challenging multi-hop QA datasets show that Laser consistently outperforms existing agentic search baselines under both prompting-only and fine-tuning settings, demonstrating that Laser provides a principled and effective foundation for robust, scalable agentic search.

The transition from static Large Language Models (LLMs) to self-improving agents is hindered by the lack of structured reasoning in traditional evolutionary approaches. Existing methods often struggle with premature convergence and inefficient exploration in high-dimensional code spaces. To address these challenges, we introduce LoongFlow, a self-evolving agent framework that achieves state-of-the-art solution quality with significantly reduced computational costs. Unlike "blind" mutation operators, LoongFlow integrates LLMs into a cognitive "Plan-Execute-Summarize" (PES) paradigm, effectively mapping the evolutionary search to a reasoning-heavy process. To sustain long-term architectural coherence, we incorporate a hybrid evolutionary memory system. By synergizing Multi-Island models with MAP-Elites and adaptive Boltzmann selection, this system theoretically balances the exploration-exploitation trade-off, maintaining diverse behavioral niches to prevent optimization stagnation. We instantiate LoongFlow with a General Agent for algorithmic discovery and an ML Agent for pipeline optimization. Extensive evaluations on the AlphaEvolve benchmark and Kaggle competitions demonstrate that LoongFlow outperforms leading baselines (e.g., OpenEvolve, ShinkaEvolve) by up to 60% in evolutionary efficiency while discovering superior solutions. LoongFlow marks a substantial step forward in autonomous scientific discovery, enabling the generation of expert-level solutions with reduced computational overhead.

One-shot neural architecture search (NAS) substantially improves the search efficiency by training one supernet to estimate the performance of every possible child architecture (i.e., subnet). However, the inconsistency of characteristics among subnets incurs serious interference in the optimization, resulting in poor performance ranking correlation of subnets. Subsequent explorations decompose supernet weights via a particular criterion, e.g., gradient matching, to reduce the interference; yet they suffer from huge computational cost and low space separability. In this work, we propose a lightweight and effective local intrinsic dimension (LID)-based method NAS-LID. NAS-LID evaluates the geometrical properties of architectures by calculating the low-cost LID features layer-by-layer, and the similarity characterized by LID enjoys better separability compared with gradients, which thus effectively reduces the interference among subnets. Extensive experiments on NASBench-201 indicate that NAS-LID achieves superior performance with better efficiency. Specifically, compared to the gradient-driven method, NAS-LID can save up to 86% of GPU memory overhead when searching on NASBench-201. We also demonstrate the effectiveness of NAS-LID on ProxylessNAS and OFA spaces. Source code: https://github.com/marsggbo/NAS-LID.

To fully leverage the capabilities of mobile manipulation robots, it is imperative that they are able to autonomously execute long-horizon tasks in large unexplored environments. While large language models (LLMs) have shown emergent reasoning skills on arbitrary tasks, existing work primarily concentrates on explored environments, typically focusing on either navigation or manipulation tasks in isolation. In this work, we propose MoMa-LLM, a novel approach that grounds language models within structured representations derived from open-vocabulary scene graphs, dynamically updated as the environment is explored. We tightly interleave these representations with an object-centric action space. The resulting approach is zero-shot, open-vocabulary, and readily extendable to a spectrum of mobile manipulation and household robotic tasks. We demonstrate the effectiveness of MoMa-LLM in a novel semantic interactive search task in large realistic indoor environments. In extensive experiments in both simulation and the real world, we show substantially improved search efficiency compared to conventional baselines and state-of-the-art approaches, as well as its applicability to more abstract tasks. We make the code publicly available at http://moma-llm.cs.uni-freiburg.de.

This paper presents a novel approach for similarity search with complex filtering capabilities on billion-scale datasets, optimized for CPU inference. Our method extends the classical IVF-Flat index structure to integrate multi-dimensional filters. The proposed algorithm combines dense embeddings with discrete filtering attributes, enabling fast retrieval in high-dimensional spaces. Designed specifically for CPU-based systems, our disk-based approach offers a cost-effective solution for large-scale similarity search. We demonstrate the effectiveness of our method through a case study, showcasing its potential for various practical uses.

Efficiently tackling combinatorial reasoning problems, particularly the notorious NP-hard tasks, remains a significant challenge for AI research. Recent efforts have sought to enhance planning by incorporating hierarchical high-level search strategies, known as subgoal methods. While promising, their performance against traditional low-level planners is inconsistent, raising questions about their application contexts. In this study, we conduct an in-depth exploration of subgoal-planning methods for combinatorial reasoning. We identify the attributes pivotal for leveraging the advantages of high-level search: hard-to-learn value functions, complex action spaces, presence of dead ends in the environment, or using data collected from diverse experts. We propose a consistent evaluation methodology to achieve meaningful comparisons between methods and reevaluate the state-of-the-art algorithms.

