用缺陷迁移路径测试力场模型,区分专精与通用模型优劣。
Migration as a Probe: A Generalizable Benchmark Framework for Specialist vs. Generalist Machine-Learned Force Fields
- 以缺陷迁移路径为诊断探针,评估模型在插值与外推下的表现。
- 微调模型在动力学性质上显著优于从零训练和零样本方法。
- 揭示不同训练策略学习物理规律的差异,指导模型选择与改进。
机器学习力场(MLFF)特别是预训练基础模型,正推动计算材料科学发展,在分子动力学尺度实现接近从头计算的精度。然而其快速兴起引发关键问题:是应从头训练专精模型,微调通用基础模型,还是采用混合方法?数据效率、准确性、成本及对分布外失效的鲁棒性之间的权衡尚不明确。本文引入一种基于缺陷迁移路径的基准框架,通过助推弹性带轨迹进行评估,作为诊断探针,检验模型在内插与外推能力。以掺铬Sb2Te3为例,使用MACE架构在平衡态、动力学(原子迁移)和力学(层间滑移)任务中对比多种训练范式。微调模型在动力学性质上显著优于从零训练和零样本方法,但表现出长程物理信息部分丢失。表征分析显示,不同训练策略具有截然不同且不重叠的潜在编码,表明它们学习了系统物理的不同方面。该框架为MLFF开发提供实用指导,并确立以迁移为基础的探针作为高效诊断工具,将性能与学习表示相联系,引导未来不确定性感知的主动学习。
原文摘要 · Abstract (English)
Machine-learned force fields (MLFFs), especially pre-trained foundation models, are transforming computational materials science by enabling ab initio-level accuracy at molecular dynamics scales. Yet their rapid rise raises a key question: should researchers train specialist models from scratch, fine-tune generalist foundation models, or use hybrid approaches? The trade-offs in data efficiency, accuracy, cost, and robustness to out-of-distribution failure remain unclear. We introduce a benchmarking framework using defect migration pathways, evaluated through nudged elastic band trajectories, as diagnostic probes that test both interpolation and extrapolation. Using Cr-doped Sb2Te3 as a representative two-dimensional material, we benchmark multiple training paradigms within the MACE architecture across equilibrium, kinetic (atomic migration), and mechanical (interlayer sliding) tasks. Fine-tuned models substantially outperform from-scratch and zero-shot approaches for kinetic properties but show partial loss of long-range physics. Representational analysis reveals distinct, non-overlapping latent encodings, indicating that different training strategies learn different aspects of system physics. This framework provides practical guidelines for MLFF development and establishes migration-based probes as efficient diagnostics linking performance to learned representations, guiding future uncertainty-aware active learning.
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