CauEMO improves molecule out-of-distribution generalization by generating chemistry-valid environment substructures, disentangling label-irrelevant environments via a graph information bottleneck, and fusing them with invariant parts through gated cross-attention.
Wiley Interdisciplinary Reviews: Computational Molecular Science 4(1), 26–33 (2014) 19
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Soft causal learning for generalized molecule property prediction: An environment perspective
CauEMO improves molecule out-of-distribution generalization by generating chemistry-valid environment substructures, disentangling label-irrelevant environments via a graph information bottleneck, and fusing them with invariant parts through gated cross-attention.