Evaluating the feasibility of using memory content similarity to improve system resilience. - Scott Levy; Patrick G. Bridges; Kurt B. Ferreira; Aidan P. Thompson; Christian R. Trott (ROSS@ICS, 2013)

SNAP: Strong Scaling High Fidelity Molecular Dynamics Simulations on Leadership-Class Computing Platforms. - Christian R. Trott; Simon D. Hammond; Aidan P. Thompson (ISC, 2014)

A study of the viability of exploiting memory content similarity to improve resilience to memory errors. - Scott Levy; Kurt B. Ferreira; Patrick G. Bridges; Aidan P. Thompson; Christian R. Trott (Int. J. High Perform. Comput. Appl., 2015)

Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials. - Aidan P. Thompson; Laura P. Swiler; Christian R. Trott; S. M. Foiles; Garritt J. Tucker (J. Comput. Phys., 2015)

Massively parallel symplectic algorithm for coupled magnetic spin dynamics and molecular dynamics. - Julien Tranchida; Steven J. Plimpton; Pascal Thibaudeau; Aidan P. Thompson (J. Comput. Phys., 2018)

Multi-fidelity machine-learning with uncertainty quantification and Bayesian optimization for materials design: Application to ternary random alloys. - Anh Tran; Julien Tranchida; Tim Wildey; Aidan P. Thompson (CoRR, 2020)

Accelerating Finite-temperature Kohn-Sham Density Functional Theory with Deep Neural Networks. - J. Austin Ellis; Attila Cangi; Normand A. Modine; J. Adam Stephens; Aidan P. Thompson; Sivasankaran Rajamanickam (CoRR, 2020)

Rapid Exploration of Optimization Strategies on Advanced Architectures using TestSNAP and LAMMPS. - Rahulkumar Gayatri; Stan G. Moore; Evan Weinberg; Nicholas Lubbers; Sarah Anderson; Jack Deslippe; Danny Perez; Aidan P. Thompson (CoRR, 2020)

Billion atom molecular dynamics simulations of carbon at extreme conditions and experimental time and length scales. - Kien Nguyen-Cong; Jonathan T. Willman; Stan G. Moore; Anatoly B. Belonoshko; Rahulkumar Gayatri; Evan Weinberg; Mitchell A. Wood; Aidan P. Thompson; Ivan I. Oleynik (SC, 2021)

LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. - Aidan P. Thompson; Hasan Metin Aktulga; Richard Berger; Dan S. Bolintineanu; W. Michael Brown; Paul S. Crozier; Pieter J. in 't Veld; Axel Kohlmeyer; Stan G. Moore; Trung Dac Nguyen; Ray Shan; Mark J. Stevens; et al. (Comput. Phys. Commun., 2022)

Scripts and Models for "Predicting electronic structures at any length scale with machine learning". - Lenz Fiedler; Steve Schmerler; Normand A. Modine; Dayton J. Vogel; Gabriel A. Popoola; Aidan P. Thompson; Sivasankaran Rajamanickam; Attila Cangi (RODARE, 2022)

FitSNAP: Atomistic machine learning with LAMMPS. - Andrew Rohskopf; C. Sievers; Nicholas Lubbers; Mary Alice Cusentnio; James Goff; Jan Janssen; Megan McCarthy; David Montes Oca de Zapiain; Svetoslav Nikolov; Khachik Sargsyan; Dionysios Sema; Ember Sikorski; et al. (J. Open Source Softw., 2023)

Computation of the thermal elastic constants for arbitrary manybody potentials in LAMMPS using the stress-fluctuation formalism. - Germain Clavier; Aidan P. Thompson (Comput. Phys. Commun., 2023)

Breaking the Molecular Dynamics Timescale Barrier Using a Wafer-Scale System. - Kylee Santos; Stan G. Moore; Tomas Oppelstrup; Amirali Sharifian; Ilya Sharapov; Aidan P. Thompson; Delyan Z. Kalchev; Danny Perez; Robert Schreiber; Scott Pakin; Edgar A. Leon; James H. Laros III; et al. (SC, 2024)

Breaking the mold: overcoming the time constraints of molecular dynamics on general-purpose hardware. - Danny Perez; Aidan P. Thompson; Stan G. Moore; Tomas Oppelstrup; Ilya Sharapov; Kylee Santos; Amirali Sharifian; Delyan Z. Kalchev; Robert Schreiber; Scott Pakin; Edgar A. Leon; James H. Laros III; et al. (CoRR, 2024)

Permutation-adapted complete and independent basis for atomic cluster expansion descriptors. - James Goff; C. Sievers; Mitchell A. Wood; Aidan P. Thompson (J. Comput. Phys., 2024)

Materials Learning Algorithms (MALA): Scalable machine learning for electronic structure calculations in large-scale atomistic simulations. - Attila Cangi; Lenz Fiedler; Bartosz Brzoza; Karan Shah 001; Timothy J. Callow; Daniel Kotik; Steve Schmerler; Matthew C. Barry; James M. Goff; Andrew Rohskopf; Dayton J. Vogel; Normand A. Modine; et al. (Comput. Phys. Commun., 2025)