arXiv:2501.02932cond-mat.mtrl-scics.LG2025-01被引 3

仅用化学组成预测材料带隙,模型简洁且具化学可解释性。

Predicting band gap from chemical composition: A simple learned model for a material property with atypical statistics

  • 基于元素参数加权平均+取最大值,构建简单带隙预测模型。
  • 模型参数通过数据拟合,能捕捉元素与带隙的关联规律。
  • 适合材料设计初筛,尤其关注可解释性与快速估算的场景。

在固态材料科学中,电子带隙的计算与建模一直备受关注。尽管已有大量第一性原理方法和机器学习算法可用于预测该量,但开发新的计算方法仍是活跃研究方向。本文提出一种仅依赖晶体材料化学组成的简单机器学习模型来预测带隙。为启发模型形式,我们首先分析了带隙的经验分布,揭示其非典型统计特性。研究表明,带隙预测可视为对混合随机变量的建模任务,据此设计模型。模型结合了其他材料属性的化学经验思想,每个元素对应一个参数,通过数据拟合得到。预测时,模型计算组成元素参数的加权平均,并取该值与零的最大值。该模型通过直观反映元素与带隙的关系,具备化学可解释性。

原文摘要 · Abstract (English)

In solid-state materials science, substantial efforts have been devoted to the calculation and modeling of the electronic band gap. While a wide range of ab initio methods and machine learning algorithms have been created that can predict this quantity, the development of new computational approaches for studying the band gap remains an active area of research. Here we introduce a simple machine learning model for predicting the band gap using only the chemical composition of the crystalline material. To motivate the form of the model, we first analyze the empirical distribution of the band gap, which sheds new light on its atypical statistics. Specifically, our analysis enables us to frame band gap prediction as a task of modeling a mixed random variable, and we design our model accordingly. Our model formulation incorporates thematic ideas from chemical heuristic models for other material properties in a manner that is suited towards the band gap modeling task. The model has exactly one parameter corresponding to each element, which is fit using data. To predict the band gap for a given material, the model computes a weighted average of the parameters associated with its constituent elements and then takes the maximum of this quantity and zero. The model provides heuristic chemical interpretability by intuitively capturing the associations between the band gap and individual chemical elements.

材料预测机器学习带隙可解释性

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