Paul M. Zimmerman

19 papers A* 3A 1Journal 15

Year	Rank	Type	Title / Venue / Authors
2025	J	`jnl`	Examining the Impact of Local Constraint Violations on Energy Computations in DFT. J. Comput. Chem. Vaibhav Khanna, Bikash Kanungo, Vikram Gavini, Ambuj Tewari, Paul M. Zimmerman
2024	J	`jnl`	Learning local and semi-local density functionals from exact exchange-correlation potentials and energies. CoRR Bikash Kanungo, Jeffrey Hatch, Paul M. Zimmerman, Vikram Gavini
2023	A	`conf`	Large-Scale Materials Modeling at Quantum Accuracy: Ab Initio Simulations of Quasicrystals and Interacting Extended Defects in Metallic Alloys. SC Sambit Das, Bikash Kanungo, Vishal Subramanian, Gourab Panigrahi, Phani Motamarri, David M. Rogers, Paul M. Zimmerman, Vikram Gavini
2023	J	`jnl`	Machine Learning Strategies for Reaction Development: Toward the Low-Data Limit. J. Chem. Inf. Model. Eunjae Shim, Ambuj Tewari, Tim Cernak, Paul M. Zimmerman
2023	J	`jnl`	Massively parallel quantum chemistry: PFAS on over 1 million cloud vCPUs. CoRR 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
2022	J	`jnl`	Adaptive Learning for Discovery. CoRR Ziping Xu, Eunjae Shim, Ambuj Tewari, Paul M. Zimmerman
2022	A*	`conf`	Adaptive Sampling for Discovery. NeurIPS Ziping Xu, Eunjae Shim, Ambuj Tewari, Paul M. Zimmerman
2022	J	`jnl`	Conformer-RL: A deep reinforcement learning library for conformer generation. J. Comput. Chem. Runxuan Jiang, Tarun Gogineni, Joshua Kammeraad, Yifei He, Ambuj Tewari, Paul M. Zimmerman
2022	J	`jnl`	The numerical evaluation of Slater integrals on graphics processing units. J. Comput. Chem. Duy-Khoi Dang, Leighton Wilson, Paul M. Zimmerman
2020	A*	`conf`	TorsionNet: A Reinforcement Learning Approach to Sequential Conformer Search. NeurIPS Tarun Gogineni, Ziping Xu, Exequiel Punzalan, Runxuan Jiang, Joshua Kammeraad, Ambuj Tewari, Paul M. Zimmerman
2020	J	`jnl`	TorsionNet: A Reinforcement Learning Approach to Sequential Conformer Search. CoRR Tarun Gogineni, Ziping Xu, Exequiel Punzalan, Runxuan Jiang, Joshua Kammeraad, Ambuj Tewari, Paul M. Zimmerman
2020	J	`jnl`	What Does the Machine Learn? Knowledge Representations of Chemical Reactivity. J. Chem. Inf. Model. Joshua Kammeraad, Jack Goetz, Eric Walker, Ambuj Tewari, Paul M. Zimmerman
2019	J	`jnl`	Learning To Predict Reaction Conditions: Relationships between Solvent, Molecular Structure, and Catalyst. J. Chem. Inf. Model. Eric Walker, Joshua Kammeraad, Jonathan Goetz, Michael T. Robo, Ambuj Tewari, Paul M. Zimmerman
2018	A*	`conf`	Active Learning for Non-Parametric Regression Using Purely Random Trees. NeurIPS Jack Goetz, Ambuj Tewari, Paul M. Zimmerman
2018	J	`jnl`	Stepwise basis set selection. J. Comput. Chem. Maxwell W. Li, Paul M. Zimmerman
2018	J	`jnl`	Virtual Screening of Hole Transport, Electron Transport, and Host Layers for Effective OLED Design. J. Chem. Inf. Model. Shao-Yu Lu, Sukrit Mukhopadhyay, Robert Froese, Paul M. Zimmerman
2017	J	`jnl`	Reliable and efficient reaction path and transition state finding for surface reactions with the growing string method. J. Comput. Chem. Mina Jafari, Paul M. Zimmerman
2015	J	`jnl`	Single-ended transition state finding with the growing string method. J. Comput. Chem. Paul M. Zimmerman
2013	J	`jnl`	Automated discovery of chemically reasonable elementary reaction steps. J. Comput. Chem. Paul M. Zimmerman