Semi-Equivariant Conditional Normalizing Flows
Eyal Rozenberg
2023 Spotlight presentation
in
Workshop: Physics for Machine Learning
in
Workshop: Physics for Machine Learning
Abstract
We study the problem of learning conditional distributions of the form p(G|G'), where G and G' are two 3D graphs, using continuous normalizing flows. We derive a semi-equivariance condition on the flow which ensures that conditional invariance to rigid motions holds. We demonstrate the effectiveness of the technique in the molecular setting of receptor-aware ligand generation.
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