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Karl Leswing
Karl Leswing
Verified email at schrodinger.com - Homepage
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Cited by
Year
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
23122018
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
1052021
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
1022019
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
1002019
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
332020
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
322022
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
272022
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
192022
MoleculeNet: a benchmark for molecular machine learning. Chem Sci 9: 513–530
Z Wu, B Ramsundar, EN Feinberg, J Gomes, C Geniesse, AS Pappu, ...
192018
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
162023
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
152021
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
132019
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
62021
Leveraging multitask learning to improve the transferability of machine learned force fields
L Jacobson, J Stevenson, F Ramezanghorbani, S Dajnowicz, K Leswing
42023
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
22023
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
22022
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
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
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
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