Workshop: NeurIPS 2022 Workshop on Score-Based Methods

Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation

Han Huang · Leilei Sun · Bowen Du · Weifeng Lv


Learning the underlying distribution of molecular graphs and generating high-fidelity samples is a fundamental research problem in drug discovery and material science. However, accurately modelling distribution and rapidly generating novel molecular graphs remain crucial and challenging goals. To accomplish these goals, we propose a novel Conditional Diffusion model based on discrete Graph Structures (CDGS) for molecular graph generation. Specifically, we construct a forward graph diffusion process on both graph structures and inherent features through stochastic differential equations (SDE) and derive discrete graph structures as the condition for reverse generative processes. We present a specialised hybrid graph noise prediction model that extracts the global context and the local node-edge dependency from intermediate graph states. We further utilize ordinary differential equation (ODE) solvers for efficient graph sampling, based on the semi-linear structure of the probability flow ODE. Experiments on diverse datasets validate the framework effectiveness. The proposed method, in particular, still generates high-quality molecular graphs in a limited number of steps.

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