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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

1,158

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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

1,345

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Theoretical and Computational Chemistry

Working Paper

Machine learning force field ranking of candidate solid electrolyte interphase structures in Li-ion batteries

James Stevenson, Garvit Agarwal, Leif Jacobson

Version 1 posted 07 December 2023

418

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1

Citations

Organic Chemistry

Working Paper

A Robust Crystal Structure Prediction Method to Support Small Molecule Drug Development with Large Scale Validation and Prospective Studies

Dong Zhou, Imanuel Bier, Biswajit Santra, Leif Jacobson, Chuanjie Wu, Adiran Suarez, Barbara Almaguer, Haoyu Yu, Robert Abel, Richard Friesner, Lingle Wang

Version 3 posted 06 January 2025

1,900

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Theoretical and Computational Chemistry

Working Paper

Accurate quantum chemical reaction energies for lithium-mediated electrolyte decomposition and evaluation of density functional approximations

Sibali Debnath, Verena A. Neufeld, Leif D. Jacobson, Benjamin Rudshteyn, John L. Weber, Timothy C. Berkelbach, Richard A. Friesner

Version 2 posted 14 August 2023

606

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Physical Chemistry

Working Paper

Transferable Neural Network Potential Energy Surfaces for Closed-Shell Organic Molecules: Extension to Ions

Leif Jacobson, James Stevenson, Farhad Ramezanghorbani, Delaram Ghoreishi, Karl Leswing, Ed Harder, Robert Abel

Version 3 posted 21 February 2022

1,946

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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

1,192

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1

Citations

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

807

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4

Citations

Materials Chemistry

Working Paper

Insights into Electrolyte Reactivity at the Li Metal Surface from Density Functional Theory

Garvit Agarwal, Casey N. Brock, Rishabh D. Guha, Karun K. Rao, James M. Stevenson, Subodh C. Tiwari, Alexandr Fonari, Leif D. Jacobson, H. Shaun Kwak, Mathew D. Halls

Version 1 posted 20 March 2025

116

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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

249

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10 results in Leif Jacobson in Authors: Leif Jacobson

Development of Scalable and Generalizable Machine Learned Force Field for Polymers

High-dimensional neural network potential for liquid electrolyte simulations

Machine learning force field ranking of candidate solid electrolyte interphase structures in Li-ion batteries

A Robust Crystal Structure Prediction Method to Support Small Molecule Drug Development with Large Scale Validation and Prospective Studies

Accurate quantum chemical reaction energies for lithium-mediated electrolyte decomposition and evaluation of density functional approximations

Transferable Neural Network Potential Energy Surfaces for Closed-Shell Organic Molecules: Extension to Ions

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

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

Insights into Electrolyte Reactivity at the Li Metal Surface from Density Functional Theory

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

10 results in Authors: Leif Jacobson