ProtoGuide: Prototype-Driven Guidance for Class-Conditional Graph Generation
Authors: Salvatore Romano, Marco Grassia, Pietro Liò, Giuseppe Mangioni
Organizations: Department of Electrical, Electronic and Computer Engineering, University of Catania, Italy · Department of Computer Science and Technology, University of Cambridge, UK · University Campus Bio-Medico of Rome, Italy
Discrete diffusion models are a prominent family for graph generation, but standard class-conditional mechanisms embed the class signal in the denoiser during training, tying the conditioning mechanism to the trained model. Classifier guidance avoids this coupling in continuous domains by steering a frozen model with a classifier's gradient, but discrete graph diffusion samples discrete edge states, so gradients cannot propagate through the sampled graph. We introduce ProtoGuide, a post-hoc, backbone-agnostic framework that recovers an analogous mechanism. At each reverse step the denoiser's per-edge output is relaxed into a differentiable soft adjacency, embedded by a frozen Siamese graph neural network, and scored against a target-class prototype and its nearest competitor; the resulting per-edge gradient, damped by a cosine schedule, is injected back into the denoiser output. All components stay frozen, so guidance is retargeted by supplying a different prototype. On five classes of real-world networks and two architecturally different backbones, EDGE and DiGress, ProtoGuide raises macro classification accuracy from 50.7% to 73.5% and from 73.6% to 83.8%, and outperforms DiGress's built-in conditional training under our configuration. Gains are largest where the unguided models are weakest, and are not uniform across classes. Per-graph coverage remains high in most settings, while distributional effects are class-dependent. A Best-of-N selection baseline matches this accuracy given enough oversampling, but at a substantial cost in graph diversity. An independently initialized classifier, a directionality test, and a few-shot analysis support target-directed steering and robustness to very small support sets.
As Classifier-Free Guidance (CFG) has proven effective in conditional diffusion model sampling for improved condition alignment, many applications use a negated CFG term as a Negative Prompting (NP) to filter out unwanted features from samples. However, simply negating CFG guidance creates an inverted probability distribution, often distorting samples away from the marginal distribution. Inspired by recent advances in conditional diffusion models for inverse problems, here we present a novel method to achieve guidance toward the given condition using contrastive loss. Specifically, our guidance term aligns or repels the denoising direction based on the given condition through contrastive loss, achieving a similar guiding effect to traditional CFG for positive conditions while overcoming the limitations of existing negative guidance methods. Experimental results demonstrate that our approach effectively injects or removes the given concepts while maintaining sample quality across diverse scenarios, from simple class conditions to complex and overlapping text prompts.
Steering diffusion models toward conditions unseen during training typically requires either retraining with conditional inputs or per-step gradient computations, both of which incur substantial computational overhead. We present Noise-Aligned RFM Steering (NA-RFM), a general recipe for efficiently steering diffusion models without gradient guidance during inference, enabling fast controllable generation. The method combines two offline-computed signals: noise alignment, a high-noise correction from PCA statistics of the target examples and the full data, and Recursive Feature Machine (RFM) activation steering, which learns a target-discriminative direction from labeled forward-process activations. During sampling, noise alignment provides coarse control at high noise, while the RFM direction is reused over intermediate/late timesteps through lightweight activation edits. Experiments on CIFAR-10, ImageNet, CelebA, and fine-grained bird species show improved target accuracy over gradient-based post-hoc guidance baselines, improved FID on the class-guidance benchmarks, and substantial inference speedups. Code: https://github.com/isotrivial/na-rfm.
Classifier-free guidance (CFG) is the default mechanism for conditional generation in diffusion models, but the distribution sampled by its deterministic guided dynamics is not captured by the usual product-distribution heuristic p0ωq01−ω. We analyze CFG through the probability flow ODE and derive exact analytic path-integral representations of the induced distributions for both constant and time-dependent guidance. The resulting formulas show that CFG modifies pt0 by an exponential path-integral correction, and that a time-dependent schedule enters this correction through the weight ω(t)−1. This characterization explains how score discrepancies accumulate along sampling trajectories and motivates Distribution-Guided CFG (DG-CFG), a schedule that balances timestep contributions while accounting for signal strength and low-noise score-error amplification. A toy model with analytic scores closely verifies the predicted distributions. Across Stable Diffusion1.5, Stable Diffusion2.1, and Stable DiffusionXL, DG-CFG yields a stronger diversity--fidelity trade-off and robustly mitigates the saturation and quality degradation caused by strong constant or heuristic guidance. Complete NFE experiments on Stable Diffusion1.5 and Stable Diffusion~2.1 confirm that these gains persist across sampling budgets, while fixed-quality experiments on both backbones show that DG-CFG reaches target metrics with fewer sampling steps.