Towards Understanding the Training of GFlowNets: A Theoretical Perspective

Generative Flow Networks (GFlowNets) learn to sample states proportional to an unnormalized reward. Despite their theoretical promise, practical training is often unstable, exhibiting severe loss spikes and mode collapse. To tackle this, we first assess the sensitivity of GFlowNet objectives, demonstrating that a small Total Variation (TV) distance between the learned and target distributions does not preclude unbounded training loss. Motivated by this mismatch, we establish converse guarantees by deriving loss-to-TV bounds that certify global fidelity from bounded trajectory balance losses. Lastly, we propose Stable GFlowNets, an algorithm that leverages our theoretical results to stabilize training, and empirically demonstrate improved training behavior and superior distributional fidelity.

Generative flows sample from an unnormalized target by training a flow to be balanced, and the training loss is the signal a practitioner watches. We ask what that signal is worth: whether a small loss certifies an accurate sampler, whether the loss can be driven to zero, and how fast gradient descent does so. The loss decides the first. Losses that compare the two sides of the balance by their difference bound, in total variation, the error of the sampler the flow implies, with explicit constants that do not involve the policy; flow-matching losses that compare them through a ratio admit no such bound, already on a single cycle, whenever their generator is continuous at balance. On graphs, the backward policy decides the other two. Once it is frozen, balance becomes invariance under the backward chain, so that existence is free on finite graphs, and one constant --- the norm of that chain's Green operator, which plays the role of an inverse spectral gap --- fixes the order of the curvature of the loss around the balanced flow, from above and below, and sets a floor under the rate at which training converges near it. The mechanism is that gradient descent diffuses the flow along the backward policy. For the squared-logarithm generator of detailed and trajectory balance, training the balance loss on states converges globally on every finite path-connected graph, from every positive initialization. The constant can be infinite while backward trajectories are short on average, and exact flow matching can then fail. The bounds and rates are tested by exact computation on enumerable state spaces, and every theorem carries a certification status computed from a Lean~4 development.

This paper explores policy gradient algorithms for training stochastic policies to sample from structured discrete probability distributions under the Generative Flow Network (GFlowNet) framework. Building on extensive theoretical connections between GFlowNets and entropy-regularized reinforcement learning, we derive equivalents of standard policy gradient algorithms for training GFlowNets, as well as experimentally explore their various methodological aspects, including baseline training and advantage estimation. Most importantly, our work is the first to derive and successfully apply proximal policy optimization to GFlowNets, showing its improved convergence speed and data efficiency compared to standard GFlowNet training objectives on benchmarks ranging from synthetic energies to molecular graph generation.