catalyst-design 3 pytorch 2 molecular-dynamics 2 materials-science 2 machine-learning 2 interatomic-potentials 2 graph-neural-networks 2 geometric-deep-learning 2 force-fields 2 equivariant-neural-networks 2 equivariant-graph-neural-network 2 e3nn 2 drug-discovery 2 deep-learning 2 computational-chemistry 2 ai-for-science 2 computational-physics 1 adsorption-energy 1 catalysts 1 ocp 1 open-catalyst-project 1