Optimization of binding affinities in chemical space with generative pre-trained transformer and deep reinforcement learning -- source code and data

  • Xiaopeng Xu (Creator)
  • Juexiao Zhou (Creator)
  • Chen Zhu (Creator)
  • Qing Zhan (Creator)
  • Zhongxiao Li (Creator)
  • Ruochi Zhang (Creator)
  • Yu Wang (Creator)
  • Xingyu Liao (Creator)
  • Xin Gao (Creator)



This repository contains the code and data for SGPT-RL, a tool for chemical design using 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. sgpt-rl-v1.2.zip: the source code 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
Date made availableFeb 6 2023

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