DOE OSTI · 3030155
Foundation models for atomistic simulation of chemistry and materials
Abstract
Conventional computational methods for modeling chemical and materials systems are limited by system size and timescale, forcing a trade-off between quantum-mechanical accuracy and the sampling needed for realistic observables. Large language and vision foundation models — pre-trained on massive datasets using transformer architectures — have revolutionized many fields. It is thus interesting to ask whether a foundation model — subject to suitable data, parameter scaling and training — could enable learned simulations of chemistry and materials. Here, in this study, we review the field of machine-learned interatomic potentials (MLIPs) and posit that scaling up large and diverse chemical and materials datasets and highly expressive architectures using advanced training strategies should result in models that are: more efficient, transferable, robust to out-of-distribution scenarios, and easier to fine-tune to a variety of downstream physical observables than models trained from scratch on small datasets corresponding to specific, targeted atomistic simulation tasks. We provide specific criteria for creating such large-scale MLIP foundation models, coordinated strategies for their development, evaluation and deployment, and highlight potential emergent capabilities that could transform predictive simulations in chemistry and materials science and accelerate discovery across multiple technological domains.
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Yuan, Eric C.-Y. [University of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)], Liu, Yunsheng [University of California, Berkeley, CA (United States)], Chen, Junmin [University of California, Berkeley, CA (United States)], Zhong, Peichen [University of California, Berkeley, CA (United States)] (ORCID:0000000319211628), Raja, Sanjeev [University of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)], Kreiman, Tobias [University of California, Berkeley, CA (United States)] (ORCID:0009000211425744), Vargas, Santiago [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)], Xu, Wenbin [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)] (ORCID:0009000257090142), Head-Gordon, Martin [University of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)] (ORCID:0000000243096669), Yang, Chao [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)], Blau, Samuel M. [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)] (ORCID:0000000331323032), Cheng, Bingqing [University of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)], Krishnapriyan, Aditi [University of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)], Head-Gordon, Teresa [University of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)] (ORCID:0000000300258987). 2026-02-11. Foundation models for atomistic simulation of chemistry and materials. https://doi.org/10.1038/s41570-025-00793-5
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