3M-Diffusion: Latent Multi-Modal Diffusion for Language-Guided Molecular Structure Generation

Huaisheng Zhu, Teng Xiao, Vasant G Honavar

Research Area: LMs on diverse modalities and novel applications

Keywords: Multi-modal, Molecule Generation, Diffusion Model

TL;DR: Latent Multi-Modal Diffusion for Language-Guided Molecule Generation

Abstract: Generating molecular structures with desired properties is a critical task with broad applications in drug discovery and materials design. We propose 3M-Diffusion, a novel multi-modal molecular graph generation method, to generate diverse, ideally novel molecular structures with desired properties. 3M-Diffusion encodes molecular graphs into a graph latent space which it then aligns with the text space learned by encoder-based LLMs from textual descriptions. It then reconstructs the molecular structure and atomic attributes based on the given text descriptions using the molecule decoder. It then learns a probabilistic mapping from the text space to the latent molecular graph space using a diffusion model. The results of our extensive experiments on several datasets demonstrate that 3M-Diffusion can generate high-quality, novel and diverse molecular graphs that semantically match the textual description provided.

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Submission Number: 1327