让模型自动学习分子力预测的最佳尺度,提升精度。
Loss-Guided Adaptive Scale Refinement for Molecular Force Prediction
- 基于损失引导,动态调整分子作用尺度
- 在0.6纳米以内距离上误差降低约20%
- 适合需要精细尺度建模的分子模拟研究者
分子系统涉及从局部配位到长程静电、溶剂介导效应的多尺度相互作用。然而,大多数分子表征学习方法依赖人工预设尺度,而任务最优尺度未必与固定层级一致。本文提出一种损失引导的自适应尺度精炼框架,将预设尺度作为初始锚点,通过插值、路由、可微尺度更新和尺度池优化,发现任务有效分辨率。以NaCl水溶液体系为最小测试平台,构建短尺度与长程力预测分支,分析其互补性。最优硬路由使整体力平均绝对误差(MAE)从399.65降至382.67,连续最优插值进一步降至380.96。在最近离子距离低于0.6纳米的近距离区域,近接触误差由327.22降至260.51。最小尺度池更新实验表明,从端点锚点{0,1}出发,损失引导更新能自动生成中间尺度,并恢复大部分连续最优性能。最终更新后的尺度池{0,0.125,0.25,0.375,0.5,0.75,1}实现整体MAE为381.23。结果表明,自适应尺度精炼是分子表征学习的有前景方向,尤其在固定尺度建模不足时。
原文摘要 · Abstract (English)
Molecular systems involve interactions across multiple spatial scales, from local coordination and short-range perturbations to long-range electrostatic and solvent-mediated effects. However, most molecular representation learning methods rely on manually predefined scales, and the task-optimal modeling scale may not coincide with these fixed levels. This study introduces a loss-guided adaptive scale refinement framework for molecular force prediction, treating predefined scales as initial anchors and discovering task-effective resolutions through interpolation, routing, differentiable scale updates, and scale pool refinement. Using a NaCl aqueous ionic system as a minimal testbed, this study constructs short-scale and long-range force prediction branches and analyzes their complementarity. Oracle hard routing reduces the overall force MAE from 399.65 to 382.67, while continuous oracle interpolation further reduces it to 380.96. In close-contact regimes with nearest-ion distance below 0.6 nm, the close-contact MAE decreases from 327.22 to 260.51. A minimal scale pool update experiment shows that starting from endpoint anchors {0,1}, loss-guided updates automatically generate intermediate scales and recover most of the continuous oracle performance. The final updated scale pool {0,0.125,0.25,0.375,0.5,0.75,1} achieves an overall MAE of 381.23. These results support adaptive scale refinement as a promising direction for molecular representation learning, especially when fixed-scale modeling is insufficient.
Thank you to arXiv for use of its open access interoperability. PaperDance 不是 arXiv 官方产品;中文卡片由大模型生成,请以原文为准。