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Theoretical and Computational Chemistry

Working Paper

Efficient Exploration of Chemical Space with Docking and Deep-Learning

Ying Yang, Kun Yao, Matthew P. Repasky, Karl Leswing, Robert Abel, Brian Shoichet, Steven Jerome

Version 1 posted 04 March 2021

5,028

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2

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Materials Science

Working Paper

High-dimensional neural network potential for liquid electrolyte simulations

Steven Dajnowicz, Garvit Agarwal, James Stevenson, Leif Jacobson, Farhad Ramezanghorbani, Karl Leswing, Richard Friesner, Mathew Halls, Robert Abel

Version 1 posted 19 May 2022

1,296

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Materials Science

Working Paper

Leveraging High-throughput Molecular Simulations and Machine Learning for the Design of Chemical Mixtures

Alex K. Chew, Mohammad Atif Faiz Afzal, Zach Kaplan, Eric M. Collins, Suraj Gattani, Mayank Misra, Anand Chandrasekaran, Karl Leswing, Mathew D. Halls

Version 4 posted 08 January 2025

1,714

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Materials Science

Working Paper

Large-scale Atomistic Simulations of Lithium Diffusion in a Graphite Anode with a Machine Learning Force Field

Jianli Cheng, James Stevenson, Garvit Agarwal, John Weber, Leif Jacobson, Karl Leswing

Version 1 posted 08 January 2025

203

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Materials Science

Working Paper

Leveraging Multitask Learning to Improve the Transferability of Machine Learned Force Fields

Leif Jacobson, James Stevenson, Farhad Ramezanghorbani, Steven Dajnowicz, Karl Leswing

Version 1 posted 27 September 2023

775

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3

Citations

Theoretical and Computational Chemistry

Working Paper

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 Konze, Pieter Bos, Markus Dahlgren, Karl Leswing, Ivan Tubert-Brohman, Andrea Bortolato, Braxton Robbason, Robert Abel, Sathesh Bhat

Version 3 posted 18 March 2019

3,164

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Theoretical and Computational Chemistry

Working Paper

Schrodinger-ANI: An Eight-Element Neural Network Interaction Potential with Greatly Expanded Coverage of Druglike Chemical Space

James Stevenson, Leif D. Jacobson, Yutong Zhao, Chuanjie Wu, Jon Maple, Karl Leswing, Edward Harder, Robert Abel

Version 1 posted 12 December 2019

1,178

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1

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Theoretical and Computational Chemistry

Working Paper

Combining Cloud-Based Free Energy Calculations, Synthetically Aware Enumerations and Goal-Directed Generative Machine Learning for Rapid Large-Scale Chemical Exploration and Optimization

Phani Ghanakota, Pieter Bos, Kyle Konze, Joshua Staker, Gabriel Marques, Kyle Marshall, Karl Leswing, Robert Abel, SATHESH BHAT

Version 1 posted 10 February 2020

2,012

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Theoretical and Computational Chemistry

Working Paper

Epik: pKa and Protonation State Prediction through Machine Learning

Ryne C. Johnston, Kun Yao, Zachary Kaplan, Monica Chelliah, Karl Leswing, Sean Seekins, Shawn Watts, David Calkins, Jackson Chief Elk, Steven V. Jerome, Matthew P. Repasky, John C. Shelley

Version 3 posted 27 March 2023

2,929

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Materials Science

Working Paper

Development of Scalable and Generalizable Machine Learned Force Field for Polymers

Shaswat Mohanty, James Stevenson, Andrea Browning, Leif Jacobson, Karl Leswing, Mathew Halls, Mohammad Atif Faiz Afzal

Version 2 posted 07 September 2023

1,135

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12 results in Karl Leswing in Authors: Karl Leswing

Efficient Exploration of Chemical Space with Docking and Deep-Learning

High-dimensional neural network potential for liquid electrolyte simulations

Leveraging High-throughput Molecular Simulations and Machine Learning for the Design of Chemical Mixtures

Large-scale Atomistic Simulations of Lithium Diffusion in a Graphite Anode with a Machine Learning Force Field

Leveraging Multitask Learning to Improve the Transferability of Machine Learned Force Fields

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

Schrodinger-ANI: An Eight-Element Neural Network Interaction Potential with Greatly Expanded Coverage of Druglike Chemical Space

Combining Cloud-Based Free Energy Calculations, Synthetically Aware Enumerations and Goal-Directed Generative Machine Learning for Rapid Large-Scale Chemical Exploration and Optimization

Epik: pKa and Protonation State Prediction through Machine Learning

Development of Scalable and Generalizable Machine Learned Force Field for Polymers

12 results in Authors: Karl Leswing