Wenhao Gao

27 papers A* 7Journal 19Unranked 1
YearRankTypeTitle / Venue / Authors
2025 A* conf
Efficient Evolutionary Search Over Chemical Space with Large Language Models.
ICLR
Haorui Wang, Marta Skreta, Cher Tian Ser, Wenhao Gao, Lingkai Kong, Felix Strieth-Kalthoff, Chenru Duan, Yuchen Zhuang, Yue Yu, Yanqiao Zhu, Yuanqi Du, Alán Aspuru-Guzik, Kirill Neklyudov, Chao Zhang
2025 J jnl
The Rise of Generative AI for Metal-Organic Framework Design and Synthesis.
CoRR
Chenru Duan, Aditya Nandy, Shyam Chand Pal, Xin Yang, Wenhao Gao, Yuanqi Du, Hendrik Kraß, Yeonghun Kang, Varinia Bernales, Zuyang Ye, Tristan Pyle, Ray Yang, Zeqi Gu, Philippe Schwaller, Shengqian Ma, Shijing Sun, Alán Aspuru-Guzik, Seyed Mohamad Moosavi, Robert Wexler, Zhiling Zheng
2024 J jnl
AUTODIFF: Autoregressive Diffusion Modeling for Structure-based Drug Design.
CoRR
Xinze Li, Penglei Wang, Tianfan Fu, Wenhao Gao, Chengtao Li, Leilei Shi, Junhong Liu
2024 A* conf
Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search.
NeurIPS
Kevin Yu, Jihye Roh, Ziang Li, Wenhao Gao, Runzhong Wang, Connor W. Coley
2024 J jnl
Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search.
CoRR
Kevin Yu, Jihye Roh, Ziang Li, Wenhao Gao, Runzhong Wang, Connor W. Coley
2024 J jnl
Efficient Evolutionary Search Over Chemical Space with Large Language Models.
CoRR
Haorui Wang, Marta Skreta, Cher Tian Ser, Wenhao Gao, Lingkai Kong, Felix Streith-Kalthoff, Chenru Duan, Yuchen Zhuang, Yue Yu, Yanqiao Zhu, Yuanqi Du, Alán Aspuru-Guzik, Kirill Neklyudov, Chao Zhang
2024 J jnl
Generative Artificial Intelligence for Navigating Synthesizable Chemical Space.
CoRR
Wenhao Gao, Shitong Luo, Connor W. Coley
2024 A* conf
Projecting Molecules into Synthesizable Chemical Spaces.
ICML
Shitong Luo, Wenhao Gao, Zuofan Wu, Jian Peng, Connor W. Coley, Jianzhu Ma
2024 J jnl
Projecting Molecules into Synthesizable Chemical Spaces.
CoRR
Shitong Luo, Wenhao Gao, Zuofan Wu, Jian Peng, Connor W. Coley, Jianzhu Ma
2024 J jnl
Substrate Scope Contrastive Learning: Repurposing Human Bias to Learn Atomic Representations.
CoRR
Wenhao Gao, Priyanka Raghavan, Ron Shprints, Connor W. Coley
2024 J jnl
Syntax-Guided Procedural Synthesis of Molecules.
CoRR
Michael Sun, Alston Lo, Wenhao Gao, Minghao Guo, Veronika Thost, Jie Chen, Connor W. Coley, Wojciech Matusik
2023 J jnl
Scientific discovery in the age of artificial intelligence.
Nat.
Hanchen Wang, Tianfan Fu, Yuanqi Du, Wenhao Gao, Kexin Huang, Ziming Liu, Payal Chandak, Shengchao Liu, Peter Van Katwyk, Andreea Deac, Anima Anandkumar, Karianne Bergen, Carla P. Gomes, Shirley Ho, Pushmeet Kohli, Joan Lasenby, Jure Leskovec, Tie-Yan Liu, Arjun K. Manrai, Debora S. Marks, Bharath Ramsundar, Le Song, Jimeng Sun, Jian Tang, Petar Velickovic, Max Welling, Linfeng Zhang, Connor W. Coley, Yoshua Bengio, Marinka Zitnik
2022 A* conf
Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design.
ICLR
Wenhao Gao, Rocío Mercado, Connor W. Coley
2022 A* conf
Differentiable Scaffolding Tree for Molecule Optimization.
ICLR
Tianfan Fu, Wenhao Gao, Cao Xiao, Jacob Yasonik, Connor W. Coley, Jimeng Sun
2022 A* conf
Reinforced Genetic Algorithm for Structure-based Drug Design.
NeurIPS
Tianfan Fu, Wenhao Gao, Connor W. Coley, Jimeng Sun
2022 J jnl
Reinforced Genetic Algorithm for Structure-based Drug Design.
CoRR
Tianfan Fu, Wenhao Gao, Connor W. Coley, Jimeng Sun
2022 A* conf
Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization.
NeurIPS
Wenhao Gao, Tianfan Fu, Jimeng Sun, Connor W. Coley
2022 J jnl
Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization.
CoRR
Wenhao Gao, Tianfan Fu, Jimeng Sun, Connor W. Coley
2021 J jnl
Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design.
CoRR
Wenhao Gao, Rocío Mercado, Connor W. Coley
2021 J jnl
Differentiable Scaffolding Tree for Molecular Optimization.
CoRR
Tianfan Fu, Wenhao Gao, Cao Xiao, Jacob Yasonik, Connor W. Coley, Jimeng Sun
2021 J jnl
Pairwise Difference Regression: A Machine Learning Meta-algorithm for Improved Prediction and Uncertainty Quantification in Chemical Search.
J. Chem. Inf. Model.
Michael Tynes, Wenhao Gao, Daniel J. Burrill, Enrique R. Batista, Danny Perez, Ping Yang, Nicholas Lubbers
2021 — conf
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development.
NeurIPS Datasets and Benchmarks
Kexin Huang, Tianfan Fu, Wenhao Gao, Yue Zhao, Yusuf H. Roohani, Jure Leskovec, Connor W. Coley, Cao Xiao, Jimeng Sun, Marinka Zitnik
2021 J jnl
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Therapeutics.
CoRR
Kexin Huang, Tianfan Fu, Wenhao Gao, Yue Zhao, Yusuf H. Roohani, Jure Leskovec, Connor W. Coley, Cao Xiao, Jimeng Sun, Marinka Zitnik
2020 J jnl
Deep Learning in Protein Structural Modeling and Design.
CoRR
Wenhao Gao, Sai Pooja Mahajan, Jeremias Sulam, Jeffrey J. Gray
2020 J jnl
Deep Learning in Protein Structural Modeling and Design.
Patterns
Wenhao Gao, Sai Pooja Mahajan, Jeremias Sulam, Jeffrey J. Gray
2020 J jnl
The Synthesizability of Molecules Proposed by Generative Models.
CoRR
Wenhao Gao, Connor W. Coley
2020 J jnl
The Synthesizability of Molecules Proposed by Generative Models.
J. Chem. Inf. Model.
Wenhao Gao, Connor W. Coley