retrosynthesis

Retrosynthesis prediction for organic molecules with LocalRetro

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

Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)

Computer-aided synthesis planning

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

RetroBridge: Markov Bridge Model for Retrosynthesis Planning

Energy-based modeling of chemical reactions

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

RetroCast: A Unified Format for Multistep Retrosynthesis

A repository for evaluating single-step retrosynthesis algorithms

Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.

An Interactive Platform for Visualizing and Comparing Retrosynthetic Routes

Twitter retrosynthesis bot

Stage-based evaluation pipeline for generative molecular design: filters, retrosynthesis checks, docking, pose validation, reports, CLI/TUI.

PydanticAI Agent for chemistry related tasks including the retrosynthesis of chemical compounds.

Supporting code for the "Autonomous retrosynthesis of gold nanoparticles via spectral shape matching" paper. DOI : 10.1039/D2DD00025C

A web application to display the retrosynthetic reaction pathway using FLASK

An AI retrosynthetic agentic framework with evidence-grounded multi-objective scoring and forward-validating filter-model checks.

The NeoChemSynthWave: Data project.