通过稀疏微调,仅更新3%参数即可精准适配材料模型。
Robust and Interpretable Adaptation of Equivariant Materials Foundation Models via Sparsity-promoting Fine-tuning

- 利用对称性结构特性,选择性更新模型参数。
- 仅动3%参数即达全量微调效果,部分场景低至0.5%。
- 结果可解释,如揭示过渡金属的d轨道贡献。
预训练材料基础模型(即机器学习原子间势)能有效逼近势能面,但因物理化学多样性及计算设置差异,常需领域特定校准。本文提出一种促进稀疏性的微调方法,利用E(3)-等变模型的结构特性,有选择地更新参数。在分子与晶体基准上的能量和力预测任务中,该方法在仅更新约3%参数(部分情况低至约0.5%)的前提下,性能匹配或超越全量微调与等变低秩适应。此外,该方法在磁矩预测与磁性感知总能建模中展现任务泛化能力。稀疏性模式分析揭示了物理可解释信号,如过渡金属体系中增强的d轨道贡献。总体表明,该方法为等变材料基础模型的领域适配提供了灵活且可解释的新途径。
原文摘要 · Abstract (English)
Pre-trained materials foundation models, or machine learning interatomic potentials, leverage general physicochemical knowledge to effectively approximate potential energy surfaces. However, they often require domain-specific calibration due to physicochemical diversity as well as mismatches between practical computational settings and those used in constructing the pre-training data. To address this, we propose a sparsity-promoting fine-tuning method that selectively updates model parameters by exploiting the structural properties of E(3)-equivariant materials foundation models. On energy and force prediction tasks across molecular and crystalline benchmarks, our method matches or surpasses full fine-tuning and equivariant low-rank adaptation while updating only $\sim$3~\% of parameters, and in some cases as little as $\sim$0.5~\%. Beyond energy and force calibration, we further demonstrate task generalizability by applying our method to magnetic moment prediction and magnetism-aware total energy modeling. Finally, analysis of sparsity patterns reveals physically interpretable signatures, such as enhanced $d$-orbital contributions in transition metal systems. Overall, our results establish sparsity-promoting fine-tuning as a flexible and interpretable method for domain specialization of equivariant materials foundation models.
Thank you to arXiv for use of its open access interoperability. PaperDance 不是 arXiv 官方产品;中文卡片由大模型生成,请以原文为准。