Paul M. Zimmerman

According to our database, Paul M. Zimmerman authored at least 17 papers between 2013 and 2024.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2024

Learning local and semi-local density functionals from exact exchange-correlation potentials and energies.

Bikash Kanungo, Jeffrey Hatch, Paul M. Zimmerman, Vikram Gavini

CoRR, 2024

2023

Machine Learning Strategies for Reaction Development: Toward the Low-Data Limit.

Eunjae Shim, Ambuj Tewari, Tim Cernak, Paul M. Zimmerman

J. Chem. Inf. Model., June, 2023

Massively parallel quantum chemistry: PFAS on over 1 million cloud vCPUs.

Alan E. Rask, Lee Huntington, SungYeon Kim, David Walker, Andrew Wildman, Rodrigo Wang, Nicole Hazel, Alan Judi, James T. Pegg, Punit K. Jha, Zara Mayimfor, Carl Dukatz, Hassan Naseri, Ilan Gleiser, Maxime R. Hugues, Paul M. Zimmerman, Arman Zaribafiyan, Rudi Plesch, Takeshi Yamazaki

CoRR, 2023

Large-Scale Materials Modeling at Quantum Accuracy: Ab Initio Simulations of Quasicrystals and Interacting Extended Defects in Metallic Alloys.

Sambit Das, Bikash Kanungo, Vishal Subramanian, Gourab Panigrahi, Phani Motamarri, David M. Rogers, Paul M. Zimmerman, Vikram Gavini

Proceedings of the International Conference for High Performance Computing, 2023

2022

Conformer-RL: A deep reinforcement learning library for conformer generation.

Runxuan Jiang, Tarun Gogineni, Joshua Kammeraad, Yifei He, Ambuj Tewari, Paul M. Zimmerman

J. Comput. Chem., 2022

The numerical evaluation of Slater integrals on graphics processing units.

Duy-Khoi Dang, Leighton Wilson, Paul M. Zimmerman

J. Comput. Chem., 2022

Adaptive Learning for Discovery.

Ziping Xu, Eunjae Shim, Ambuj Tewari, Paul M. Zimmerman

CoRR, 2022

Adaptive Sampling for Discovery.

Ziping Xu, Eunjae Shim, Ambuj Tewari, Paul M. Zimmerman

Proceedings of the Advances in Neural Information Processing Systems 35: Annual Conference on Neural Information Processing Systems 2022, 2022

2020

What Does the Machine Learn? Knowledge Representations of Chemical Reactivity.

Joshua Kammeraad, Jack Goetz, Eric Walker, Ambuj Tewari, Paul M. Zimmerman

J. Chem. Inf. Model., 2020

TorsionNet: A Reinforcement Learning Approach to Sequential Conformer Search.

Tarun Gogineni, Ziping Xu, Exequiel Punzalan, Runxuan Jiang, Joshua Kammeraad, Ambuj Tewari, Paul M. Zimmerman

Proceedings of the Advances in Neural Information Processing Systems 33: Annual Conference on Neural Information Processing Systems 2020, 2020

2019

Learning To Predict Reaction Conditions: Relationships between Solvent, Molecular Structure, and Catalyst.

Eric Walker, Joshua Kammeraad, Jonathan Goetz, Michael T. Robo, Ambuj Tewari, Paul M. Zimmerman

J. Chem. Inf. Model., 2019

2018

Virtual Screening of Hole Transport, Electron Transport, and Host Layers for Effective OLED Design.

Shao-Yu Lu, Sukrit Mukhopadhyay, Robert Froese, Paul M. Zimmerman

J. Chem. Inf. Model., 2018

Stepwise basis set selection.

Maxwell W. Li, Paul M. Zimmerman

J. Comput. Chem., 2018

Active Learning for Non-Parametric Regression Using Purely Random Trees.

Jack Goetz, Ambuj Tewari, Paul M. Zimmerman

Proceedings of the Advances in Neural Information Processing Systems 31: Annual Conference on Neural Information Processing Systems 2018, 2018

2017

Reliable and efficient reaction path and transition state finding for surface reactions with the growing string method.

Mina Jafari, Paul M. Zimmerman

J. Comput. Chem., 2017

2015

Single-ended transition state finding with the growing string method.

Paul M. Zimmerman

J. Comput. Chem., 2015

2013

Automated discovery of chemically reasonable elementary reaction steps.

Paul M. Zimmerman

J. Comput. Chem., 2013