Automated discovery of chemically reasonable elementary reaction steps. - Paul M. Zimmerman (J. Comput. Chem., 2013)

Single-ended transition state finding with the growing string method. - Paul M. Zimmerman (J. Comput. Chem., 2015)

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)

Active Learning for Non-Parametric Regression Using Purely Random Trees. - Jack Goetz; Ambuj Tewari; Paul M. Zimmerman (NeurIPS, 2018)

Stepwise basis set selection. - Maxwell W. Li; Paul M. Zimmerman (J. Comput. Chem., 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)

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)

TorsionNet: A Reinforcement Learning Approach to Sequential Conformer Search. - Tarun Gogineni; Ziping Xu; Exequiel Punzalan; Runxuan Jiang; Joshua Kammeraad; Ambuj Tewari; Paul M. Zimmerman (NeurIPS, 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)

Adaptive Sampling for Discovery. - Ziping Xu; Eunjae Shim; Ambuj Tewari; Paul M. Zimmerman (NeurIPS, 2022)

Adaptive Learning for Discovery. - Ziping Xu; Eunjae Shim; Ambuj Tewari; Paul M. Zimmerman (CoRR, 2022)

The numerical evaluation of Slater integrals on graphics processing units. - Duy-Khoi Dang; Leighton Wilson; Paul M. Zimmerman (J. Comput. Chem., 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)

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 001; Paul M. Zimmerman; Vikram Gavini (SC, 2023)

Massively parallel quantum chemistry: PFAS on over 1 million cloud vCPUs. - Alan E. Rask; Lee Huntington; SungYeon Kim; David Walker 006; Andrew Wildman; Rodrigo Wang; Nicole Hazel; Alan Judi; James T. Pegg; Punit K. Jha; Zara Mayimfor; Carl Dukatz; et al. (CoRR, 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., 2023)

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)

Examining the Impact of Local Constraint Violations on Energy Computations in DFT. - Vaibhav Khanna; Bikash Kanungo; Vikram Gavini; Ambuj Tewari; Paul M. Zimmerman (J. Comput. Chem., 2025)