A human feedback strategy for photoresponsive molecules in drug delivery: utilizing GPT-2 and time-dependent density functional theory calculations
File(s)pharmaceutics-16-01014.pdf (5.02 MB)
Published version
Author(s)
Hu, Junjie
Wu, Peng
Wang, Shiyi
Wang, Binju
Yang, Guang
Type
Journal Article
Abstract
Photoresponsive drug delivery stands as a pivotal frontier in smart drug administration, leveraging the non-invasive, stable, and finely tunable nature of light-triggered methodologies. The generative pre-trained transformer (GPT) has been employed to generate molecular structures. In our study, we harnessed GPT-2 on the QM7b dataset to refine a UV-GPT model with adapters, enabling the generation of molecules responsive to UV light excitation. Utilizing the Coulomb matrix as a molecular descriptor, we predicted the excitation wavelengths of these molecules. Furthermore, we validated the excited state properties through quantum chemical simulations. Based on the results of these calculations, we summarized some tips for chemical structures and integrated them into the alignment of large-scale language models within the reinforcement learning from human feedback (RLHF) framework. The synergy of these findings underscores the successful application of GPT technology in this critical domain.
Date Issued
2024-08
Date Acceptance
2024-07-19
Citation
Pharmaceutics, 2024, 16 (8)
ISSN
1999-4923
Publisher
MDPI AG
Journal / Book Title
Pharmaceutics
Volume
16
Issue
8
Copyright Statement
© 2024 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
License URL
Identifier
https://www.mdpi.com/1999-4923/16/8/1014
Publication Status
Published
Article Number
1014
Date Publish Online
2024-07-31