用可解释机器学习筛选关键特征,提升能隙预测模型的准确性和泛化能力。
Accurate predictive model of band gap with selected important features based on explainable machine learning
- 基于重要性分析筛选前五项核心特征构建精简模型。
- 精简模型在域内误差0.254 eV,域外误差降至0.348 eV。
- 剔除高度相关特征避免误判,提升模型可信度,适合材料发现应用。
在材料信息学快速发展的背景下,非线性机器学习模型在材料性质预测中表现出色,但其黑箱特性限制了可解释性,且可能包含无效甚至有害的特征。本研究采用可解释机器学习(XML)技术,包括排列特征重要性与SHAP值,应用于原始支持向量回归模型,以18个输入特征预测GW级别的能隙。基于XML生成的特征重要性,提出一种简化特征建模框架。评估表明,仅使用前五项重要特征的精简模型,在域内数据上表现与原始模型相当(误差0.254 eV vs. 0.247 eV),而在域外数据上预测误差显著降低(0.348 eV vs. 0.460 eV),展现出更强泛化能力。此外,研究强调需提前剔除相关系数大于0.8的强相关特征,以防止特征重要性误判和高估。该方法有效揭示特征作用,实现高精度、低复杂度模型,降低特征获取成本,增强模型可信度,助力材料发现。
原文摘要 · Abstract (English)
In the rapidly advancing field of materials informatics, nonlinear machine learning models have demonstrated exceptional predictive capabilities for material properties. However, their black-box nature limits interpretability, and they may incorporate features that do not contribute to -- or even deteriorate -- model performance. This study employs explainable ML (XML) techniques, including permutation feature importance and the SHapley Additive exPlanation, applied to a pristine support vector regression model designed to predict band gaps at the GW level using 18 input features. Guided by XML-derived individual feature importance, a simple framework is proposed to construct reduced-feature predictive models. Model evaluations indicate that an XML-guided compact model, consisting of the top five features, achieves comparable accuracy to the pristine model on in-domain datasets (0.254 vs. 0.247 eV) while showing improved generalization with lower prediction errors on out-of-domain data (0.348 vs. 0.460 eV). Additionally, the study underscores the necessity for eliminating strongly correlated features (correlation coefficient greater than 0.8) to prevent misinterpretation and overestimation of feature importance before applying XML. This study highlights XML's effectiveness in developing simplified yet highly accurate machine learning models by clarifying feature roles, thereby reducing computational costs for feature acquisition and enhancing model trustworthiness for materials discovery.
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。