A valence-preserving double edge-swap diffusion model with a learned time estimator generates chemically valid molecules with property distributions closer to real molecules than JTVAE and DiGress on the GuacaMol benchmark.
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A collaborative constrained graph diffusion model for the generation of realistic synthetic molecules
A valence-preserving double edge-swap diffusion model with a learned time estimator generates chemically valid molecules with property distributions closer to real molecules than JTVAE and DiGress on the GuacaMol benchmark.