Licheng Sun

Zhiqiang Wu, Yingjie Liu, Licheng Sun et al.

Group Equivariant Convolution (GConv) can capture rotational equivariance from original data. It assumes uniform and strict rotational equivariance across all features as the transformations under the specific group. However, the presentation or distribution of real-world data rarely conforms to strict rotational equivariance, commonly referred to as Rotational Symmetry-Breaking (RSB) in the system or dataset, making GConv unable to adapt effectively to this phenomenon. Motivated by this, we propose a simple but highly effective method to address this problem, which utilizes a set of learnable biases called $G$-Biases under the group order to break strict group constraints and then achieve a Relaxed Rotational Equivariant Convolution (RREConv). To validate the efficiency of RREConv, we conduct extensive ablation experiments on the discrete rotational group $\mathcal{C}_n$. Experiments demonstrate that the proposed RREConv-based methods achieve excellent performance compared to existing GConv-based methods in both classification and 2D object detection tasks on the natural image datasets.

Xiangxiang Shen, Zheng Wan, Lingfeng Wen et al.

Crystal structures can be simplified as a periodic point set that repeats across three-dimensional space along an underlying lattice. Traditionally, crystal representation methods characterize the structure using descriptors such as lattice parameters, symmetry, and space groups. However, in reality, atoms in materials always vibrate above absolute zero, causing their positions to fluctuate continuously. This dynamic behavior disrupts the fundamental periodicity of the lattice, making crystal graphs based on static lattice parameters and conventional descriptors discontinuous under slight perturbations. Chemists proposed the pairwise distance distribution (PDD) method to address this problem. However, the completeness of PDD requires defining a large number of neighboring atoms, leading to high computational costs. Additionally, PDD does not account for atomic information, making it challenging to apply it directly to crystal material property prediction tasks. To tackle these challenges, we introduce the atom-Weighted Pairwise Distance Distribution (WPDD) and Unit cell Pairwise Distance Distribution (UPDD) and apply them to the construction of multi-edge crystal graphs. We demonstrate the continuity and general completeness of crystal graphs under slight atomic position perturbations. Moreover, by modeling PDD as global information and integrating it into matrix-based message passing, we significantly reduce computational costs. Comprehensive evaluation results show that WPDDFormer achieves state-of-the-art predictive accuracy across tasks on benchmark datasets such as the Materials Project and JARVIS-DFT.