| Scientific discovery in the age of artificial intelligence H Wang, T Fu, Y Du, W Gao, K Huang, Z Liu, P Chandak, S Liu, ... Nature 620 (7972), 47-60, 2023 | 1040* | 2023 |
| The synthesizability of molecules proposed by generative models W Gao, CW Coley Journal of chemical information and modeling 60 (12), 5714-5723, 2020 | 326 | 2020 |
| Therapeutics Data Commons: Machine learning datasets and tasks for drug discovery and development K Huang, T Fu, W Gao, Y Zhao, Y Roohani, J Leskovec, CW Coley, ... Thirty-fifth Conference on Neural Information Processing Systems Track on …, 2021 | 320 | 2021 |
| Deep learning in protein structural modeling and design W Gao, SP Mahajan, J Sulam, JJ Gray Patterns 1 (9), 2020 | 214 | 2020 |
| Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization W Gao, T Fu, J Sun, CW Coley Thirty-sixth Conference on Neural Information Processing Systems Track on …, 2022 | 142 | 2022 |
| Artificial intelligence foundation for therapeutic science K Huang, T Fu, W Gao, Y Zhao, Y Roohani, J Leskovec, CW Coley, ... Nature Chemical Biology 18 (10), 1033-1036, 2022 | 131 | 2022 |
| Differentiable Scaffolding Tree for Molecular Optimization T Fu, W Gao, C Xiao, J Yasonik, CW Coley, J Sun Tenth International Conference on Learning Representations, 2021 | 80 | 2021 |
| Amortized tree generation for bottom-up synthesis planning and synthesizable molecular design W Gao, R Mercado, CW Coley Tenth International Conference on Learning Representations, 2021 | 72 | 2021 |
| Reinforced Genetic Algorithm for Structure-based Drug Design T Fu, W Gao, CW Coley, J Sun Thirty-sixth Conference on Neural Information Processing Systems, 2022 | 68 | 2022 |
| Autonomous platforms for data-driven organic synthesis W Gao, P Raghavan, CW Coley Nature Communications 13 (1), 1075, 2022 | 46 | 2022 |
| Pairwise Difference Regression: A Machine Learning Meta-algorithm for Improved Prediction and Uncertainty Quantification in Chemical Search M Tynes, W Gao, DJ Burrill, ER Batista, D Perez, P Yang, N Lubbers Journal of Chemical Information and Modeling 61 (8), 3846-3857, 2021 | 37 | 2021 |
| Efficient evolutionary search over chemical space with large language models H Wang, M Skreta, CT Ser, W Gao, L Kong, F Strieth-Kalthoff, C Duan, ... arXiv preprint arXiv:2406.16976, 2024 | 9* | 2024 |
| Projecting Molecules into Synthesizable Chemical Spaces S Luo, W Gao, Z Wu, J Peng, CW Coley, J Ma arXiv preprint arXiv:2406.04628, 2024 | 6 | 2024 |
| TDC-2: Multimodal Foundation for Therapeutic Science A Velez-Arce, K Huang, M Li, X Lin, W Gao, T Fu, M Kellis, BL Pentelute, ... bioRxiv, 2024.06. 12.598655, 2024 | 6 | 2024 |
| Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search K Yu, J Roh, Z Li, W Gao, R Wang, CW Coley arXiv preprint arXiv:2407.06334, 2024 | 5 | 2024 |
| Closing the Execution Gap in Generative AI for Chemicals and Materials: Freeways or Safeguards A Subramanian, W Gao, R Barzilay, JC Grossman, T Jaakkola, ... An MIT Exploration of Generative AI, https://doi.org/10.21428/e4baedd9.92e511e3, 2024 | 5 | 2024 |
| Generative Artificial Intelligence for Navigating Synthesizable Chemical Space W Gao, S Luo, CW Coley arXiv preprint arXiv:2410.03494, 2024 | 2 | 2024 |
| Syntax-Guided Procedural Synthesis of Molecules M Sun, A Lo, W Gao, M Guo, V Thost, J Chen, C Coley, W Matusik arXiv preprint arXiv:2409.05873, 2024 | 2 | 2024 |
| Development of a Protein Folding Environment for Reinforcement Learning W Gao Johns Hopkins University, 2020 | 2 | 2020 |
| Substrate Scope Contrastive Learning: Repurposing Human Bias to Learn Atomic Representations W Gao, P Raghavan, R Shprints, CW Coley arXiv preprint arXiv:2402.16882, 2024 | 1 | 2024 |
Connor W. ColeyMassachusetts Institute of TechnologyEmail verificata su mit.edu