跳到正文
研踪PaperTrail

YOUR RESEARCH, IN SIGHT

让下一篇重要论文,不再错过。

覆盖计算机全学科,以 AI 为快捷入口。关注方向、作者和关键词,把发现变成持续的研究积累。

部分采集异常
正在读取账号与研究记录…

全站更新概况

+2471新增论文
+2025其中 AI 相关
+163已有论文修订
+100新增 AI 导读

arXiv 最近完成扫描:2026-11-11 01:51 · 全站最近入库:2026-11-10 15:22各信源进度 →

统计口径与数据新鲜度

统计 2026-11-10 01:59 — 2026-11-11 01:59(北京时间) · 点击数字查看对应简报;AI 相关包含在新增论文内。

最近完成检查:2026-11-11 01:51最近发现新增版本:2026-11-10 15:22库内论文最新更新时间:2026-11-10 02:59

每分钟刷新已保存的数据。空检查不代表采集异常;新收录可能包含历史论文。AI 导读按新增版本计数。

20,643 已收录论文17,531 AI 相关5,643 有修订112 HF 社区发现

浏览论文库

时间范围跟随排序:版本更新、本站收录或首次发表。最新收录可能包含历史论文。部分信源异常,查看状态 →

找到 1 篇论文 · 按版本更新时间排序上轮扫描起点 2026-11-11 01:49(北京时间)
版本更新 · v3arXiv:2512.01067

更差的力可带来更好的结构:机器学习原子间势的轨迹级微调

Worse Forces Can Lead to Better Structures: Trajectory-Level Fine-Tuning of Machine Learning Interatomic Potentials

Evan Dramko, Yizhi Zhu, Aleksandar Krivokapic, Geoffroy Hautier, Thomas Reps, Christopher Jermaine, Anastasios Kyrillidis

AI 速读 基于摘要

作者报告通过对弛豫轨迹反向传播并直接优化最终结构,可在力预测误差上升的同时显著降低结构误差,说明力精度与下游弛豫精度可能朝相反方向发展。

cond-mat.mtrl-sci · cs.AI · cs.LG

查看原文摘要

Machine learning interatomic potentials (MLIPs) are commonly trained and evaluated by their ability to reproduce first-principles energies and forces. Practical value, however, is often determined by downstream processes such as structural relaxation. Much of MLIP literature is motivated by the expectation that improving force accuracy will produce correspondingly better downstream behavior. Although this expectation is natural, it may not hold in practice due to model inaccuracies. Here, we demonstrate that force accuracy and relaxation accuracy can be driven in opposite directions. Starting from pretrained MLIPs, we differentiate through relaxation trajectories and optimize the the final structures. This intervention produces increases in force-prediction errors while substantially reducing structural errors. Importantly, this represents a trade-off between two aspects of physical fidelity: the learned forces become less faithful to first-principles forces, while the resulting relaxed structures become more faithful to first-principles predictions. Rather than observing a discrepancy between local quality and downstream performance, we demonstrate that this discrepancy can be induced through optimization. Our findings suggest that MLIPs need not be optimized as approximations of first-principles forces, but can instead learn task-specific vector fields that guide relaxation trajectories toward more accurate final structures. By propagating supervision through complete relaxation trajectories, our framework captures dependencies between successive predictions that are absent when structure--force pairs are treated independently. More broadly, these results demonstrate that conventional force metrics can provide an incomplete assessment of downstream performance and highlights the importance of evaluating scientific machine-learning models within computational workflows.