arXiv:2603.02002cs.LGcs.AI2026-03被引 7

用注意力机制实现高效三体相互作用建模,提升机器学习势函数精度与效率。

MatRIS: Toward Reliable and Efficient Pretrained Machine Learning Interatomic Potentials

  • 采用线性复杂度的可分离注意力机制建模三体相互作用。
  • 在多个基准测试中达到领先等效精度,训练成本更低。
  • 适合追求高精度且需降低计算开销的材料模拟研究者。

基础机器学习势函数(MLIPs)在多种材料体系中展现出广泛应用,已成为化学与计算材料科学中的强大范式。等变型MLIP通过引入等变归纳偏置,在多项基准测试中达到最先进水平,但其依赖张量积和高阶表示导致计算开销大。随着基于量子力学的数据集持续扩展,一个根本问题浮现:能否构建更紧凑的模型以充分捕捉高维原子相互作用?本文提出MatRIS(Materials Representation and Interaction Simulation),一种新型不变型MLIP,通过注意力机制建模三体相互作用。该模型采用新颖的可分离注意力机制,实现线性复杂度 $O(N)$,兼顾可扩展性与表达能力。在多个主流基准测试(Matbench-Discovery、MatPES、MDR phonon、Molecular dataset 等)中,MatRIS表现媲美顶尖等变模型。以Matbench-Discovery为例,其F1得分达0.847,且训练成本更低。结果表明,精心设计的不变模型可在极低计算代价下达到甚至超越等变模型的精度,为高效准确的机器学习势函数发展提供新路径。

原文摘要 · Abstract (English)

Foundation MLIPs demonstrate broad applicability across diverse material systems and have emerged as a powerful and transformative paradigm in chemical and computational materials science. Equivariant MLIPs achieve state-of-the-art accuracy in a wide range of benchmarks by incorporating equivariant inductive bias. However, the reliance on tensor products and high-degree representations makes them computationally costly. This raises a fundamental question: as quantum mechanical-based datasets continue to expand, can we develop a more compact model to thoroughly exploit high-dimensional atomic interactions? In this work, we present MatRIS (\textbf{Mat}erials \textbf{R}epresentation and \textbf{I}nteraction \textbf{S}imulation), an invariant MLIP that introduces attention-based modeling of three-body interactions. MatRIS leverages a novel separable attention mechanism with linear complexity $O(N)$, enabling both scalability and expressiveness. MatRIS delivers accuracy comparable to that of leading equivariant models on a wide range of popular benchmarks (Matbench-Discovery, MatPES, MDR phonon, Molecular dataset, etc). Taking Matbench-Discovery as an example, MatRIS achieves an F1 score of up to 0.847 and attains comparable accuracy at a lower training cost. The work indicates that our carefully designed invariant models can match or exceed the accuracy of equivariant models at a fraction of the cost, shedding light on the development of accurate and efficient MLIPs.

机器学习势函数材料模拟注意力机制高效建模

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