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DiGress: Discrete Denoising diffusion for graph generation

ICLR 2023 · Graph learning › Graph self-supervised learning · approach: Diffusion-based graph generation · 73 citations (OpenAlex)

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Measured effects reported in the paper

What was changedWhereMeasuredEffect
replace Gaussian graph diffusion with discrete categorical diffusion (ablation)DiGress versus ConGress · GuacaMolFCD: 0.0 -> 68.0Helped
replace Gaussian graph diffusion with discrete categorical diffusion (ablation)DiGress versus ConGress · QM9Training time (h): 7.2 -> 1.0Helped
use marginal transitions instead of uniform transitions (ablation)DiGress · QM9 explicit hydrogensValid: $89.8 \spm{1.2}$ -> $92.3 \spm{2.5}$Helped
use marginal transitions instead of uniform transitions (ablation)DiGress · QM9 explicit hydrogensMol stable: $70.5 \spm{2.1}$ -> $66.8 \spm{11.8}$Hurt
add spectral and structural features to marginal transitions (ablation)DiGress · QM9 explicit hydrogensValid: $92.3 \spm{2.5}$ -> $\bm{95.4} \spm{1.1}$Helped
add spectral and structural features to marginal transitions (ablation)DiGress · QM9 explicit hydrogensMol stable: $66.8 \spm{11.8}$ -> $\bm{79.8} \spm{5.6}$Helped
add marginal transitions and auxiliary features (ablation)DiGress · QM9 explicit hydrogensUnique: $97.8 \spm{0.2}$ -> $97.6 \spm{0.4}$No clear effect
use DiGress rather than SPECTREgraph generation · Planar graphsV.U.N.: 25\% -> 75\%Helped
use DiGress rather than ConGressgraph generation · SBMV.U.N.: 0\% -> 74\%Helped
use DiGress rather than GraphINVENTone-shot molecule generation · MOSESFCD: 1.22 -> 1.19Helped
use DiGress rather than ConGressone-shot molecule generation · GuacaMolValid: 0.1 -> 85.2Helped

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