OpenAI o1 represents a significant milestone in Artificial Inteiligence, which achieves expert-level performances on many challanging tasks that require strong reasoning ability.OpenAI has claimed that the main techinique behinds o1 is the reinforcement learining. Recent works use alternative approaches like knowledge distillation to imitate o1's reasoning style, but their effectiveness is limited by the capability ceiling of the teacher model. Therefore, this paper analyzes the roadmap to achieving o1 from the perspective of reinforcement learning, focusing on four key components: policy initialization, reward design, search, and learning. Policy initialization enables models to develop human-like reasoning behaviors, equipping them with the ability to effectively explore solution spaces for complex problems. Reward design provides dense and effective signals via reward shaping or reward modeling, which is the guidance for both search and learning. Search plays a crucial role in generating high-quality solutions during both training and testing phases, which can produce better solutions with more computation. Learning utilizes the data generated by search for improving policy, which can achieve the better performance with more parameters and more searched data. Existing open-source projects that attempt to reproduce o1 can be seem as a part or a variant of our roadmap. Collectively, these components underscore how learning and search drive o1's advancement, making meaningful contributions to the development of LLM.

Large language models (LLMs) have demonstrated powerful decision-making and planning capabilities in solving complicated real-world problems. LLM-based autonomous agents can interact with diverse tools (e.g., functional APIs) and generate solution plans that execute a series of API function calls in a step-by-step manner. The multitude of candidate API function calls significantly expands the action space, amplifying the critical need for efficient action space navigation. However, existing methods either struggle with unidirectional exploration in expansive action spaces, trapped into a locally optimal solution, or suffer from exhaustively traversing all potential actions, causing inefficient navigation. To address these issues, we propose ToolChain*, an efficient tree search-based planning algorithm for LLM-based agents. It formulates the entire action space as a decision tree, where each node represents a possible API function call involved in a solution plan. By incorporating the A* search algorithm with task-specific cost function design, it efficiently prunes high-cost branches that may involve incorrect actions, identifying the most low-cost valid path as the solution. Extensive experiments on multiple tool-use and reasoning tasks demonstrate that ToolChain* efficiently balances exploration and exploitation within an expansive action space. It outperforms state-of-the-art baselines on planning and reasoning tasks by 3.1% and 3.5% on average while requiring 7.35x and 2.31x less time, respectively.

In modern sequential decision-making systems, the construction of an optimal candidate action space is critical to efficient inference. However, existing approaches either rely on manually defined action spaces that lack scalability or utilize unstructured spaces that render exhaustive search computationally prohibitive. In this paper, we propose a novel framework named DynaAct for automatically constructing a compact action space to enhance sequential reasoning in complex problem-solving scenarios. Our method first estimates a proxy for the complete action space by extracting general sketches observed in a corpus covering diverse complex reasoning problems using large language models. We then formulate a submodular function that jointly evaluates candidate actions based on their utility to the current state and their diversity, and employ a greedy algorithm to select an optimal candidate set. Extensive experiments on six diverse standard benchmarks demonstrate that our approach significantly improves overall performance, while maintaining efficient inference without introducing substantial latency. The implementation is available at https://github.com/zhaoxlpku/DynaAct.

Recovering governing Ordinary Differential Equations (ODEs) from data is a central challenge in modeling dynamical systems across scientific domains. Existing approaches cast discovery as a static inference problem over fixed datasets, assuming that the observed trajectories are sufficiently informative. However, dynamical systems evolve over large state spaces, and limited data can make multiple equations observationally indistinguishable, leading to identifiability gaps and the recovery of incorrect governing equations. To address this, we introduce LLM-ACES, or LLM-guided Active Closed-loop Equation Search, a closed-loop framework that jointly optimizes symbolic hypothesis construction and adaptive data acquisition. In LLM-ACES, a large language model (LLM) proposes operator priors that partition the large search space into distinct regions, within which candidate equations are fit to the observed data. The disagreement among these candidates guides the acquisition of informative trajectories, creating a feedback loop that iteratively refines both the hypothesis space and the discovered dynamics. On 122 ODE systems spanning ODEBench and ODEBase, LLM-ACES achieves the lowest median NMSE, outperforming state-of-the-art baselines by several orders of magnitude while achieving a high symbolic accuracy of 46.2% and 52.4%, respectively. Our analysis further shows that LLM-ACES is sample-efficient, achieving better performance with one-tenth the data. Furthermore, LLM-ACES's feedback-driven data acquisition makes it robust to noise and recovers the correct symbolic structure, while baselines introduce spurious terms that fit the data locally but obscure the true governing relationships.

