Neural Network Simulations on Massively Parallel Computers: Applications in Chemical Physics. - Bobby G. Sumpter; Raymond E. Guenther; Christian Halloy; Coral Getino; Donald W. Noid (IWANN, 1993)

Neural Network-Graph Theory Approach to the Prediction of the Physical Properties of Organic Compounds. - Andrei A. Gakh; Elena G. Gakh; Bobby G. Sumpter; Donald W. Noid (J. Chem. Inf. Comput. Sci., 1994)

Treatment of multibody interactions in molecular simulations of systems with general bond networks. - Robert E. Tuzun; Donald W. Noid; Bobby G. Sumpter (J. Comput. Chem., 1997)

Computation of internal coordinates, derivatives, and gradient expressions: torsion and improper torsion. - Robert E. Tuzun; Donald W. Noid; Bobby G. Sumpter (J. Comput. Chem., 2000)

Large-Scale Normal Coordinate Analysis for Molecular Structures. - Chao Yang; Barry W. Peyton; Donald W. Noid; Bobby G. Sumpter; Robert E. Tuzun (SIAM J. Sci. Comput., 2001)

Large-Scale Normal Coordinate Analysis on Distributed Memory Parallel Systems. - Chao Yang 001; Padma Raghavan; Lloyd F. Arrowood; Donald W. Noid; Bobby G. Sumpter; Robert E. Tuzun (Int. J. High Perform. Comput. Appl., 2002)

A Toxicity Evaluation and Predictive System Based on Neural Networks and Wavelets. - Pamela L. Piotrowski; Bobby G. Sumpter; Heinrich V. Malling; John S. Wassom; Pinyi Lu; Robin A. Brothers; Gary A. Sega; Sheryl A. Martin; Morey Parang (J. Chem. Inf. Model., 2007)

Assessment of standard force field models against high-quality ab initio potential curves for prototypes of pi-pi, CH/pi, and SH/pi interactions. - C. David Sherrill; Bobby G. Sumpter; Mutasem O. Sinnokrot; Michael S. Marshall; Edward G. Hohenstein; Ross C. Walker; Ian R. Gould (J. Comput. Chem., 2009)

A Computational Workflow for Designing Silicon Donor Qubits. - Travis S. Humble; M. Nance Ericson; Jacek Jakowski; Jingsong Huang; Charles L. Britton Jr.; Franklin G. Curtis; Eugene F. Dumitrescu; Fahd A. Mohiyaddin; Bobby G. Sumpter (CoRR, 2016)

An automated analysis workflow for optimization of force-field parameters using neutron scattering data. - Vickie E. Lynch; Jose M. Borreguero; Debsindhu Bhowmik; Panchapakesan Ganesh; Bobby G. Sumpter; Thomas Proffen; Monojoy Goswami (J. Comput. Phys., 2017)

A fast scheme to calculate electronic couplings between P3HT polymer units using diabatic orbitals for charge transfer dynamics simulations. - Tao Yu 005; Florence Fabunmi; Jingsong Huang; Bobby G. Sumpter; Jacek Jakowski (J. Comput. Chem., 2019)

Ensemble learning and iterative training (ELIT) machine learning: applications towards uncertainty quantification and automated experiment in atom-resolved microscopy. - Ayana Ghosh; Bobby G. Sumpter; Ondrej Dyck; Sergei V. Kalinin; Maxim A. Ziatdinov (CoRR, 2021)

Automated and Autonomous Experiment in Electron and Scanning Probe Microscopy. - Sergei V. Kalinin; Maxim A. Ziatdinov; Jacob D. Hinkle; Stephen Jesse; Ayana Ghosh; Kyle P. Kelley; Andrew R. Lupini; Bobby G. Sumpter; Rama K. Vasudevan (CoRR, 2021)

Inverse design of two-dimensional materials with invertible neural networks. - Victor Fung; Jiaxin Zhang 005; Guoxiang Hu; Panchapakesan Ganesh; Bobby G. Sumpter (CoRR, 2021)

Abisko: Deep codesign of an architecture for spiking neural networks using novel neuromorphic materials. - Jeffrey S. Vetter; Prasanna Date; Farah Fahim; Shruti R. Kulkarni; Petro Maksymovych; A. Alec Talin; Marc González Tallada; Pruek Vanna-Iampikul; Aaron R. Young; David Brooks 001; Yu Cao 001; Gu-Yeon Wei; et al. (Int. J. High Perform. Comput. Appl., 2023)