Wei Zhai

Hongyi Wang, Ji Sun, Jinzhe Liang et al.

The ionic bonding across the lattice and ordered microscopic structures endow crystals with unique symmetry and determine their macroscopic properties. Unconventional crystals, in particular, exhibit non-traditional lattice structures or possess exotic physical properties, making them intriguing subjects for investigation. Therefore, to accurately predict the physical and chemical properties of crystals, it is crucial to consider long-range orders. While GNN excels at capturing the local environment of atoms in crystals, they often face challenges in effectively capturing longer-ranged interactions due to their limited depth. In this paper, we propose CrysToGraph ($\textbf{Crys}$tals with $\textbf{T}$ransformers $\textbf{o}$n $\textbf{Graph}$s), a novel transformer-based geometric graph network designed specifically for unconventional crystalline systems, and UnconvBench, a comprehensive benchmark to evaluate models' predictive performance on unconventional crystal materials such as defected crystals, low-dimension crystals and MOF. CrysToGraph effectively captures short-range interactions with transformer-based graph convolution blocks as well as long-range interactions with graph-wise transformer blocks. CrysToGraph proofs its effectiveness in modelling unconventional crystal materials in multiple tasks, and moreover, it outperforms most existing methods, achieving new state-of-the-art results on the benchmarks of both unconventional crystals and traditional crystals.

Kunyu Wang, Xueyang Fu, Yuanfei Bao et al.

Continual Test-Time Adaptation (CTTA) aims to online adapt a pre-trained model to changing environments during inference. Most existing methods focus on exploiting target data, while overlooking another crucial source of information, the pre-trained weights, which encode underutilized domain-invariant priors. This paper takes the geometric attributes of pre-trained weights as a starting point, systematically analyzing three key components: magnitude, absolute angle, and pairwise angular structure. We find that the pairwise angular structure remains stable across diverse corrupted domains and encodes domain-invariant semantic information, suggesting it should be preserved during adaptation. Based on this insight, we propose PAID (Pairwise Angular-Invariant Decomposition), a prior-driven CTTA method that decomposes weight into magnitude and direction, and introduces a learnable orthogonal matrix via Householder reflections to globally rotate direction while preserving the pairwise angular structure. During adaptation, only the magnitudes and the orthogonal matrices are updated. PAID achieves consistent improvements over recent SOTA methods on four widely used CTTA benchmarks, demonstrating that preserving pairwise angular structure offers a simple yet effective principle for CTTA.