Daily Papers

The ability to discover new materials with desirable properties is critical for numerous applications from helping mitigate climate change to advances in next generation computing hardware. AI has the potential to accelerate materials discovery and design by more effectively exploring the chemical space compared to other computational methods or by trial-and-error. While substantial progress has been made on AI for materials data, benchmarks, and models, a barrier that has emerged is the lack of publicly available training data and open pre-trained models. To address this, we present a Meta FAIR release of the Open Materials 2024 (OMat24) large-scale open dataset and an accompanying set of pre-trained models. OMat24 contains over 110 million density functional theory (DFT) calculations focused on structural and compositional diversity. Our EquiformerV2 models achieve state-of-the-art performance on the Matbench Discovery leaderboard and are capable of predicting ground-state stability and formation energies to an F1 score above 0.9 and an accuracy of 20 meV/atom, respectively. We explore the impact of model size, auxiliary denoising objectives, and fine-tuning on performance across a range of datasets including OMat24, MPtraj, and Alexandria. The open release of the OMat24 dataset and models enables the research community to build upon our efforts and drive further advancements in AI-assisted materials science.

We present a data-adaptive method for parameter-efficient fine-tuning of large neural networks. Standard low-rank adaptation methods improve efficiency by restricting each layer update to a fixed low-rank form, but this static parameterization can be too rigid when the appropriate correction depends on the input and on the evolving depth-wise computation of the network. Our approach replaces a purely layer-local adapter with a shared queryable memory of low-rank update atoms. For each block of layers, the model forms a query from the current low-rank state and a running summary of previous blocks, uses this query to retrieve a content-dependent combination of shared update components via attention, and applies the resulting routed operator within the low-rank bottleneck. In this way, the method retains the efficiency and scalability of low-rank adaptation while allowing the effective update to vary across inputs and to share reusable structure across layers. The resulting architecture provides a principled middle ground between static LoRA-style updates and fully generated parameter updates: it remains compact and parameter-efficient while supporting dynamic, context-sensitive adaptation. Further, we incorporate instruction-regularization by augmenting routing logits with a language-induced prior over update atoms, thereby biasing the selection of low-rank transformations toward semantically relevant directions without generating unconstrained parameter updates. Experiments on noisy non-linear regression tasks and LLM fine-tuning suggest that this queryable update-memory formulation can improve final test performance and training stability compared to standard low-rank adaptation, while using a comparable number of trainable parameters.