Gao, Wenhao
- Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development
2021/02/18 by Kexin Huang, Huang, Kexin, Tianfan Fu +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)
- Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization
2022/06/22 by Gao, Wenhao, Fu, Tianfan, Sun, Jimeng +1 · 21 citations
#Biomolecules (q-bio.BM) #Computational Engineering #FOS: Biological sciences #FOS: Computer and information sciences #Finance #and Science (cs.CE)
- 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
- Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design
2021/10/12 by Gao, Wenhao, Mercado, Rocío, Coley, Connor W. · 7 citations
#FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG) #Quantitative Methods (q-bio.QM)
- Efficient Evolutionary Search Over Chemical Space with Large Language Models
2024/06/23 by Haorui Wang, Marta Skreta, Wang, Haorui +24 · 10 citations
Computer Science · Biochemistry, Genetics and Molecular Biology · #Evolutionary Algorithms and Applications #Metaheuristic Optimization Algorithms Research #DNA and Biological Computing
- Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search
2024/07/08 by Yu, Kevin, Roh, Jihye, Li, Ziang +3 · 8 citations
#Artificial Intelligence (cs.AI) #FOS: Biological sciences #FOS: Computer and information sciences #Quantitative Methods (q-bio.QM)
- Generative Artificial Intelligence for Navigating Synthesizable Chemical Space
2024/10/04 by Gao, Wenhao, Luo, Shitong, Coley, Connor W. · 7 citations
#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)
- Deep Learning in Protein Structural Modeling and Design
2020/07/16 by Wenhao Gao, Sai Pooja Mahajan, Gao, Wenhao +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
- Projecting Molecules into Synthesizable Chemical Spaces
2024/06/07 by Luo, Shitong, Gao, Wenhao, Wu, Zuofan +3 · 5 citations
#Computational Engineering #FOS: Biological sciences #FOS: Computer and information sciences #Finance #Quantitative Methods (q-bio.QM) #and Science (cs.CE)
- 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
- Fine-Tuning is Subgraph Search: A New Lens on Learning Dynamics
2025/02/10 by Yongping Li, Li, Yueyan, Gao, Wenhao +4 · 2 citations
Computer Science · #Artificial Intelligence (cs.AI) #Computation and Language (cs.CL) #FOS: Computer and information sciences #Machine Learning (cs.LG) #Neural Networks and Applications #Sensor Technology and Measurement Systems
- Revealing the Relationship Between Publication Bias and Chemical Reactivity with Contrastive Learning
2024/02/19 by Wenhao Gao, Priyanka Raghavan, Gao, Wenhao +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
- The Rise of Generative AI for Metal-Organic Framework Design and Synthesis
2025/08/15 by Duan, Chenru, Nandy, Aditya, Pal, Shyam Chand +17 · 4 citations
#Artificial Intelligence (cs.AI) #FOS: Computer and information sciences #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)