Retrosynthesis

Retrosynthetic analysis is a pivotal synthetic methodology in organic chemistry that employs a reverse-engineering approach, initiating from the target compound and retroactively tracing potential synthesis routes and precursor molecules. This technique proves instrumental in sculpting efficient synthetic strategies for intricate molecules, thus catalyzing the evolution and progression of novel pharmaceuticals and materials.

Benchmarks

Libraries

Datasets

Subtasks

Most implemented papers

Learning Graph Models for Retrosynthesis Prediction

Content

A Model to Search for Synthesizable Molecules

Predicting Retrosynthetic Reaction using Self-Corrected Transformer Neural Networks

Retrosynthesis Prediction with Conditional Graph Logic Network

State-of-the-art augmented NLP transformer models for direct and single-step retrosynthesis

A Bayesian algorithm for retrosynthesis

Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits

RetroXpert: Decompose Retrosynthesis Prediction like a Chemist

Modern Hopfield Networks for Few- and Zero-Shot Reaction Template Prediction

Dual-view Molecule Pre-training