Concepedia

Karl Leswing

KL

Statistics

Publications

20

Citations

4.3K

H-Index

15

Active since

2017

Affiliations

Schrodinger (United States)(Current)

Panasonic (Japan)

University of California, San Francisco

Karl Leswing is an author at Schrodinger (United States) specializing in computational chemistry, chemical space exploration, and chemistry.

Publications per year

2017–2025

20

Publications

20

MoleculeNet: a benchmark for molecular machine learning

Zhenqin Wu, Bharath Ramsundar, Evan N. Feinberg et al. · Chemical Science · 2017 · 2.9K citations · Full text

, , +14

Efficient Exploration of Chemical Space with Docking and Deep Learning

Yang Ying, Kun Yao, Matthew P. Repasky et al. · Journal of Chemical Theory and Computation · 2021 · 407 citations

, , +17

Epik: p <i>K</i> <sub>a</sub> and Protonation State Prediction through Machine Learning

Ryne C. Johnston, Kun Yao, Zachary Kaplan et al. · Journal of Chemical Theory and Computation · 2023 · 318 citations

, , +17

Reaction-Based Enumeration, Active Learning, and Free Energy Calculations To Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin-Dependent Kinase 2 Inhibitors

Kyle D. Konze, Pieter H. Bos, Markus K. Dahlgren et al. · Journal of Chemical Information and Modeling · 2019 · 143 citations · Full text

, , +17

High-Dimensional Neural Network Potential for Liquid Electrolyte Simulations

Steven Dajnowicz, Garvit Agarwal, James Stevenson et al. · The Journal of Physical Chemistry B · 2022 · 91 citations

, , +17

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