NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation

Zhiyuan Liu, Yanchen Luo, Han Huang, Enzhi Zhang, Sihang Li, Junfeng Fang, Yaorui Shi, Xiang Wang, Kenji Kawaguchi, Tat-Seng Chua

Keywords: 3D molecule generation, molecular conformer generation, large language models, diffusion models, geometric deep learning

TL;DR: We develop a foundation model that combines the strengths of 1D language modeling and 3D diffusion for 3D molecule generation.

Confirmation Of Submission Requirements: I submit a previously published paper. It was published in an archival peer–reviewed venue on or after September 8th 2024, I specify the DOI in the field below, and I submit the camera-ready version of the paper.

DOI: https://doi.org/10.48550/arXiv.2502.12638

Submission Number: 70