Rethinking Crystal Symmetry Prediction: A Decoupled Perspective

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's prediction process aligns with chemical intuition. We further design a hierarchical PXRD pattern learning model and a multi-objective optimization approach to achieve high-quality representation and balanced optimization. Comprehensive evaluations on three mainstream databases (e.g., CCDC, CoREMOF, and InorganicData) demonstrate that XRDecoupler excels in performance, interpretability, and generalization.

Lightweight Self-Knowledge Distillation with Multi-source Information Fusion

Knowledge Distillation (KD) is a powerful technique for transferring knowledge between neural network models, where a pre-trained teacher model is used to facilitate the training of the target student model. However, the availability of a suitable teacher model is not always guaranteed. To address this challenge, Self-Knowledge Distillation (SKD) attempts to construct a teacher model from itself. Existing SKD methods add Auxiliary Classifiers (AC) to intermediate layers of the model or use the history models and models with different input data within the same class. However, these methods are computationally expensive and only capture time-wise and class-wise features of data. In this paper, we propose a lightweight SKD framework that utilizes multi-source information to construct a more informative teacher. Specifically, we introduce a Distillation with Reverse Guidance (DRG) method that considers different levels of information extracted by the model, including edge, shape, and detail of the input data, to construct a more informative teacher. Additionally, we design a Distillation with Shape-wise Regularization (DSR) method that ensures a consistent shape of ranked model output for all data. We validate the performance of the proposed DRG, DSR, and their combination through comprehensive experiments on various datasets and models. Our results demonstrate the superiority of the proposed methods over baselines (up to 2.87%) and state-of-the-art SKD methods (up to 1.15%), while being computationally efficient and robust. The code is available at https://github.com/xucong-parsifal/LightSKD.