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sparks-baird / mat_discover
A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.
materials-discovery machine-learning materials-science materials-screening materials-informatics pytorch numba predict-materials-properties crabnet wasserstein-distance wasserstein-metric wasserstein earth-movers-distance earth-mover-distance materials-discoveries materials-project adaptive-design bayesian-optimization matdiscover python
Language:Python 39