提出新方法在图结构上实现高效生成,可精准优化分子性质。
Discrete Diffusion Schrödinger Bridge Matching for Graph Transformation
- 用连续时间马尔可夫链解决离散图空间的生成问题
- 在分子优化中仅做少量结构改动就提升目标性质
- 适合需要精细控制图结构变化的研究者
生成建模中的分布传输是核心目标。现有扩散桥模型依赖难以获取的联合分布,且基于连续域的设定限制了其在图等离散域的应用。为此,我们提出离散扩散薛定谔桥匹配(DDSBM),利用连续时间马尔可夫链在高维离散状态空间求解薛定谔桥问题。该方法将迭代马尔可夫拟合拓展至离散域,并证明其收敛性。进一步地,我们将其应用于图转换,设计的独立节点与边修改动态可解释为以图编辑距离为代价函数的熵正则最优传输。在化学领域分子优化任务中,实验表明DDSBM能以最小图变换有效优化目标性质,同时保留其他特征。源代码见:https://github.com/junhkim1226/DDSBM。
原文摘要 · Abstract (English)
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 $\href{https://github.com/junhkim1226/DDSBM}{here}$.
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