Suivre
Connor W. Coley
Connor W. Coley
Department of Chemical Engineering, MIT
Adresse e-mail validée de mit.edu - Page d'accueil
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Année
Analyzing learned molecular representations for property prediction
K Yang, K Swanson, W Jin, C Coley, P Eiden, H Gao, A Guzman-Perez, ...
Journal of chemical information and modeling 59 (8), 3370-3388, 2019
6202019
Prediction of organic reaction outcomes using machine learning
CW Coley, R Barzilay, TS Jaakkola, WH Green, KF Jensen
ACS central science 3 (5), 434-443, 2017
5022017
A graph-convolutional neural network model for the prediction of chemical reactivity
CW Coley, W Jin, L Rogers, TF Jamison, TS Jaakkola, WH Green, ...
Chemical science 10 (2), 370-377, 2019
4302019
A robotic platform for flow synthesis of organic compounds informed by AI planning
CW Coley, DA Thomas III, JAM Lummiss, JN Jaworski, CP Breen, ...
Science 365 (6453), eaax1566, 2019
4252019
Machine learning in computer-aided synthesis planning
CW Coley, WH Green, KF Jensen
Accounts of chemical research 51 (5), 1281-1289, 2018
3972018
Convolutional embedding of attributed molecular graphs for physical property prediction
CW Coley, R Barzilay, WH Green, TS Jaakkola, KF Jensen
Journal of chemical information and modeling 57 (8), 1757-1772, 2017
3142017
Predicting organic reaction outcomes with weisfeiler-lehman network
W Jin, C Coley, R Barzilay, T Jaakkola
Advances in neural information processing systems 30, 2017
2012017
Computer-assisted retrosynthesis based on molecular similarity
CW Coley, L Rogers, WH Green, KF Jensen
ACS central science 3 (12), 1237-1245, 2017
1982017
Using machine learning to predict suitable conditions for organic reactions
H Gao, TJ Struble, CW Coley, Y Wang, WH Green, KF Jensen
ACS central science 4 (11), 1465-1476, 2018
1932018
Autonomous discovery in the chemical sciences part I: Progress
CW Coley, NS Eyke, KF Jensen
arXiv preprint arXiv:2003.13754, 2020
1692020
SCScore: synthetic complexity learned from a reaction corpus
CW Coley, L Rogers, WH Green, KF Jensen
Journal of chemical information and modeling 58 (2), 252-261, 2018
1442018
The synthesizability of molecules proposed by generative models
W Gao, CW Coley
Journal of chemical information and modeling 60 (12), 5714-5723, 2020
1352020
Autonomous discovery in the chemical sciences part II: Outlook
CW Coley, NS Eyke, KF Jensen
Angewandte Chemie International Edition, 2019
1322019
Current and future roles of artificial intelligence in medicinal chemistry synthesis
TJ Struble, JC Alvarez, SP Brown, M Chytil, J Cisar, RL DesJarlais, ...
Journal of medicinal chemistry 63 (16), 8667-8682, 2020
1022020
Automated microfluidic platform for systematic studies of colloidal perovskite nanocrystals: towards continuous nano-manufacturing
RW Epps, KC Felton, CW Coley, M Abolhasani
Lab on a Chip 17 (23), 4040-4047, 2017
1022017
Learning retrosynthetic planning through simulated experience
JS Schreck, CW Coley, KJM Bishop
ACS central science 5 (6), 970-981, 2019
1002019
Uncertainty quantification using neural networks for molecular property prediction
L Hirschfeld, K Swanson, K Yang, R Barzilay, CW Coley
Journal of Chemical Information and Modeling 60 (8), 3770-3780, 2020
992020
Retrosynthesis prediction with conditional graph logic network
H Dai, C Li, C Coley, B Dai, L Song
Advances in Neural Information Processing Systems 32, 2019
962019
RDChiral: An RDKit wrapper for handling stereochemistry in retrosynthetic template extraction and application
CW Coley, WH Green, KF Jensen
Journal of chemical information and modeling 59 (6), 2529-2537, 2019
922019
BigSMILES: a structurally-based line notation for describing macromolecules
TS Lin, CW Coley, H Mochigase, HK Beech, W Wang, Z Wang, E Woods, ...
ACS central science 5 (9), 1523-1531, 2019
912019
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