DiffSeqMol: A Non-Autoregressive Diffusion-Based Approach for Molecular Sequence Generation and Optimization

06 September 2023, Version 2
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

The application of deep generative models for molecular discovery has witnessed a significant surge in recent years. Currently, the field of molecular generation and molecular optimization is predominantly governed by autoregressive models regardless of how molecular data is represented. However, an emerging paradigm in the generation domain is diffusion models, which treat data non-autoregressively and has achieved significant breakthroughs in areas such as image generation. The potential and capability of diffusion models in molecular generation and optimization tasks remain largely unexplored. In order to investigate the potential applicability of diffusion models in the domain of molecular exploration, we proposed DiffSeqMol, a molecular sequence generation model, underpinned by diffusion process. DiffSeqMol distinguishes itself from traditional autoregressive methods by its capacity to draw samples from random noise and direct generating the entire molecule. Through experiment evaluations, we demonstrated that DiffSeqMol can achieve, even surpass, the performance of established state-of-the-art models on unconditional generation tasks and molecular optimization tasks.

Supplementary materials

Title
Description
Actions
Title
supplemenatry material
Description
Supplementary material for DiffSeqMol: diffusion model for molecular sequence generation
Actions

Comments

Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.