DMol: A Highly Efficient and Chemical Motif-Preserving Molecule Generation Platform

Peizhi Niu, Yu-Hsiang Wang, Vishal Rana, Chetan Rupakheti, Abhishek Pandey, Olgica Milenkovic

Keywords: Molecule Generation, Diffusion Model

Abstract: We introduce a new graph diffusion model for small drug molecule generation which simultaneously offers a 10-fold reduction in the number of diffusion steps when compared to existing methods, preservation of small molecule graph motifs via motif compression, and an average 3\% improvement in SMILES validity over the DiGress model across all real-world molecule benchmarking datasets. Furthermore, our approach outperforms the state-of-the-art DeFoG method with respect to motif-conservation by roughly 4\%, as evidenced by high ChEMBL-likeness, QED and newly introduced shingles distance scores. The key ideas behind the approach are to use a combination of deterministic and random subgraph perturbations, so that the node and edge noise schedules are codependent; to modify the loss function of the training process in order to exploit the deterministic component of the schedule; and, to ''compress'' a collection of highly relevant carbon ring and other motif structures into supernodes in a way that allows for simple subsequent integration into the molecular scaffold.

Primary Area: Machine learning for sciences (e.g. climate, health, life sciences, physics, social sciences)

Submission Number: 9815