Variational Flow Matching for Graph Generation

Floor Eijkelboom, Grigory Bartosh, Christian A. Naesseth, Max Welling, Jan-Willem van de Meent

Keywords: generative modeling, flow matching, variational inference, categorical, discrete, graph generation, molecular generation

TL;DR: We propose a variational perspective on flow matching and apply it to graph generation.

Abstract: We present a formulation of flow matching as variational inference, which we refer to as variational flow matching (VFM). We use this formulation to develop CatFlow, a flow matching method for categorical data that is easy to implement, computationally efficient, and achieves strong results on graph generation tasks. In VFM, the objective is to approximate the posterior probability path, which is a distribution over possible end points of a trajectory. VFM admits both the original flow matching objective and the CatFlow objective as special cases. We also relate VFM to score-based models, in which the dynamics are stochastic rather than deterministic, and derive a bound on the model likelihood based on a reweighted VFM objective. We evaluate CatFlow on one abstract graph generation task and two molecular generation tasks. In all cases, CatFlow exceeds or matches performance of the current state-of-the-art models.

Primary Area: Diffusion based models

Submission Number: 17406