Agentic workflow layer
A supervised AI controller will help choose scientific next steps and manage HPC execution decisions such as task batching, retries, queue monitoring, CPU/GPU allocation, and provenance tracking.
News and activities
Latest updates from the MLAMD Center
Recent research directions, meetings, publications, software releases, datasets, and project news from the MLAMD Center.
News and activities
Latest updates and project activities
Beyond-ternary discovery pipeline
The current Thrust 1 effort extends the workflow from demonstrated ternary searches to multicomponent motif libraries, MLIP relaxation, DFT validation, and disorder-aware search.
APS Global Physics Summit presentation
The project reached the APS Global Physics Summit program, extending visibility for MLAMD progress across the condensed-matter and materials-physics community. Session listing
exa-AMD Module 2 milestone
Thrust 1 advanced the next exa-AMD module toward MLIP-assisted relaxation, adaptive search, and higher-order composition-space exploration.
exa-PD phase-diagram workflow
Thrust 2 has a working Module I story for massively parallel MD-based free-energy calculations, phase-diagram construction, and CALPHAD-compatible thermodynamic output.
exa-AMD released and published
The project released exa-AMD as open-source software and published the JOSS software paper, establishing a citable workflow foundation for community use.
DOE BES PI Meeting
The center shared progress through the 2025 EFRC-Hub-CMS-CCS PI Meeting, connecting exa-AMD and exa-PD developments with the broader BES computational materials science community. Program book
GPN Annual Meeting work update
Ames National Laboratory presented CMS Center work on accelerating functional-materials discovery using AI/ML and exascale computing, with poster talks and handouts highlighting Thrusts 1 and 2. Meeting page
