Automated discovery of a robust interatomic potential for aluminum. - Justin S. Smith; Benjamin T. Nebgen; Nithin Mathew; Jie Chen; Nicholas Lubbers; Leonid Burakovsky; Sergei Tretiak; Hai Ah Nam; Timothy C. Germann; Saryu Fensin; Kipton Barros (CoRR, 2020)

Downfolding the Molecular Hamiltonian Matrix using Quantum Community Detection. - Susan M. Mniszewski; Pavel A. Dub; Sergei Tretiak; Petr M. Anisimov; Yu Zhang 010; Christian F. A. Negre (CoRR, 2020)

Molecular Dynamics on Quantum Annealers. - Igor Gayday; Dmitri Babikov; Alexander Teplukhin; Brian K. Kendrick; Susan M. Mniszewski; Yu Zhang 010; Sergei Tretiak; Pavel A. Dub (CoRR, 2021)

Modeling excited-state molecular dynamics beyond the Born-Oppenheimer regime. - Tammie R. Nelson; Sebastian Fernandez Alberti; Sergei Tretiak (Nat. Comput. Sci., 2022)

Uncertainty-driven dynamics for active learning of interatomic potentials. - Maksim Kulichenko; Kipton Barros; Nicholas Lubbers; Ying Wai Li; Richard A. Messerly; Sergei Tretiak; Justin S. Smith; Benjamin T. Nebgen (Nat. Comput. Sci., 2023)

Tuning Electronic Relaxation of Nanorings Through Their Interlocking. - Laura Alfonso-Hernandez; Victor M. Freixas; Tammie Gibson; Sergei Tretiak; Sebastian Fernandez Alberti (J. Comput. Chem., 2025)

SA-GAT-SR: Self-Adaptable Graph Attention Networks with Symbolic Regression for high-fidelity material property prediction. - Junchi Liu; Ying Tang; Sergei Tretiak; Wenhui Duan; Liujiang Zhou (CoRR, 2025)

Deep Generative Learning of Magnetic Frustration in Artificial Spin Ice from Magnetic Force Microscopy Images. - Arnab Neogi; Suryakant Mishra; Prasad P. Iyer; Tzu-Ming Lu; Ezra Bussmann; Sergei Tretiak; Andrew Crandall Jones; Jian-Xin Zhu (CoRR, 2025)