retrosynthesis topic

Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.

reymond-group

Energy-based modeling of chemical reactions

coleygroup

Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)

vsomnath

RetroBridge: Markov Bridge Model for Retrosynthesis Planning

igashov

Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions

reymond-group

Retrosynthesis prediction for organic molecules with LocalRetro

kaist-amsg

RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative interpretability

wangyu-sd