用主动学习减少训练势函数的计算成本,提升材料发现效率。
Active Learning Strategies for Efficient Machine-Learned Interatomic Potentials Across Diverse Material Systems
- 基于成分和性质描述符,结合神经网络集成模型筛选关键结构。
- 多样性和不确定性策略使误差降低10.9%,样本量减少5-13%。
- 代码开源,4小时内完成训练,适合资源有限的研究者使用。
高效材料发现依赖于减少训练机器学习原子势函数(MLIPs)所需的高成本第一性原理计算。本文构建了一个主动学习(AL)框架,通过神经网络集成模型,利用成分与性质描述符从Materials Project和Open Quantum Materials Database(OQMD)中迭代筛选信息量大的结构。查询委员会机制实现实时不确定性量化。比较了四种策略:随机采样(基线)、基于不确定性的采样、基于多样性的采样(采用k-means聚类与最远点优化),以及混合方法。在碳、硅、铁和TiO2四个材料体系上,以5个随机种子进行实验,结果表明多样性采样表现优异或更优,其中TiO2系统误差降低10.9%。本方法在等效精度下仅需比随机基线少5%-13%的标注样本。整个流程可在Google Colab上运行,每系统耗时不足4小时,内存低于8 GB,极大降低了资源门槛。代码与配置已开源。该多体系评估为数据高效训练提供实用指导,并指出与对称性感知架构融合是未来重要方向。
原文摘要 · Abstract (English)
Efficient materials discovery requires reducing costly first-principles calculations for training machine-learned interatomic potentials (MLIPs). We develop an active learning (AL) framework that iteratively selects informative structures from the Materials Project and Open Quantum Materials Database (OQMD) using compositional and property-based descriptors with a neural network ensemble model. Query-by-Committee enables real-time uncertainty quantification. We compare four strategies: random sampling (baseline), uncertainty-based sampling, diversity-based sampling (k-means clustering with farthest-point refinement), and a hybrid approach. Experiments across four material systems (C, Si, Fe, and TiO2) with 5 random seeds demonstrate that diversity sampling achieves competitive or superior performance, with 10.9% improvement on TiO2. Our approach achieves equivalent accuracy with 5-13% fewer labeled samples than random baselines. The complete pipeline executes on Google Colab in under 4 hours per system using less than 8 GB RAM, democratizing MLIP development for resource-limited researchers. Open-source code and configurations are available on GitHub. This multi-system evaluation provides practical guidelines for data-efficient MLIP training and highlights integration with symmetry-aware architectures as a promising future direction.
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