arXiv:2409.01931physics.chem-phcs.AI2024-09被引 35

探索分子力场中精度与速度的平衡,推动更快更实用的机器学习力场发展。

On the design space between molecular mechanics and machine learning force fields

  • 分析分子力学与机器学习力场的设计空间,聚焦速度与精度权衡。
  • 现有机器学习力场已超化学精度(1 kcal/mol),但速度仍远慢于传统分子力学。
  • 适合关注下一代力场设计的计算生物学家与算法研究者。

能兼具量子力学精度与分子力学速度的力场,是生物物理学家长期追求的目标,却仍未实现。机器学习力场(MLFF)通过可微神经函数拟合从头算能量和力,是迈向这一目标的重要尝试。目前,尽管许多最新模型在有限化学空间上已超越1 kcal/mol的化学精度阈值,但其计算速度仍远低于分子力学,成为主要瓶颈。本文聚焦于分子力学与机器学习力场之间的设计空间,回顾两类力场的基本构建模块,讨论当前力场开发面临的性能、稳定性与泛化性挑战,综述提升分子力学精度与加速机器学习力场的努力,并展望下一代机器学习力场的发展方向。

原文摘要 · Abstract (English)

A force field as accurate as quantum mechanics (QM) and as fast as molecular mechanics (MM), with which one can simulate a biomolecular system efficiently enough and meaningfully enough to get quantitative insights, is among the most ardent dreams of biophysicists -- a dream, nevertheless, not to be fulfilled any time soon. Machine learning force fields (MLFFs) represent a meaningful endeavor towards this direction, where differentiable neural functions are parametrized to fit ab initio energies, and furthermore forces through automatic differentiation. We argue that, as of now, the utility of the MLFF models is no longer bottlenecked by accuracy but primarily by their speed (as well as stability and generalizability), as many recent variants, on limited chemical spaces, have long surpassed the chemical accuracy of $1$ kcal/mol -- the empirical threshold beyond which realistic chemical predictions are possible -- though still magnitudes slower than MM. Hoping to kindle explorations and designs of faster, albeit perhaps slightly less accurate MLFFs, in this review, we focus our attention on the design space (the speed-accuracy tradeoff) between MM and ML force fields. After a brief review of the building blocks of force fields of either kind, we discuss the desired properties and challenges now faced by the force field development community, survey the efforts to make MM force fields more accurate and ML force fields faster, envision what the next generation of MLFF might look like.

力场设计机器学习分子模拟

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