Facet通过高效架构设计,大幅提升机器学习势能模型的训练速度与效率。
Facet: highly efficient E(3)-equivariant networks for interatomic potentials
- 用样条替代复杂MLP,降低计算和内存开销
- 在MPTrj数据集上参数更少、训练计算量低于10%
- 适合需要快速训练大规模势能模型的研究者
材料计算发现受限于第一性原理计算的高成本。机器学习势能模型可通过晶体结构预测能量,但现有方法存在计算瓶颈。可旋转图神经网络(GNN)利用球谐函数编码几何信息,保持原子对称性(排列、旋转、平移),实现物理合理的预测。然而维持等变性困难:激活函数需特殊设计,每层需处理不同阶数的张量。我们提出Facet,一种面向高效机器学习势能的GNN架构,基于对可旋转GNN的系统分析。创新包括:用样条函数替代昂贵的多层感知机(MLP)来处理原子间距离,性能相当但大幅降低计算与内存需求;引入通用等变层,通过球面网格投影混合节点信息并使用标准MLP,比张量积更快,表达能力优于线性或门控层。在MPTrj数据集上,Facet以更少参数达到领先模型水平,训练计算量不足其10%。在晶体弛豫任务中,运行速度是MACE模型的两倍。此外,SevenNet-0的参数可减少25%以上而精度不变。这些技术使大规模基础模型的训练速度提升10倍以上,有望重塑计算材料发现范式。
原文摘要 · Abstract (English)
Computational materials discovery is limited by the high cost of first-principles calculations. Machine learning (ML) potentials that predict energies from crystal structures are promising, but existing methods face computational bottlenecks. Steerable graph neural networks (GNNs) encode geometry with spherical harmonics, respecting atomic symmetries -- permutation, rotation, and translation -- for physically realistic predictions. Yet maintaining equivariance is difficult: activation functions must be modified, and each layer must handle multiple data types for different harmonic orders. We present Facet, a GNN architecture for efficient ML potentials, developed through systematic analysis of steerable GNNs. Our innovations include replacing expensive multi-layer perceptrons (MLPs) for interatomic distances with splines, which match performance while cutting computational and memory demands. We also introduce a general-purpose equivariant layer that mixes node information via spherical grid projection followed by standard MLPs -- faster than tensor products and more expressive than linear or gate layers. On the MPTrj dataset, Facet matches leading models with far fewer parameters and under 10% of their training compute. On a crystal relaxation task, it runs twice as fast as MACE models. We further show SevenNet-0's parameters can be reduced by over 25% with no accuracy loss. These techniques enable more than 10x faster training of large-scale foundation models for ML potentials, potentially reshaping computational materials discovery.
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