MLAMD Center AI/ML + exascale computing

Publications

Software papers, preprints, and manuscript pipeline

Publications and manuscript outputs that connect workflow development to magnetic and functional materials applications.

Outputs

Publications and outputs

Software paper

exa-AMD: A scalable workflow for accelerating AI-assisted materials discovery and design

Journal of Open Source Software, 2025. Establishes the exa-AMD workflow architecture, modular discovery stages, and community software release.

Read the JOSS paper

Preprint

exaPD: a highly parallelizable workflow for multi-element phase-diagram construction

arXiv, 2025. Introduces the exa-PD workflow for phase-diagram prediction through massively parallel free-energy and molecular-dynamics calculations.

Read the preprint

Manuscript pipeline

Application papers in magnetic and functional materials

Ongoing work includes Y-Mn-B and Y-Mn-Fe-B discovery, R-Mn-B extensions, AGA+MLIP demonstrations, and beyond-ternary magnetic-material searches.

View planned deliverables
Five-stage exa-AMD workflow from structure generation to post-processing
exa-AMD workflow: structure generation, ML screening, selection, first-principles calculations, and post-processing.
Neural network potential schematic for molecular dynamics simulations
Neural network potentials enable exa-PD to extend atomistic simulation length and time scales.