Pixel Chem: A Representation for Predicting Material Properties with Neural Network

Shuqian Ye, Yanheng Xu, Jiechun Liang, Hao Xu, Shuhong Cai, Shixin Liu, Xi Zhu

Abstract: In this work we developed a new representation of the chemical information for the machine learning models, with benefits from both the real space (R-space) and energy space (K-space). Different from the previous symmetric matrix presentations, the charge transfer channel based on Pauling’s electronegativity is derived from the dependence on real space distance and orbitals for the hetero atomic structures. This representation can work for the bulk materials as well as the low dimensional nano materials, and can map the R-space and K-space into the pixel space (P-space) by training and testing 130k structures. P-space can well reproduce the R-space quantities within error 0.53. This new asymmetric matrix representation double the information storage than the previous symmetric representations.This work provides a new dimension for the computational chemistry towards the machine learning architecture.

Keywords: material property prediction, neural network, material structure representation, chemistry

TL;DR: Proposed a unified, physics based representation of material structures to predict various properties with neural netwoek.