arXiv:2602.14975physics.chem-phcs.LG2026-02被引 2

用非保守力加速神经网络分子动力学,提升30%效率且保持精度。

Faster Molecular Dynamics with Neural Network Potentials via Distilled Multiple Time-Stepping and Non-Conservative Forces

  • 通过蒸馏构建非保守力模型,结合双层多重时间步框架。
  • 相比保守方法提速15-30%,最大步长达10fs仍稳定准确。
  • 无需微调,适用于各类神经势能模型,适合大规模模拟场景。

在前期工作基础上,我们提出DMTS-NC方法,利用非保守力与蒸馏多重时间步策略,进一步加速基于基础神经网络势能(如FeNNix-Bio1)的原子级分子动力学模拟。该方法采用双层可逆参考系统传播算法(RESPA),将高精度保守势能与简化蒸馏表示耦合,后者专为生成非保守力优化。尽管非保守,蒸馏架构仍强制遵守旋转等变性及原子力分量抵消等物理先验,显著提升蒸馏鲁棒性,大幅减少两模型间异常偏差,实现与真实力数据的高度一致。整体上,DMTS-NC比保守方案更稳定高效,额外提速达15-30%。无需微调,易于部署,可逼近系统物理共振极限以兼顾精度与效率。结合氢质量重分配(HMR)与高氢摩擦(HHF),最大时间步长扩展至10fs,同时维持稳定与准确。该方法适用于任意神经网络势能,亦可推广至比FeNNix-Bio1更复杂的模型,如对MACE-OFF23的蒸馏应用,速度提升达3.66至5.64倍。

原文摘要 · Abstract (English)

Following our previous work (J. Phys. Chem. Lett., 2026, 17, 5, 1288-1295), we propose the DMTS-NC approach, a distilled multi-time-step (DMTS) strategy using non-conservative (NC) forces to further accelerate atomistic molecular dynamics simulations using foundation neural network models such as FeNNix-Bio1. There, a dual-level reversible reference system propagator algorithm (RESPA) formalism couples a target accurate conservative potential to a simplified distilled representation optimized for the production of non-conservative forces. Despite being non-conservative, the distilled architecture is designed to enforce key physical priors, such as equivariance under rotation and cancellation of atomic force components. These choices facilitate the distillation process and therefore improve drastically the robustness of simulation, significantly limiting abnormal discrepancies between the two models, thus achieving excellent agreement with the forces data. Overall, the DMTS-NC scheme is found to be more stable and efficient than its conservative counterpart with additional speedups reaching 15-30% over DMTS. Requiring no fine-tuning steps, it is easier to implement and can be pushed to the limit of the systems physical resonances to maintain accuracy while providing maximum efficiency. We obtain additional speedup by combining hydrogen mass repartitioning (HMR), High Hydrogen Friction (HHF) to further extended the largest timestep up to 10fs of our schemes while conserving stability and accuracy. As for DMTS, DMTS-NC is applicable to any neural network potential and can be applied to approaches that are computationally heavier than FeNNix-Bio1. We show a proof of principle applying the approach to the distillation of MACE-OFF23 with consequent speedups ranging from 3.66 to 5.64 compared to single timestep.

分子动力学神经网络势加速模拟非保守力

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