arXiv:2412.05947cond-mat.mtrl-scics.AI2024-12被引 1

用符号回归找关键参数,30轮筛选出12种耐酸氧化物。

Materials-Discovery Workflows Guided by Symbolic Regression: Identifying Acid-Stable Oxides for Electrocatalysis

  • 通过符号回归从海量特征中提炼出少数关键参数
  • 30轮主动学习从1470种材料中找到12种耐酸氧化物
  • 量化预测不确定性,避免遗漏潜在优质材料

主动学习(AL)在材料发现中的效率依赖于对目标性质的少量关键参数的先验知识。然而,当性质由复杂的原子过程共同决定时,这些参数往往未知。本文提出基于符号回归方法SISSO的主动学习流程,从大量原始特征中自动识别与材料性质相关的少数关键参数。为量化预测不确定性,采用集成学习策略:通过自助采样生成训练集,并结合蒙特卡洛特征丢弃,显著降低单个SISSO模型的高误差问题,同时缓解袋装法常见的过度自信现象。以高精度DFT-HSE06计算为基础,该流程成功在1470种材料中仅经30轮迭代即识别出12种耐酸氧化物。此外,SISSO提供的性质分布图与不确定性估计,有效降低了因初始数据集偏差而错过潜力材料的风险。

原文摘要 · Abstract (English)

The efficiency of active learning (AL) approaches to identify materials with desired properties relies on the knowledge of a few parameters describing the property. However, these parameters are unknown if the property is governed by a high intricacy of many atomistic processes. Here, we develop an AL workflow based on the sure-independence screening and sparsifying operator (SISSO) symbolic-regression approach. SISSO identifies the few, key parameters correlated with a given materials property via analytical expressions, out of many offered primary features. Crucially, we train ensembles of SISSO models in order to quantify mean predictions and their uncertainty, enabling the use of SISSO in AL. By combining bootstrap sampling to obtain training datasets with Monte-Carlo feature dropout, the high prediction errors observed by a single SISSO model are improved. Besides, the feature dropout procedure alleviates the overconfidence issues observed in the widely used bagging approach. We demonstrate the SISSO-guided AL workflow by identifying acid-stable oxides for water splitting using high-quality DFT-HSE06 calculations. From a pool of 1470 materials, 12 acid-stable materials are identified in only 30 AL iterations. The materials property maps provided by SISSO along with the uncertainty estimates reduce the risk of missing promising portions of the materials space that were overlooked in the initial, possibly biased dataset.

材料发现符号回归主动学习

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。