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Materials Design on HPC

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Project log

Logan Ward
added a research item
A presentation I gave for the "AI/Data Informatics" symposium at TMS 2022. It covers our team's work towards developing software systems that can develop new materials without any human intervention. Such "Artificial Staff Scientists" are a long way off yet, but we are steadily working that way at Argonne. Recording: https://youtu.be/ZHsginYrw4w
Logan Ward
added a research item
A presentation I gave as part of the ML in HPC Environments workshop in November 2021 (https://ornl.github.io/MLHPC/cfp.html). It describes a library, Colmena, built for writing complex HPC applications that mix different types of computations. We also show how we've used it to find new molecules for batteries faster. Talk recording on YouTube: https://youtu.be/-3KnbJcm-tQ Associated Paper: https://ieeexplore.ieee.org/abstract/document/9653177
Logan Ward
added a research item
A presentation at the Parsl user meeting (ParslFest) on how we use the Parsl workflow engine to build "self-steering" HPC simulations. Our approach is based in a library, Colmena (https://github.com/exalearn/colmena), that we are building to simplify writing AI agents that use ML and simulation concurrently to solve optimization problems.
Logan Ward
added a research item
A brief (5 min) presentation on opportunities for and challenges posed by combining machine learning and materials engineering on next-generation supercomputers.