Paul M. Zimmerman

Publication Activity (10 Years)

Years Active: 2013-2023
Publications (10 Years): 15

Top Topics

Adaptive Sampling

Processing Units

Reinforcement Learning

Top Venues

J. Comput. Chem.

J. Chem. Inf. Model.

Publications

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
Massively parallel quantum chemistry: PFAS on over 1 million cloud vCPUs. CoRR (2023)
Eunjae Shim, Ambuj Tewari, Tim Cernak, Paul M. Zimmerman
Machine Learning Strategies for Reaction Development: Toward the Low-Data Limit. J. Chem. Inf. Model. 63 (12) (2023)
Ziping Xu, Eunjae Shim, Ambuj Tewari, Paul M. Zimmerman
Adaptive Sampling for Discovery. NeurIPS (2022)
Duy-Khoi Dang, Leighton Wilson, Paul M. Zimmerman
The numerical evaluation of Slater integrals on graphics processing units. J. Comput. Chem. 43 (25) (2022)
Ziping Xu, Eunjae Shim, Ambuj Tewari, Paul M. Zimmerman
Adaptive Learning for Discovery. CoRR (2022)
Runxuan Jiang, Tarun Gogineni, Joshua Kammeraad, Yifei He, Ambuj Tewari, Paul M. Zimmerman
Conformer-RL: A deep reinforcement learning library for conformer generation. J. Comput. Chem. 43 (27) (2022)
Tarun Gogineni, Ziping Xu, Exequiel Punzalan, Runxuan Jiang, Joshua Kammeraad, Ambuj Tewari, Paul M. Zimmerman
TorsionNet: A Reinforcement Learning Approach to Sequential Conformer Search. NeurIPS (2020)
Tarun Gogineni, Ziping Xu, Exequiel Punzalan, Runxuan Jiang, Joshua Kammeraad, Ambuj Tewari, Paul M. Zimmerman
TorsionNet: A Reinforcement Learning Approach to Sequential Conformer Search. CoRR (2020)
Joshua Kammeraad, Jack Goetz, Eric Walker, Ambuj Tewari, Paul M. Zimmerman
What Does the Machine Learn? Knowledge Representations of Chemical Reactivity. J. Chem. Inf. Model. 60 (3) (2020)
Eric Walker, Joshua Kammeraad, Jonathan Goetz, Michael T. Robo, Ambuj Tewari, Paul M. Zimmerman
Learning To Predict Reaction Conditions: Relationships between Solvent, Molecular Structure, and Catalyst. J. Chem. Inf. Model. 59 (9) (2019)
Shao-Yu Lu, Sukrit Mukhopadhyay, Robert Froese, Paul M. Zimmerman
Virtual Screening of Hole Transport, Electron Transport, and Host Layers for Effective OLED Design. J. Chem. Inf. Model. 58 (12) (2018)
Maxwell W. Li, Paul M. Zimmerman
Stepwise basis set selection. J. Comput. Chem. 39 (26) (2018)
Jack Goetz, Ambuj Tewari, Paul M. Zimmerman
Active Learning for Non-Parametric Regression Using Purely Random Trees. NeurIPS (2018)
Mina Jafari, Paul M. Zimmerman
Reliable and efficient reaction path and transition state finding for surface reactions with the growing string method. J. Comput. Chem. 38 (10) (2017)
Paul M. Zimmerman
Single-ended transition state finding with the growing string method. J. Comput. Chem. 36 (9) (2015)
Paul M. Zimmerman
Automated discovery of chemically reasonable elementary reaction steps. J. Comput. Chem. 34 (16) (2013)