28 citations · 38 across the 6 of their papers we have counts for
6 papers
A high-accuracy multi-model mixing retrosynthetic method
Shang Xiang, Lin Yao, Zhen Wang +4
The field of computer-aided synthesis planning (CASP) has seen rapid advancements in recent years, achieving significant progress across various algorithmic benchmarks. However, ch…
End-to-End Crystal Structure Prediction from Powder X-Ray Diffraction
Qingsi Lai, Fanjie Xu, Lin Yao +8
Powder X-ray diffraction (PXRD) is a prevalent technique in materials characterization. While the analysis of PXRD often requires extensive human manual intervention, and most auto…
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…
Deep Learning Applications Based on WISE Infrared Data: Classification of Stars, Galaxies and Quasars
Guiyu Zhao, Bo Qiu, A-Li Luo +4
The Wide-field Infrared Survey Explorer (WISE) has detected hundreds of millions of sources over the entire sky. However, classifying them reliably is a great challenge due to dege…
Boosted ab initio Cryo-EM 3D Reconstruction with ACE-EM
Lin Yao, Ruihan Xu, Zhifeng Gao +2
The central problem in cryo-electron microscopy (cryo-EM) is to recover the 3D structure from noisy 2D projection images which requires estimating the missing projection angles (po…
3D Molecular Generation via Virtual Dynamics
Shuqi Lu, Lin Yao, Xi Chen +3
Structure-based drug design, i.e., finding molecules with high affinities to the target protein pocket, is one of the most critical tasks in drug discovery. Traditional solutions,…