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Kearnes, Steven
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1

Defining Levels of Automated Chemical Design:

Goldman, Brian ; Kearnes, Steven ; Kramer, Trevor..
Journal of Medicinal Chemistry.  65 (2022)  10 - p. 7073-7087 , 2022
Link: https://doi.org/10.1021/..
 
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2

Author Correction: Optimization of Molecules via Deep Reinf..:

Zhou, Zhenpeng ; Kearnes, Steven ; Li, Li..
Scientific Reports.  10 (2020)  1 - p. , 2020
Link: https://doi.org/10.1038/..
 
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3

Machine Learning on DNA-Encoded Libraries: A New Paradigm f..:

McCloskey, Kevin ; Sigel, Eric A. ; Kearnes, Steven...
Journal of Medicinal Chemistry.  63 (2020)  16 - p. 8857-8866 , 2020
Link: https://doi.org/10.1021/..
 
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4

A Targeted Computational Screen of the SWEETLEAD Database R..:

Moshiri, Jasmine ; Constant, David A. ; Liu, Bowen...
mBio.  11 (2020)  6 - p. , 2020
Link: https://doi.org/10.1128/..
 
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5

Artificial Intelligence in Drug Discovery: Into the Great W..:

Bajorath, Jürgen ; Kearnes, Steven ; Walters, W. Patrick...
Journal of Medicinal Chemistry.  63 (2020)  16 - p. 8651-8652 , 2020
Link: https://doi.org/10.1021/..
 
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6

The Future Is Now: Artificial Intelligence in Drug Discover:

Bajorath, Jürgen ; Kearnes, Steven ; Walters, W. Patrick..
Journal of Medicinal Chemistry.  62 (2019)  11 - p. 5249-5249 , 2019
Link: https://doi.org/10.1021/..
 
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7

Optimization of Molecules via Deep Reinforcement Learning:

Zhou, Zhenpeng ; Kearnes, Steven ; Li, Li..
Scientific Reports.  9 (2019)  1 - p. , 2019
Link: https://doi.org/10.1038/..
 
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8

Prediction Errors of Molecular Machine Learning Models Lowe..:

Faber, Felix A. ; Hutchison, Luke ; Huang, Bing...
Journal of Chemical Theory and Computation.  13 (2017)  11 - p. 5255-5264 , 2017
Link: https://doi.org/10.1021/..
 
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9

Molecular graph convolutions: moving beyond fingerprints:

Kearnes, Steven ; McCloskey, Kevin ; Berndl, Marc..
Journal of Computer-Aided Molecular Design.  30 (2016)  8 - p. 595-608 , 2016
Link: https://doi.org/10.1007/..
 
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10

ROCS-derived features for virtual screening:

Kearnes, Steven ; Pande, Vijay
Journal of Computer-Aided Molecular Design.  30 (2016)  8 - p. 609-617 , 2016
Link: https://doi.org/10.1007/..
 
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11

Osprey: Hyperparameter Optimization for Machine Learning:

T. McGibbon, Robert ; X. Hernández, Carlos ; P. Harrigan, Matthew...
The Journal of Open Source Software.  1 (2016)  5 - p. 34 , 2016
Link: https://doi.org/10.21105..
 
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12

Data Sharing in Chemistry: Lessons Learned and a Case for M..:

Mercado, Rocío ; Kearnes, Steven M. ; Coley, Connor W.
Journal of Chemical Information and Modeling.  63 (2023)  14 - p. 4253-4265 , 2023
Link: https://doi.org/10.1021/..
 
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13

The Open Reaction Database:

Kearnes, Steven M. ; Maser, Michael R. ; Wleklinski, Michael...
Journal of the American Chemical Society.  143 (2021)  45 - p. 18820-18826 , 2021
Link: https://doi.org/10.1021/..
 
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14

SCISSORS: Practical Considerations:

Kearnes, Steven M. ; Haque, Imran S. ; Pande, Vijay S.
Journal of Chemical Information and Modeling.  54 (2013)  1 - p. 5-15 , 2013
Link: https://doi.org/10.1021/..
 
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15

Defining Levels of Automated Chemical Design:

Goldman, Brian ; Kearnes, Steven ; Kramer, Trevor..
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9150065/.  , 2022
Link: http://www.ncbi.nlm.nih...
 
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