Beyond Structure: Invariant Crystal Property Prediction with Pseudo-Particle Ray Diffraction

Bin Cao, Yang Liu, Longhan Zhang, Yifan Wu, Zhixun Li, Yuyu Luo, Hong Cheng, Yang Ren, Tongyi ZHANG

Keywords: Crystal representation, Invariance, Pseudo-Particle, Diffraction, Reciprocal space, Long-term interaction

TL;DR: Pseudo-Particle Ray Diffraction for Crystal Property Prediction

Abstract: Crystal property prediction, governed by quantum mechanical principles, is computationally prohibitive to solve exactly for large many-body systems using traditional density functional theory. While machine learning models have emerged as efficient approximations for large-scale applications, their performance is strongly influenced by the choice of atomic representation. Although modern graph-based approaches have progressively incorporated more structural information, they often fail to capture long-range atomic interactions due to finite receptive fields and local encoding schemes. This limitation leads to distinct crystals being mapped to identical representations, hindering accurate property prediction. To address this, we introduce PRDNet that leverages unique reciprocal-space diffraction besides graph representations. To enhance sensitivity to elemental and environmental variations, we employ a data-driven pseudo-particle to generate a synthetic diffraction pattern. PRDNet ensures full invariance to crystallographic symmetries. Extensive experiments are conducted on Materials Project, JARVIS-DFT, and MatBench, demonstrating that the proposed model achieves state-of-the-art performance. The code is openly available at \url{https://github.com/Bin-Cao/PRDNet}.

Primary Area: applications to physical sciences (physics, chemistry, biology, etc.)

Submission Number: 15058