Graph Diffusion Evolution Model for Multi-Conditional Molecular Generation

摘要

The diffusion model with multiple conditions has received widespread attention in the field of drug design due to its high-quality generation ability. However, the paradigm of directly generating new molecules from conditions used in existing work has not accurately fitted the joint distribution of multiple conditions during the generation process. To address this issue, we propose Graph Diffusion Evolution Model(GDEM) for multi conditional molecule generation. GDEM decomposes the process of molecular generation into a chain-like Markov evolution process, continuously adjusting the molecular structure and gradually approaching the true multi-conditional joint distribution. Meanwhile, in order to effectively train this chain evolution generative model, we also propose a two-stage training approximation method to complete the training of intermediate steps. We validated the effectiveness of GDEM on multiple polymer datasets and small molecule datasets, and the results showed that GDEM has advantages in molecular properties and condition control compared to traditional methods.