Humans rely on the synergistic control of head (cephalomotor) and eye (oculomotor) to efficiently search for visual information in 360°. However, prior approaches to visual search are limited to a static image, neglecting the physical embodiment and its interaction with the 3D world. How can we develop embodied visual search agents as efficient as humans while bypassing the constraints imposed by real-world hardware? To this end, we propose humanoid visual search where a humanoid agent actively rotates its head to search for objects or paths in an immersive world represented by a 360° panoramic image. To study visual search in visually-crowded real-world scenarios, we build H* Bench, a new benchmark that moves beyond household scenes to challenging in-the-wild scenes that necessitate advanced visual-spatial reasoning capabilities, such as transportation hubs, large-scale retail spaces, urban streets, and public institutions. Our experiments first reveal that even top-tier proprietary models falter, achieving only ~30% success in object and path search. We then use post-training techniques to enhance the open-source Qwen2.5-VL, increasing its success rate by over threefold for both object search (14.83% to 47.38%) and path search (6.44% to 24.94%). Notably, the lower ceiling of path search reveals its inherent difficulty, which we attribute to the demand for sophisticated spatial commonsense. Our results not only show a promising path forward but also quantify the immense challenge that remains in building MLLM agents that can be seamlessly integrated into everyday human life.

Leveraging the autonomous decision-making capabilities of large language models (LLMs) demonstrates superior performance in reasoning tasks. Despite the successes of iterative or recursive retrieval-augmented generation (RAG), they often are trapped in a single solution space when confronted with complex tasks. In this paper, we propose a novel thinking pattern in RAG which integrates system analysis with efficient reasoning actions, significantly activating intrinsic reasoning capabilities and expanding the solution space of specific tasks via Monte Carlo Tree Search (MCTS), dubbed AirRAG. Specifically, our approach designs five fundamental reasoning actions that are expanded to a wide tree-based reasoning spaces using MCTS. The extension also uses self-consistency verification to explore potential reasoning paths and implement inference scaling. In addition, computationally optimal strategies are used to apply more inference computation to key actions to achieve further performance improvements. Experimental results demonstrate the effectiveness of AirRAG through considerable performance gains over complex QA datasets. Furthermore, AirRAG is flexible and lightweight, making it easy to integrate with other advanced technologies.

Knowledge distillation (KD) methods compress large models into smaller students with manually-designed student architectures given pre-specified computational cost. This requires several trials to find a viable student, and further repeating the process for each student or computational budget change. We use Neural Architecture Search (NAS) to automatically distill several compressed students with variable cost from a large model. Current works train a single SuperLM consisting of millions of subnetworks with weight-sharing, resulting in interference between subnetworks of different sizes. Our framework AutoDistil addresses above challenges with the following steps: (a) Incorporates inductive bias and heuristics to partition Transformer search space into K compact sub-spaces (K=3 for typical student sizes of base, small and tiny); (b) Trains one SuperLM for each sub-space using task-agnostic objective (e.g., self-attention distillation) with weight-sharing of students; (c) Lightweight search for the optimal student without re-training. Fully task-agnostic training and search allow students to be reused for fine-tuning on any downstream task. Experiments on GLUE benchmark against state-of-the-art KD and NAS methods demonstrate AutoDistil to outperform leading compression techniques with upto 2.7x reduction in computational cost and negligible loss in task performance.

Building agents based on tree-search planning capabilities with learned models has achieved remarkable success in classic decision-making problems, such as Go and Atari. However, it has been deemed challenging or even infeasible to extend Monte Carlo Tree Search (MCTS) based algorithms to diverse real-world applications, especially when these environments involve complex action spaces and significant simulation costs, or inherent stochasticity. In this work, we introduce LightZero, the first unified benchmark for deploying MCTS/MuZero in general sequential decision scenarios. Specificially, we summarize the most critical challenges in designing a general MCTS-style decision-making solver, then decompose the tightly-coupled algorithm and system design of tree-search RL methods into distinct sub-modules. By incorporating more appropriate exploration and optimization strategies, we can significantly enhance these sub-modules and construct powerful LightZero agents to tackle tasks across a wide range of domains, such as board games, Atari, MuJoCo, MiniGrid and GoBigger. Detailed benchmark results reveal the significant potential of such methods in building scalable and efficient decision intelligence. The code is available as part of OpenDILab at https://github.com/opendilab/LightZero.

