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Published February 6, 2023 | Version v1.1.0 (code)
Software Open

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

Creators

  • 1. KAUST
  • 2. Syneron Technology, China

Description

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.

Source code: https://github.com/charlesxu90/sgpt

Files

charlesxu90/sgpt-v1.1.zip

Files (44.4 MB)

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Additional details

Related works

Is supplement to
https://github.com/charlesxu90/sgpt/tree/v1.1 (URL)