Neural Proposals, Symbolic Guarantees: Neuro-Symbolic Graph Generative Modeling

Abstract

While deep generative models excel at capturing graph data distributions, they struggle to satisfy complex, hard constraints. In unconstrained settings, these models typically produce valid topologies; yet imposing strict compositional rules, like those in drug discovery, creates an out-of-distribution (OOD) setting where purely neural methods frequently fail. Because these neural approaches rely on soft conditioning and post-hoc filtering on such tasks, they cannot provide the formal guarantees needed for high-stakes domains. To address this, we introduce Neuro-Symbolic Graph Generative Modeling (NSGGM), a framework built on the principle of Neural Proposals, Symbolic Guarantees. NSGGM decouples generation: an autoregressive model proposes structural scaffolds, and a Satisfiability Modulo Theories (SMT) solver handles the final discrete assembly of the proposed substructures. Empirically, NSGGM is competitive with state-of-the-art methods on unconstrained tasks. To evaluate logical-constraint satisfaction inspired by real drug discovery workflows, we introduce MolSAT, a benchmark for hard compositional rules. On MolSAT, purely neural baselines completely fail OOD (0% satisfaction with zero training support), while NSGGM achieves >95% satisfaction in-distribution and 64-86% with zero training support.

25 pages, 3 figures