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 | 453* | 2023 |
The synthesizability of molecules proposed by generative models W Gao, CW Coley Journal of chemical information and modeling 60 (12), 5714-5723, 2020 | 261 | 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 | 233 | 2021 |
Deep learning in protein structural modeling and design W Gao, SP Mahajan, J Sulam, JJ Gray Patterns 1 (9), 2020 | 186 | 2020 |
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 | 91 | 2022 |
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 | 90 | 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 | 63 | 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 | 46 | 2021 |
Autonomous platforms for data-driven organic synthesis W Gao, P Raghavan, CW Coley Nature Communications 13 (1), 1075, 2022 | 39 | 2022 |
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 | 39 | 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 | 29 | 2021 |
Development of a Protein Folding Environment for Reinforcement Learning W Gao Johns Hopkins University, 2020 | 2 | 2020 |
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 | 1 | 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 | | 2024 |
AUTODIFF: Autoregressive Diffusion Modeling for Structure-based Drug Design X Li, P Wang, T Fu, W Gao, C Li, L Shi, J Liu arXiv preprint arXiv:2404.02003, 2024 | | 2024 |
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 | | 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 | | 2024 |
Publisher Correction: 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 621 (7978), E33, 2023 | | 2023 |