e3nn 5 equivariant-graph-neural-network 4 geometric-deep-learning 4 graph-neural-networks 4 pytorch 3 molecular-dynamics 3 computational-chemistry 3 machine-learning 3 drug-discovery 3 force-fields 3 materials-science 2 interatomic-potentials 2 equivariant-neural-networks 2 deep-learning 2 catalyst-design 2 ai-for-science 2 computational-physics 1 denoising-autoencoders 1 self-supervised-learning 1 ai4science 1 chemistry-molecule 1 convolutional-neural-network 1 transformer-architecture 1 equivariance 1 equivariant-networks 1 geometric-graphs 1 graph-isomorphism 1 pytorch-geometric 1