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Paul M. Zimmerman
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2020 – today
- 2024
- [i4]Bikash Kanungo, Jeffrey Hatch, Paul M. Zimmerman, Vikram Gavini:
Learning local and semi-local density functionals from exact exchange-correlation potentials and energies. CoRR abs/2409.06498 (2024) - 2023
- [j10]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): 3659-3668 (2023) - [c4]Sambit Das
Large-Scale Materials Modeling at Quantum Accuracy: Ab Initio Simulations of Quasicrystals and Interacting Extended Defects in Metallic Alloys. SC 2023: 1:1-1:12 - [i3]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 abs/2307.10675 (2023) - 2022
- [j9]Duy-Khoi Dang
The numerical evaluation of Slater integrals on graphics processing units. J. Comput. Chem. 43(25): 1680-1689 (2022) - [j8]Runxuan Jiang
Conformer-RL: A deep reinforcement learning library for conformer generation. J. Comput. Chem. 43(27): 1880-1886 (2022) - [c3]Ziping Xu, Eunjae Shim, Ambuj Tewari, Paul M. Zimmerman:
Adaptive Sampling for Discovery. NeurIPS 2022 - [i2]Ziping Xu, Eunjae Shim, Ambuj Tewari, Paul M. Zimmerman:
Adaptive Learning for Discovery. CoRR abs/2205.14829 (2022) - 2020
- [j7]Joshua Kammeraad
What Does the Machine Learn? Knowledge Representations of Chemical Reactivity. J. Chem. Inf. Model. 60(3): 1290-1301 (2020) - [c2]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 - [i1]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 abs/2006.07078 (2020)
2010 – 2019
- 2019
- [j6]Eric Walker
Learning To Predict Reaction Conditions: Relationships between Solvent, Molecular Structure, and Catalyst. J. Chem. Inf. Model. 59(9): 3645-3654 (2019) - 2018
- [j5]Maxwell W. Li
Stepwise basis set selection. J. Comput. Chem. 39(26): 2153-2162 (2018) - [j4]Shao-Yu Lu
Virtual Screening of Hole Transport, Electron Transport, and Host Layers for Effective OLED Design. J. Chem. Inf. Model. 58(12): 2440-2449 (2018) - [c1]Jack Goetz, Ambuj Tewari, Paul M. Zimmerman:
Active Learning for Non-Parametric Regression Using Purely Random Trees. NeurIPS 2018: 2542-2551 - 2017
- [j3]Mina Jafari
Reliable and efficient reaction path and transition state finding for surface reactions with the growing string method. J. Comput. Chem. 38(10): 645-658 (2017) - 2015
- [j2]Paul M. Zimmerman:
Single-ended transition state finding with the growing string method. J. Comput. Chem. 36(9): 601-611 (2015) - 2013
- [j1]Paul M. Zimmerman:
Automated discovery of chemically reasonable elementary reaction steps. J. Comput. Chem. 34(16): 1385-1392 (2013)
Coauthor Index
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