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.