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<p>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, 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&#xa0;strategies should result in models that are: more efficient, transferable, robust to out-of-distribution scenarios, and easier to&#xa0;fine-tune to a variety of downstream physical observables than models trained from scratch&#xa0;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.</p><p></p>

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Foundation models for atomistic simulation of chemistry and materials

  • 期刊论文

  • 发表日期：

    2026年2月11日

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  • Eric C.-Y. Yuan,
  • Yunsheng Liu,
  • Junmin Chen,
  • Peichen Zhong,
  • Sanjeev Raja,
  • Tobias Kreiman,
  • Santiago Vargas,
  • Wenbin Xu,
  • Martin Head-Gordon,
  • Chao Yang,
  • Samuel M. Blau,
  • Bingqing Cheng,
  • Aditi Krishnapriyan,
  • Teresa Head-Gordon

摘要

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, 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.