materials-discovery 18 machine-learning 10 materials-science 7 materials-informatics 7 python 3 bayesian-optimization 3 materials-discoveries 3 materials-genome 2 quantum-chemistry 2 pytorch 2 predict-materials-properties 2 evolutionary-algorithms 2 density-functional-theory 2 materials-screening 2 adaptive-design 2 deep-learning 2 self-attention 1 artificial-neural-networks 1 graph-neural-networks 1 attention-mechanism 1 attention-is-all-you-need 1 composition 1 wasserstein-metric 1 wasserstein-distance 1 wasserstein 1 numba 1 materials-project 1 matdiscover 1 earth-movers-distance 1 earth-mover-distance 1 quantum-computing 1 quantum-annealing 1 catalysis 1 optimade-specification 1 optimade-api 1 optimade 1 materials-platform 1 materials-design 1 materials 1 chemoinformatics 1 materials-datasets 1 materials-databases 1 materials-data 1 database 1 cheminformatics 1 transformer-network 1 benchmark 1 adaptive-experimentation-platform 1 genetic-algorithm 1 alloys 1 tree-based-models 1 materials-simulation 1 map-elites 1 crystal-structure-prediction 1 artificial-intelligence 1 interatomic-potential 1 high-throughput-search 1 convex-hull 1 surrogate-models 1 scientific-machine-learning 1 scientific-computing 1 molecular-dynamics 1 interatomic-potentials 1 electronic-structure 1 drug-discovery 1 condensed-matter 1 computational-materials-science 1 computational-chemistry 1 best-of-list 1 awesome-list 1 atomistic-machine-learning 1 ai4science 1 crabnet 1 wren 1 roost 1 material-science 1 uncertainty-estimation 1 thermoelectric-figure-of-merit 1 thermoelectric 1 portfolio-theory 1 vasp 1 sqs 1 screw-dislocations 1 random-alloys 1 p4vasp 1 monte-carlo-simulation 1 mcsqs 1 gsfe 1 bcc-crystal 1 spectroscopy 1 machine-learning-force-field 1 quality-diversity 1