UniGEM: A Unified Approach to Generation and Property Prediction for Molecules
Fuente:
arXiv
Saved in:
| Main Authors: | , , , , , |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866908300422938624 |
|---|---|
| author | Feng, Shikun Ni, Yuyan Lu, Yan Ma, Zhi-Ming Ma, Wei-Ying Lan, Yanyan |
| author_facet | Feng, Shikun Ni, Yuyan Lu, Yan Ma, Zhi-Ming Ma, Wei-Ying Lan, Yanyan |
| contents | Molecular generation and molecular property prediction are both crucial for drug discovery, but they are often developed independently. Inspired by recent studies, which demonstrate that diffusion model, a prominent generative approach, can learn meaningful data representations that enhance predictive tasks, we explore the potential for developing a unified generative model in the molecular domain that effectively addresses both molecular generation and property prediction tasks. However, the integration of these tasks is challenging due to inherent inconsistencies, making simple multi-task learning ineffective. To address this, we propose UniGEM, the first unified model to successfully integrate molecular generation and property prediction, delivering superior performance in both tasks. Our key innovation lies in a novel two-phase generative process, where predictive tasks are activated in the later stages, after the molecular scaffold is formed. We further enhance task balance through innovative training strategies. Rigorous theoretical analysis and comprehensive experiments demonstrate our significant improvements in both tasks. The principles behind UniGEM hold promise for broader applications, including natural language processing and computer vision. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2410_10516 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | UniGEM: A Unified Approach to Generation and Property Prediction for Molecules Feng, Shikun Ni, Yuyan Lu, Yan Ma, Zhi-Ming Ma, Wei-Ying Lan, Yanyan Machine Learning Artificial Intelligence Biomolecules Molecular generation and molecular property prediction are both crucial for drug discovery, but they are often developed independently. Inspired by recent studies, which demonstrate that diffusion model, a prominent generative approach, can learn meaningful data representations that enhance predictive tasks, we explore the potential for developing a unified generative model in the molecular domain that effectively addresses both molecular generation and property prediction tasks. However, the integration of these tasks is challenging due to inherent inconsistencies, making simple multi-task learning ineffective. To address this, we propose UniGEM, the first unified model to successfully integrate molecular generation and property prediction, delivering superior performance in both tasks. Our key innovation lies in a novel two-phase generative process, where predictive tasks are activated in the later stages, after the molecular scaffold is formed. We further enhance task balance through innovative training strategies. Rigorous theoretical analysis and comprehensive experiments demonstrate our significant improvements in both tasks. The principles behind UniGEM hold promise for broader applications, including natural language processing and computer vision. |
| title | UniGEM: A Unified Approach to Generation and Property Prediction for Molecules |
| topic | Machine Learning Artificial Intelligence Biomolecules |
| url | https://arxiv.org/abs/2410.10516 |