Computer aided retrosynthesis with transformer models

This repository contains code belonging to the work done on computer aided retrosynthesis within the SURF HPML team.

Initialization

Codes are meant to be run on Lisa. Running init.sh create will create the virtual environments for you. This file is located in the transformer/tensorflow/tf1.15_hvd folder.

Data

Data is included in the GitHub repository.

Training

Training can be commenced with the tf1.15.sh script inside the transformer/tensorflow/tf1.15_hvd folder.

Validation

Validation can be commenced with the validate.sh script inside the transformer/tensorflow/tf1.15_hvd folder.

Publication

The folder publication contains the PDF of the publication: Scaling out Transformer models for Retrosynthesis on Supercomputers. It also contains the data and scripts for making the plots in the paper.