Traj2Relax:一个轨迹监督的方法,用于坚固的结构放松
Zhiyuan Liu1, Quan Qian1,2,3
1School of Computer Engineering & Science, Shanghai University, Shanghai 200444, China.
Journal of chemical information and modeling
|January 30, 2026
概括
一个新的框架Traj2Relax通过从模拟轨迹中学习,有效地模拟原子结构放松. 它为材料建模提供了一个物理一致和计算速度更快的替代方案,特别是对于高度扰乱的结构.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 物理 物理学 物理
背景情况:
- 结构放松对于原子模拟和材料建模至关重要.
- 传统方法在计算上昂贵,限制了高通量应用.
研究的目的:
- 介绍Traj2Relax,这是一个新的轨迹监督框架,用于高效的结构放松.
- 在各种扰动大小中实现物理一致的结构融合.
主要方法:
- 从放松轨迹的几何差异中学习一个依赖时间的速度场.
- 使用条件速度场建模,避免了明确的能量/力计算.
- 包含一个时间调度的噪声机制,用于训练稳定性和确定性推理.
主要成果:
- 在接近平衡的条件下达到竞争性的精度 (0.26 Å RMSD,82.3%的空间组一致性).
- 在中度至强度扰动下表现出优异的性能 (0.38 Å RMSD,5.8%的恢复率).
- 通过批量并行放松,在推理吞吐量上提供了数量级的改进.
结论:
- Traj2Relax为学习驱动的结构放松提供了一种高效,有物理依据的替代方案.
- 该框架在高通量选方面表现出色,特别是在不平衡或高度扰乱的结构中.
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