Steven Kearnes
Steven Kearnes
Verified email at google.com
Title
Cited by
Cited by
Year
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
7072016
Massively Multitask Networks for Drug Discovery
B Ramsundar, S Kearnes, P Riley, D Webster, D Konerding, V Pande
arXiv preprint arXiv:1502.02072, 2015
3612015
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
359*2017
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
1362018
Optimization of molecules via deep reinforcement learning
Z Zhou, S Kearnes, L Li, RN Zare, P Riley
Scientific reports 9 (1), 1-10, 2019
1282019
Modeling Industrial ADMET Data with Multitask Networks
S Kearnes, B Goldman, V Pande
arXiv preprint arXiv:1606.08793, 2016
452016
Osprey: Hyperparameter optimization for machine learning
RT McGibbon, CX Hernández, MP Harrigan, S Kearnes, MM Sultan, ...
J. Open Source Software 1 (5), 00034, 2016
282016
ROCS-Derived Features for Virtual Screening
S Kearnes, V Pande
Journal of Computer-Aided Molecular Design 30 (8), 609-617, 2016
132016
Decoding Molecular Graph Embeddings with Reinforcement Learning
S Kearnes, L Li, P Riley
arXiv preprint arXiv:1904.08915, 2019
92019
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
82020
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
72020
SCISSORS: Practical Considerations
SM Kearnes, IS Haque, VS Pande
Journal of chemical information and modeling 54 (1), 5-15, 2013
22013
Pursuing a Prospective Perspective
S Kearnes
Trends in Chemistry, 2020
12020
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
12019
Energy-based View of Retrosynthesis
R Sun, H Dai, L Li, S Kearnes, B Dai
arXiv preprint arXiv:2007.13437, 2020
2020
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
2020
Finding Needles in a Haystack: Molecular Similarity and Machine Learning for Drug Discovery Applications
S Kearnes
Stanford University, 2016
2016
Featured Content
W Zhou, W Zhao, A Upadhyay, S Kar, J Bajorath, S Kearnes, WP Walters, ...
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