Chemical Bond-Based Representation of Materials

TL;DR

This paper presents a novel chemical bond-based representation for materials, capturing local structures through bond and atomic information, leading to improved atomization energy predictions in materials informatics.

Contribution

A new local structure representation method based on chemical bonds and orbital information, enhancing predictive accuracy over existing methods.

Findings

Outperforms state-of-the-art methods in atomization energy prediction

Effectively captures local chemical environments

Improves materials informatics applications

Abstract

This paper introduces a new representation method that is mainly based on chemical bonds among atoms in materials. Each chemical bond and its surrounded atoms are considered as a unified unit or a local structure that is expected to reflect a part of materials' nature. First, a material is separated into local structures; and then represented as matrices, each of which is computed by using information about the corresponding chemical bond as well as orbital-field matrices of two related atoms. After that, all local structures of the material are utilized by using the statistics point of view. In the experiment, the new method was applied into a materials informatics application that aims at predicting atomization energies using QM7 data set. The results of the experiment show that the new method is more effective than two state-of-the-art representation methods in most of the cases.