https://github.com/sparks-baird/mat_discover

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

adaptive-design bayesian-optimization crabnet earth-mover-distance earth-movers-distance machine-learning matdiscover materials-discoveries materials-discovery materials-informatics materials-project materials-science materials-screening numba predict-materials-properties python pytorch wasserstein wasserstein-distance wasserstein-metric

Last synced: 11 Apr 2025