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Explaining a molecular diffusion model
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DOI：10.1016/j.xcrp.2026.103270.png)
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Abstract
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• The Shapley value concept is adapted to explain diffusion models in chemistry • An equivariant diffusion model for linker generation relies on interatomic distances • Anchor atoms and their neighbors play a major role in the generative process • The model generates correct linkers without learning chemical rules
Keywords:
diffusion models
molecule generation
model explanation
feature attribution
learning characteristics
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