Discrete Diffusion Schrödinger Bridge Matching for Graph Transformation

Jun Hyeong Kim, Seonghwan Kim, Seokhyun Moon, Hyeongwoo Kim, Jeheon Woo, Woo Youn Kim

Keywords: Schrödinger Bridge, Discrete Diffusion Model, Molecular Optimization

TL;DR: We propose DDSBM, a framework for solving the Schrödinger Bridge problem in high-dimensional discrete spaces, applied to graph-based molecular optimization.

Abstract:

Transporting between arbitrary distributions is a fundamental goal in generative modeling.
Recently proposed diffusion bridge models provide a potential solution, but they rely on a joint distribution that is difficult to obtain in practice.
Furthermore, formulations based on continuous domains limit their applicability to discrete domains such as graphs.
To overcome these limitations, we propose Discrete Diffusion Schrödinger Bridge Matching (DDSBM), a novel framework that utilizes continuous-time Markov chains to solve the SB problem in a high-dimensional discrete state space.
Our approach extends Iterative Markovian Fitting to discrete domains, and we have proved its convergence to the SB.
Furthermore, we adapt our framework for the graph transformation, and show that our design choice of underlying dynamics characterized by independent modifications of nodes and edges can be interpreted as the entropy-regularized version of optimal transport with a cost function described by the graph edit distance.
To demonstrate the effectiveness of our framework, we have applied DDSBM to molecular optimization in the field of chemistry.
Experimental results demonstrate that DDSBM effectively optimizes molecules' property-of-interest with minimal graph transformation, successfully retaining other features. Source code is available [here](https://github.com/junhkim1226/DDSBM).

Primary Area: generative models

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Submission Number: 11491