MoleculeNet: a benchmark for molecular machine learning Z Wu, B Ramsundar, EN Feinberg, J Gomes, C Geniesse, AS Pappu, ... Chemical science 9 (2), 513-530, 2018 | 2407 | 2018 |
Efficient exploration of chemical space with docking and deep learning Y Yang, K Yao, MP Repasky, K Leswing, R Abel, BK Shoichet, SV Jerome Journal of Chemical Theory and Computation 17 (11), 7106-7119, 2021 | 114 | 2021 |
Deep Learning for the Life Sciences: Applying Deep Learning to Genomics, Microscopy B Ramsundar, P Eastman, P Walters, V Pande, K Leswing, Z Wu Drug Discovery, and More 1, 2019 | 111 | 2019 |
Reaction-based enumeration, active learning, and free energy calculations to rapidly explore synthetically tractable chemical space and optimize potency of cyclin-dependent … KD Konze, PH Bos, MK Dahlgren, K Leswing, I Tubert-Brohman, ... Journal of chemical information and modeling 59 (9), 3782-3793, 2019 | 104 | 2019 |
Combining cloud-based free-energy calculations, synthetically aware enumerations, and goal-directed generative machine learning for rapid large-scale chemical exploration and … P Ghanakota, PH Bos, KD Konze, J Staker, G Marques, K Marshall, ... Journal of Chemical Information and Modeling 60 (9), 4311-4325, 2020 | 36 | 2020 |
Transferable neural network potential energy surfaces for closed-shell organic molecules: Extension to ions LD Jacobson, JM Stevenson, F Ramezanghorbani, D Ghoreishi, ... Journal of Chemical Theory and Computation 18 (4), 2354-2366, 2022 | 34 | 2022 |
High-dimensional neural network potential for liquid electrolyte simulations S Dajnowicz, G Agarwal, JM Stevenson, LD Jacobson, ... The Journal of Physical Chemistry B 126 (33), 6271-6280, 2022 | 29 | 2022 |
Design of organic electronic materials with a goal-directed generative model powered by deep neural networks and high-throughput molecular simulations HS Kwak, Y An, DJ Giesen, TF Hughes, CT Brown, K Leswing, ... Frontiers in Chemistry 9, 800370, 2022 | 22 | 2022 |
Epik: pKa and Protonation State Prediction through Machine Learning RC Johnston, K Yao, Z Kaplan, M Chelliah, K Leswing, S Seekins, ... Journal of chemical theory and computation 19 (8), 2380-2388, 2023 | 21 | 2023 |
MoleculeNet: a benchmark for molecular machine learning. Chem Sci 9: 513–530 Z Wu, B Ramsundar, EN Feinberg, J Gomes, C Geniesse, AS Pappu, ... | 19 | 2018 |
De Novo Design of Molecules with Low Hole Reorganization Energy Based on a Quarter-Million Molecule DFT Screen G Marques, K Leswing, T Robertson, D Giesen, MD Halls, A Goldberg, ... The Journal of Physical Chemistry A 125 (33), 7331-7343, 2021 | 17 | 2021 |
Schr\" odinger-ANI: An Eight-Element Neural Network Interaction Potential with Greatly Expanded Coverage of Druglike Chemical Space JM Stevenson, LD Jacobson, Y Zhao, C Wu, J Maple, K Leswing, ... arXiv preprint arXiv:1912.05079, 2019 | 13 | 2019 |
Impacting drug discovery projects with large-scale enumerations, machine learning strategies, and free-energy predictions JL Knight, K Leswing, PH Bos, L Wang Free Energy Methods in Drug Discovery: Current State and Future Directions …, 2021 | 8 | 2021 |
Leveraging multitask learning to improve the transferability of machine learned force fields L Jacobson, J Stevenson, F Ramezanghorbani, S Dajnowicz, K Leswing | 5 | 2023 |
Development of scalable and generalizable machine learned force field for polymers S Mohanty, J Stevenson, AR Browning, L Jacobson, K Leswing, MD Halls, ... Scientific Reports 13 (1), 17251, 2023 | 4 | 2023 |
De Novo Design of Molecules with Low Hole Reorganization Energy Based on a Quarter-Million Molecule DFT Screen: Part 2 J Staker, K Marshall, K Leswing, T Robertson, MD Halls, A Goldberg, ... The Journal of Physical Chemistry A 126 (34), 5837-5852, 2022 | 4 | 2022 |
FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols Using Active Learning C de Oliveira, K Leswing, S Feng, R Kanters, R Abel, S Bhat Journal of Chemical Information and Modeling 63 (17), 5592-5603, 2023 | 2 | 2023 |
Insights into Electrolyte Reactivity and Solid Electrolyte Interphase Formation at the Li Metal Anode Surface from DFT Simulations G Agarwal, CN Brock, KK Rao, A Fonari, S Tiwari, JL Gavartin, HS Kwak, ... Electrochemical Society Meeting Abstracts 243, 2889-2889, 2023 | | 2023 |
Discovery of potent hits and solving ADME challenges with free energy perturbation and deep learning S Mondal, J Greenwood, S Feng, P Ghanakota, S Rafi, B Kim, Y Deng, ... ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | | 2019 |
Many possible roles of deep learning in drug discovery: Separating truth from hype R Abel, K Leswing, K Marshall, J Staker, C McQuaw, S Jerome, S Mondal, ... ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019 | | 2019 |