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sparks-baird / mat_discover

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A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.

python machine-learning pytorch materials-science materials-informatics numba bayesian-optimization wasserstein earth-movers-distance materials-screening materials-discoveries adaptive-design wasserstein-metric earth-mover-distance wasserstein-distance crabnet predict-materials-properties materials-discovery materials-project matdiscover
  • Updated Aug 20, 2024
  • Python

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