Wenhao Gao
- Scientific discovery in the age of artificial intelligence
2023/08/02 by Hanchen Wang, Tianfan Fu, Yuanqi Du +32 · 109 citations
Biochemistry, Genetics and Molecular Biology · Materials Science · #Cell Image Analysis Techniques #Genetics, Bioinformatics, and Biomedical Research #Machine Learning in Materials Science
- Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development
2021/02/18 by Kexin Huang, Tianfan Fu, Huang, Kexin +17 · 32 citations
Computer Science · Engineering · Materials Science · #Biomolecules (q-bio.BM) #Computational Drug Discovery Methods #Computers and Society (cs.CY) #FOS: Biological sciences #FOS: Computer and information sciences #Innovative Microfluidic and Catalytic Techniques Innovation #Machine Learning (cs.LG) #Machine Learning in Materials Science #Quantitative Methods (q-bio.QM)
- The Synthesizability of Molecules Proposed by Generative Models
2020/02/17 by Wenhao Gao, Connor W. Coley, Gao, Wenhao +1 · 12 citations
Computer Science · Materials Science · Biochemistry, Genetics and Molecular Biology · #Computational Drug Discovery Methods #Machine Learning in Materials Science #Protein Structure and Dynamics
- Efficient Evolutionary Search Over Chemical Space with Large Language Models
2024/06/23 by Haorui Wang, Wang, Haorui, Marta Skreta +24 · 10 citations
Computer Science · Biochemistry, Genetics and Molecular Biology · #Evolutionary Algorithms and Applications #Metaheuristic Optimization Algorithms Research #DNA and Biological Computing
- Deep Learning in Protein Structural Modeling and Design
2020/07/16 by Wenhao Gao, Gao, Wenhao, Sai Pooja Mahajan +5 · 3 citations
Biochemistry, Genetics and Molecular Biology · Materials Science · Computer Science · #Protein Structure and Dynamics #Machine Learning in Materials Science #Computational Drug Discovery Methods
- Reinforced Genetic Algorithm for Structure-based Drug Design
2022/11/28 by Tianfan Fu, Fu, Tianfan, Wenhao Gao +5 · 3 citations
Biochemistry, Genetics and Molecular Biology · Computer Science · #Chemical Synthesis and Analysis #Computational Drug Discovery Methods #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG) #Protein Structure and Dynamics #Quantitative Methods (q-bio.QM)
- Differentiable Scaffolding Tree for Molecular Optimization
2021/09/22 by Tianfan Fu, Wenhao Gao, Fu, Tianfan +9 · 1 citation
Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Computational Drug Discovery Methods #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Protein Structure and Dynamics
- Revealing the Relationship Between Publication Bias and Chemical Reactivity with Contrastive Learning
2024/02/19 by Wenhao Gao, Gao, Wenhao, Priyanka Raghavan +5 · 1 citation
Materials Science · #Artificial Intelligence (cs.AI) #Biomolecules (q-bio.BM) #Chemical Physics (physics.chem-ph) #FOS: Biological sciences #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science
- Extraction and separation of copper and iron from copper smelting slag: A review
2022/07/18 by Wentao Zhou, Xiao Liu, Xianjun Lyu +3 · 1 citation
Engineering · Environmental Science · #Extraction and Separation Processes #Metal Extraction and Bioleaching #Minerals Flotation and Separation Techniques
- RetroAgent: Harnessing LLMs to Search Over Structured Memory for Agentic Retrosynthesis Planning
2026/07/16 by Yanqiao Zhu, Jingru Gan, Xiaoqi Sun +8
#cs.AI #cs.CL #cs.LG