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    机器学习原子间势的综述:模型、训练及评估

    Survey of Machine Learning Interatomic Potentials: Models, Training, and Evaluation

    • 摘要: 机器学习原子间势(machine learning interatomic potentials,MLIPs)通过拟合势能面,在接近第一性原理精度的同时,将分子动力学模拟推进到更大时空尺度,成为衔接微观量子力学与宏观物性模拟的有效途径。围绕模型架构、训练优化与评估体系协同演进的现状展开:多样化的模型架构要求设计特定的训练策略、高效的训练优化可提升模型的迭代速度,而严谨的多任务评估体系是度量模型可靠性的关键。系统综述了MLIPs在模型架构、训练优化及模型评估方面的代表性成果与最近进展。在模型架构层面,从对称性保持角度MLIPs可分为不变、等变及无约束3类,同时梳理了“专用模型”向“预训练模型”的演进历程和代表性模型。在训练优化层面,介绍了专用模型上无框架实现、优化器算法、算子融合等技术,以及预训练模型上常用的负载均衡、两阶段训练等常用优化策略。在模型评估层面,分析了Matbench Discovery与FAIR Chemistry Leaderboard(OMol25)等较为权威评测榜单的多个评价指标。

       

      Abstract: Machine learning interatomic potentials (MLIPs) bridge the gap between microscopic quantum mechanics and macroscopic property simulation by fitting high-dimensional potential energy surfaces. While maintaining near-first-principles accuracy, MLIPs extend molecular dynamics simulations to significantly larger spatial and temporal scales. Driven by the synergy of “model, training, and evaluation”, where diverse architectures need tailored training strategies, efficient optimizations can accelerate model development, and comprehensive task evaluation ensures the MLIPs’ reliability. This paper provides a systematic review of the recent representative advances in MLIPs’ architectures, training optimizations, and evaluation benchmarks. For model architecture, MLIPs can be categorized into invariant, equivariant, and unconstrained models based on their symmetry-keeping approach. We then analyze the evolution from “specialized models” to “pretrained models” and introduce several representative models. On the training strategies, we discuss key techniques such as framework-free implementations and kernel fusion for specialized MLIPs, alongside load balancing and two-stage training strategies for pretrained MLIPs. Finally, we list the evaluation metrics of modern benchmarks such as Matbench Discovery and FAIR Chemistry Leaderboard (OMol25).

       

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