Semantic search for candidate retrieval is an important yet neglected problem in retrieval-based Chatbots, which aims to select a bunch of candidate responses efficiently from a large pool. The existing bottleneck is to ensure the model architecture having two points: 1) rich interactions between a query and a response to produce query-relevant responses; 2) ability of separately projecting the query and the response into latent spaces to apply efficiently in semantic search during online inference. To tackle this problem, we propose a novel approach, called Multitask-based Semantic Search Neural Network (MSSNN) for candidate retrieval, which accomplishes query-response interactions through multi-tasks. The method employs a Seq2Seq modeling task to learn a good query encoder, and then performs a word prediction task to build response embeddings, finally conducts a simple matching model to form the dot-product scorer. Experimental studies have demonstrated the potential of the proposed approach.

Text-guided diffusion models (TDMs) are widely applied but can fail unexpectedly. Common failures include: (i) natural-looking text prompts generating images with the wrong content, or (ii) different random samples of the latent variables that generate vastly different, and even unrelated, outputs despite being conditioned on the same text prompt. In this work, we aim to study and understand the failure modes of TDMs in more detail. To achieve this, we propose SAGE, the first adversarial search method on TDMs that systematically explores the discrete prompt space and the high-dimensional latent space, to automatically discover undesirable behaviors and failure cases in image generation. We use image classifiers as surrogate loss functions during searching, and employ human inspections to validate the identified failures. For the first time, our method enables efficient exploration of both the discrete and intricate human language space and the challenging latent space, overcoming the gradient vanishing problem. Then, we demonstrate the effectiveness of SAGE on five widely used generative models and reveal four typical failure modes: (1) We find a variety of natural text prompts that generate images failing to capture the semantics of input texts. We further discuss the underlying causes and potential solutions based on the results. (2) We find regions in the latent space that lead to distorted images independent of the text prompt, suggesting that parts of the latent space are not well-structured. (3) We also find latent samples that result in natural-looking images unrelated to the text prompt, implying a possible misalignment between the latent and prompt spaces. (4) By appending a single adversarial token embedding to any input prompts, we can generate a variety of specified target objects. Project page: https://sage-diffusion.github.io/

Vector databases typically rely on approximate nearest neighbor (ANN) search to retrieve the top-k closest vectors to a query in embedding space. While effective, this approach often yields semantically redundant results, missing the diversity and contextual richness required by applications such as retrieval-augmented generation (RAG), multi-hop QA, and memory-augmented agents. We introduce a new retrieval paradigm: semantic compression, which aims to select a compact, representative set of vectors that captures the broader semantic structure around a query. We formalize this objective using principles from submodular optimization and information geometry, and show that it generalizes traditional top-k retrieval by prioritizing coverage and diversity. To operationalize this idea, we propose graph-augmented vector retrieval, which overlays semantic graphs (e.g., kNN or knowledge-based links) atop vector spaces to enable multi-hop, context-aware search. We theoretically analyze the limitations of proximity-based retrieval under high-dimensional concentration and highlight how graph structures can improve semantic coverage. Our work outlines a foundation for meaning-centric vector search systems, emphasizing hybrid indexing, diversity-aware querying, and structured semantic retrieval. We make our implementation publicly available to foster future research in this area.

Over the last decades, the world has been witnessing growing threats to the security in urban spaces, which has augmented the relevance given to visual surveillance solutions able to detect, track and identify persons of interest in crowds. In particular, unmanned aerial vehicles (UAVs) are a potential tool for this kind of analysis, as they provide a cheap way for data collection, cover large and difficult-to-reach areas, while reducing human staff demands. In this context, all the available datasets are exclusively suitable for the pedestrian re-identification problem, in which the multi-camera views per ID are taken on a single day, and allows the use of clothing appearance features for identification purposes. Accordingly, the main contributions of this paper are two-fold: 1) we announce the UAV-based P-DESTRE dataset, which is the first of its kind to provide consistent ID annotations across multiple days, making it suitable for the extremely challenging problem of person search, i.e., where no clothing information can be reliably used. Apart this feature, the P-DESTRE annotations enable the research on UAV-based pedestrian detection, tracking, re-identification and soft biometric solutions; and 2) we compare the results attained by state-of-the-art pedestrian detection, tracking, reidentification and search techniques in well-known surveillance datasets, to the effectiveness obtained by the same techniques in the P-DESTRE data. Such comparison enables to identify the most problematic data degradation factors of UAV-based data for each task, and can be used as baselines for subsequent advances in this kind of technology. The dataset and the full details of the empirical evaluation carried out are freely available at http://p-destre.di.ubi.pt/.