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
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Updated
Aug 20, 2024 - Python