132 citations · 310 across the 40 of their papers we have counts for
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physics.chem-ph2023★ 132 cited
DPA-2: a large atomic model as a multi-task learner
Duo Zhang, Xinzijian Liu, Xiangyu Zhang +40
The rapid advancements in artificial intelligence (AI) are catalyzing transformative changes in atomic modeling, simulation, and design. AI-driven potential energy models have demo…
cond-mat.mtrl-sci2023
Single-image based deep learning for precise atomic defects identification
Kangshu Li, Xiaocang Han, Yanhui Hong +11
Defect engineering has been profoundly employed to confer desirable functionality to materials that pristine lattices inherently lack. Although single atomic-resolution scanning tr…
cs.LG2023★ 28 cited
Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis
Lin Yao, Wentao Guo, Zhen Wang +3
Single-step retrosynthesis (SSR) in organic chemistry is increasingly benefiting from deep learning (DL) techniques in computer-aided synthesis design. While template-free DL model…