Predicting Organic Reactivity with LocalTransform

Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.

This is a repository for paper "Holistic Prediction of Synthetic Space by Implementing Transition State Knowledge in Machine Learning"

A web application to display the retrosynthetic reaction pathway using FLASK

An implementation of the encoder-decoder transformer for SMILES-to-SMILES translation tasks with inference accelerated by speculative decoding

Sample app for visualizing profiles caused by different differential equations