1.2k citations · 1.3k across the 31 of their papers we have counts for
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VeriGeo: Controllable Geometry Question Generation with Numerical and Analytical Verification
Xiaoxian Duan, Zequn Liu, Yingce Xia
Geometry problem generation is useful for AI-assisted education and multimodal mathematical reasoning, but reliable synthesis remains difficult because the problem statement, diagr…
ForeSci: Evaluating LLM Agents for Forward-Looking AI Research Judgment
Qiuyu Tian, Haojie Yin, Yingce Xia +5
AI research often requires decisions before future evidence exists: which bottleneck to attack, which direction to pursue, or where a project should be positioned. We introduce For…
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…
Nature Language Model: Deciphering the Language of Nature for Scientific Discovery
Yingce Xia, Peiran Jin, Shufang Xie +43
Foundation models have revolutionized natural language processing and artificial intelligence, significantly enhancing how machines comprehend and generate human languages. Inspire…
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…
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…