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Published February 6, 2023 | Version v1.2.3 (data)
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Optimization of binding affinities in chemical space with generative pre-trained transformer and deep reinforcement learning -- source data


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.
    • raw datasets and pretrained models. 
    • Chemical_GPT_SI.pdf: supplementary tables and figures.
  • Source code repository:



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