24 citations · 127 across the 25 of their papers we have counts for
6 papers · 1 filter
MolChord: Structure-Sequence Alignment for Protein-Guided Drug Design
Wei Zhang, Zekun Guo, Yingce Xia +4
Structure-based drug design (SBDD), which maps target proteins to candidate molecular ligands, is a fundamental task in drug discovery. Effectively aligning protein structural repr…
DeepSpeed4Science Initiative: Enabling Large-Scale Scientific Discovery through Sophisticated AI System Technologies
Shuaiwen Leon Song, Bonnie Kruft, Minjia Zhang +89
In the upcoming decade, deep learning may revolutionize the natural sciences, enhancing our capacity to model and predict natural occurrences. This could herald a new era of scient…
Retrosynthesis Prediction with Local Template Retrieval
Shufang Xie, Rui Yan, Junliang Guo +3
Retrosynthesis, which predicts the reactants of a given target molecule, is an essential task for drug discovery. In recent years, the machine learing based retrosynthesis methods…
Retrosynthetic Planning with Dual Value Networks
Guoqing Liu, Di Xue, Shufang Xie +7
Retrosynthesis, which aims to find a route to synthesize a target molecule from commercially available starting materials, is a critical task in drug discovery and materials design…
RetroGraph: Retrosynthetic Planning with Graph Search
Shufang Xie, Rui Yan, Peng Han +5
Retrosynthetic planning, which aims to find a reaction pathway to synthesize a target molecule, plays an important role in chemistry and drug discovery. This task is usually modele…
Direct Molecular Conformation Generation
Jinhua Zhu, Yingce Xia, Chang Liu +9
Molecular conformation generation aims to generate three-dimensional coordinates of all the atoms in a molecule and is an important task in bioinformatics and pharmacology. Previou…