Complete and Efficient Graph Transformers for Crystal Material Property Prediction
This work addresses a critical problem in materials science for researchers by providing an efficient and expressive method for crystal property prediction, though it is incremental as it builds on existing graph transformer approaches.
The paper tackles the challenge of representing periodic and infinite crystal structures for property prediction by introducing a lattice-based graph representation and ComFormer, an SE(3) transformer with invariant and equivariant variants, achieving state-of-the-art predictive accuracy on multiple crystal benchmarks.
Crystal structures are characterized by atomic bases within a primitive unit cell that repeats along a regular lattice throughout 3D space. The periodic and infinite nature of crystals poses unique challenges for geometric graph representation learning. Specifically, constructing graphs that effectively capture the complete geometric information of crystals and handle chiral crystals remains an unsolved and challenging problem. In this paper, we introduce a novel approach that utilizes the periodic patterns of unit cells to establish the lattice-based representation for each atom, enabling efficient and expressive graph representations of crystals. Furthermore, we propose ComFormer, a SE(3) transformer designed specifically for crystalline materials. ComFormer includes two variants; namely, iComFormer that employs invariant geometric descriptors of Euclidean distances and angles, and eComFormer that utilizes equivariant vector representations. Experimental results demonstrate the state-of-the-art predictive accuracy of ComFormer variants on various tasks across three widely-used crystal benchmarks. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS).