| 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 | 459 | 2019 |
| 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 | 449 | 2017 |
| 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 | 362 | 2019 |
| 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 | 341 | 2019 |
| Machine learning in computer-aided synthesis planning CW Coley, WH Green, KF Jensen Accounts of chemical research 51 (5), 1281-1289, 2018 | 335 | 2018 |
| 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 | 274 | 2017 |
| Predicting organic reaction outcomes with weisfeiler-lehman network W Jin, C Coley, R Barzilay, T Jaakkola Advances in neural information processing systems 30, 2017 | 179 | 2017 |
| Computer-assisted retrosynthesis based on molecular similarity CW Coley, L Rogers, WH Green, KF Jensen ACS central science 3 (12), 1237-1245, 2017 | 170 | 2017 |
| 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 | 165 | 2018 |
| Autonomous discovery in the chemical sciences part I: Progress CW Coley, NS Eyke, KF Jensen arXiv preprint arXiv:2003.13754, 2020 | 134 | 2020 |
| 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 | 124 | 2018 |
| The synthesizability of molecules proposed by generative models W Gao, CW Coley Journal of chemical information and modeling 60 (12), 5714-5723, 2020 | 111 | 2020 |
| Autonomous discovery in the chemical sciences part II: Outlook CW Coley, NS Eyke, KF Jensen Angewandte Chemie International Edition, 2019 | 107 | 2019 |
| Learning retrosynthetic planning through simulated experience JS Schreck, CW Coley, KJM Bishop ACS central science 5 (6), 970-981, 2019 | 89 | 2019 |
| 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 | 87 | 2017 |
| 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 | 85 | 2020 |
| Photoredox iridium–nickel dual-catalyzed decarboxylative arylation cross-coupling: from batch to continuous flow via self-optimizing segmented flow reactor HW Hsieh, CW Coley, LM Baumgartner, KF Jensen, RI Robinson Organic process research & development 22 (4), 542-550, 2018 | 77 | 2018 |
| 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 | 74 | 2019 |
| 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 | 71 | 2020 |
| 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 | 68 | 2019 |
Klavs F.JensenChemical Engineering, MITVerified email at mit.edu
