Evaluation of Reinforcement Learning in Transformer-based Molecular Design

Description

This repository holds the code for Evaluation of Reinforcement Learning in Transformer-based Molecular Design. It was implemented based on the Reinvent3 framework.

Installation

1. Install Conda

2. Clone this Git repository

3. Open a shell, and go to the repository and create the Conda environment:

    $ conda env create -f reinvent.yml
   

4. Activate the environment:

    $ conda activate reinvent
   

Usage

In support directory, there are the PubChem prior, ChEMBL prior, DRD2 predictive model used in the manuscript. Additionally, there is an example input configuration example.json for running the code,

python input.py support/example.json