AAAI 2026technical0 citations
Rethinking Crystal Symmetry Prediction: A Decoupled Perspective
Liheng Yu, Zhe Zhao, Xucong Wang, Di Wu, Pengkun Wang
Abstract
Efficiently and accurately determining the symmetry is a crucial step in the structural analysis of crystalline materials. Existing methods usually mindlessly apply deep learning models while ignoring the underlying chemical rules. More importantly, experiments show that they face a serious sub-property confusion SPC problem. To address the above challenges, from a decoupled perspective, we introduce the XRDecoupler framework, a problem-solving arsenal specifically designed to tackle the SPC problem. Imitating the thinking process of chemists, we innovatively incorporate multidimensional crystal symmetry information as superclass guidance to ensure that the model
BibTeX
@inproceedings{aaai2026_rethinkingcrysta,
title = {Rethinking Crystal Symmetry Prediction: A Decoupled Perspective},
author = {Liheng Yu and Zhe Zhao and Xucong Wang and Di Wu and Pengkun Wang},
booktitle = {AAAI 2026},
year = {2026}
}