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materials property prediction

2 papers

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Co-occurring keywords · papers mentioning both

graph neural network (2) atom representation (1) crystal structure prediction (1) se(3)-invariant representation (1) energy prediction (1) force prediction (1) catalyst design (1) attention mechanism (1) transformer architecture (1)

Papers

Rethinking the role of frames for SE(3)-invariant crystal structure modeling ICLR 2025 PhAST: Physics-Aware, Scalable, and Task-Specific GNNs for Accelerated Catalyst Design JMLR 2024