Scalable training of trustworthy and energy-efficient predictive graph foundation models for atomistic materials modeling: a case study with HydraGNN Journal March, 2025
Combined molecular and spin dynamics simulation of BCC iron with vacancy defects Journal February, 2025
The divide expand consolidate scheme for unrestricted second order Møller–Plesset perturbation theory ground state energie... Journal January, 2025
Improving Bond Dissociations of Reactive Machine Learning Potentials through Physics-Constrained Data Augmentation Journal January, 2025
IRI Technology Landscape -- A survey of re-usable components and methodologies ORNL Report December, 2024
Empowering Scientific Innovation Through An Integrated Research Infrastructure: The Role of the Advanced Computing Ecosystem Conference Paper November, 2024
