Steven Kearnes
Steven Kearnes
Relay Therapeutics
Verified email at - Homepage
Cited by
Cited by
Molecular Graph Convolutions: Moving Beyond Fingerprints
S Kearnes, K McCloskey, M Berndl, V Pande, P Riley
Journal of Computer-Aided Molecular Design 30 (8), 595-608, 2016
Tensor field networks: Rotation-and translation-equivariant neural networks for 3d point clouds
N Thomas, T Smidt, S Kearnes, L Yang, L Li, K Kohlhoff, P Riley
arXiv preprint arXiv:1802.08219, 2018
Prediction errors of molecular machine learning models lower than hybrid DFT error
FA Faber, L Hutchison, B Huang, J Gilmer, SS Schoenholz, GE Dahl, ...
Journal of chemical theory and computation 13 (11), 5255-5264, 2017
Optimization of molecules via deep reinforcement learning
Z Zhou, S Kearnes, L Li, RN Zare, P Riley
Scientific reports 9 (1), 1-10, 2019
Massively multitask networks for drug discovery
B Ramsundar, S Kearnes, P Riley, D Webster, D Konerding, V Pande
arXiv preprint arXiv:1502.02072, 2015
The open reaction database
SM Kearnes, MR Maser, M Wleklinski, A Kast, AG Doyle, SD Dreher, ...
Journal of the American Chemical Society 143 (45), 18820-18826, 2021
Machine learning on DNA-encoded libraries: a new paradigm for hit finding
K McCloskey, EA Sigel, S Kearnes, L Xue, X Tian, D Moccia, D Gikunju, ...
Journal of Medicinal Chemistry 63 (16), 8857-8866, 2020
Modeling industrial ADMET data with multitask networks
S Kearnes, B Goldman, V Pande
arXiv preprint arXiv:1606.08793, 2016
Artificial intelligence in drug discovery: into the great wide open
J Bajorath, S Kearnes, WP Walters, NA Meanwell, GI Georg, S Wang
Journal of medicinal chemistry 63 (16), 8651-8652, 2020
Towards understanding retrosynthesis by energy-based models
R Sun, H Dai, L Li, S Kearnes, B Dai
Advances in Neural Information Processing Systems 34, 10186-10194, 2021
Osprey: Hyperparameter optimization for machine learning
RT McGibbon, CX Hernández, MP Harrigan, S Kearnes, MM Sultan, ...
J. Open Source Software 1 (5), 00034, 2016
ROCS-Derived Features for Virtual Screening
S Kearnes, V Pande
Journal of Computer-Aided Molecular Design 30 (8), 609-617, 2016
Defining levels of automated chemical design
B Goldman, S Kearnes, T Kramer, P Riley, WP Walters
Journal of medicinal chemistry 65 (10), 7073-7087, 2022
Pursuing a prospective perspective
S Kearnes
Trends in Chemistry 3 (2), 77-79, 2021
Decoding molecular graph embeddings with reinforcement learning
S Kearnes, L Li, P Riley
arXiv preprint arXiv:1904.08915, 2019
Data sharing in chemistry: lessons learned and a case for mandating structured reaction data
R Mercado, SM Kearnes, CW Coley
Journal of Chemical Information and Modeling 63 (14), 4253-4265, 2023
A targeted computational screen of the SWEETLEAD database reveals FDA-approved compounds with anti-dengue viral activity
J Moshiri, DA Constant, B Liu, R Mateo, S Kearnes, P Novick, R Prasad, ...
bioRxiv, 2020
SCISSORS: Practical Considerations
SM Kearnes, IS Haque, VS Pande
Journal of chemical information and modeling 54 (1), 5-15, 2013
The future is now: artificial intelligence in drug discovery
J Bajorath, S Kearnes, WP Walters, GI Georg, S Wang
Journal of medicinal chemistry 62 (11), 5249-5249, 2019
A resource to enable chemical biology and drug discovery of WDR Proteins
CH Arrowsmith, S Ackloo, F Li, M Szewczyk, A Seitova, P Loppnau, ...
bioRxiv, 2024.03. 03.583197, 2024
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