Rui Ding

Rui Ding, Jianguo Liu, Kang Hua et al.

Developing advanced catalysts for acidic oxygen evolution reaction (OER) is crucial for sustainable hydrogen production. This study introduces a novel, multi-stage machine learning (ML) approach to streamline the discovery and optimization of complex multi-metallic catalysts. Our method integrates data mining, active learning, and domain adaptation throughout the materials discovery process. Unlike traditional trial-and-error methods, this approach systematically narrows the exploration space using domain knowledge with minimized reliance on subjective intuition. Then the active learning module efficiently refines element composition and synthesis conditions through iterative experimental feedback. The process culminated in the discovery of a promising Ru-Mn-Ca-Pr oxide catalyst. Our workflow also enhances theoretical simulations with domain adaptation strategy, providing deeper mechanistic insights aligned with experimental findings. By leveraging diverse data sources and multiple ML strategies, we establish an efficient pathway for electrocatalyst discovery and optimization. This comprehensive, data-driven approach represents a paradigm shift and potentially new benchmark in electrocatalysts research.

Rui Ding, Liang Yong, Sihuan Zhao et al.

Due to its efficiency, Post-Training Quantization (PTQ) has been widely adopted for compressing Vision Transformers (ViTs). However, when quantized into low-bit representations, there is often a significant performance drop compared to their full-precision counterparts. To address this issue, reconstruction methods have been incorporated into the PTQ framework to improve performance in low-bit quantization settings. Nevertheless, existing related methods predefine the reconstruction granularity and seldom explore the progressive relationships between different reconstruction granularities, which leads to sub-optimal quantization results in ViTs. To this end, in this paper, we propose a Progressive Fine-to-Coarse Reconstruction (PFCR) method for accurate PTQ, which significantly improves the performance of low-bit quantized vision transformers. Specifically, we define multi-head self-attention and multi-layer perceptron modules along with their shortcuts as the finest reconstruction units. After reconstructing these two fine-grained units, we combine them to form coarser blocks and reconstruct them at a coarser granularity level. We iteratively perform this combination and reconstruction process, achieving progressive fine-to-coarse reconstruction. Additionally, we introduce a Progressive Optimization Strategy (POS) for PFCR to alleviate the difficulty of training, thereby further enhancing model performance. Experimental results on the ImageNet dataset demonstrate that our proposed method achieves the best Top-1 accuracy among state-of-the-art methods, particularly attaining 75.61% for 3-bit quantized ViT-B in PTQ. Besides, quantization results on the COCO dataset reveal the effectiveness and generalization of our proposed method on other computer vision tasks like object detection and instance segmentation.