Published February 6, 2023
| Version v1.2.3 (data)
Software
Open
Optimization of binding affinities in chemical space with generative pre-trained transformer and deep reinforcement learning -- source data
Creators
- 1. KAUST
- 2. Syneron Technology, China
Description
This repository contains the data for SGPT-RL, a tool for chemical design using generative pre-trained transformer and deep reinforcement learning. Through employing GPT model as the policy network, SGPT-RL can learn scaffold patterns in exploring the chemical space.
- Publication: TBA
- Files included in this release:
- sgpt-rl.png: the workflow of SGPT-RL.
- data.zip: raw datasets and pretrained models.
- Chemical_GPT_SI.pdf: supplementary tables and figures.
- Source code repository: https://github.com/charlesxu90/sgpt
Files
Chemical_GPT_SI.pdf
Additional details
Related works
- Is supplement to
- https://github.com/charlesxu90/sgpt/tree/v1.2 (URL)