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atomistic simulation

2 papers

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Co-occurring keywords · papers mentioning both

interatomic potential (2) equivariant message passing (1) spherical tensor (1) cartesian tensor (1) graph neural network (1) feature map (1) kernel mean embedding (1) machine learning (1) transfer learning (1)

Papers

Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing NeurIPS 2024 Transfer learning for atomistic simulations using GNNs and kernel mean embeddings NeurIPS 2023