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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.

Papers

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Showing 26–50 of 110 papers

TitleStatusHype
G^2Retro as a Two-Step Graph Generative Models for Retrosynthesis PredictionCode1
Leveraging Reaction-aware Substructures for Retrosynthesis AnalysisCode1
Root-aligned SMILES: A Tight Representation for Chemical Reaction PredictionCode1
Retroformer: Pushing the Limits of Interpretable End-to-end Retrosynthesis TransformerCode1
Improving Few- and Zero-Shot Reaction Template Prediction Using Modern Hopfield NetworksCode1
Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction predictionCode1
Motif-based Graph Self-Supervised Learning for Molecular Property PredictionCode1
RetroPrime: A Diverse, plausible and Transformer-based method for Single-Step retrosynthesis predictionsCode1
Deep Retrosynthetic Reaction Prediction using Local Reactivity and Global AttentionCode1
Dual-view Molecule Pre-trainingCode1
Modern Hopfield Networks for Few- and Zero-Shot Reaction Template PredictionCode1
RetroXpert: Decompose Retrosynthesis Prediction like a ChemistCode1
Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph EditsCode1
Learning Graph Models for Retrosynthesis PredictionCode1
A Bayesian algorithm for retrosynthesisCode1
State-of-the-Art Augmented NLP Transformer models for direct and single-step retrosynthesisCode1
Retrosynthesis Prediction with Conditional Graph Logic NetworkCode1
A Model to Search for Synthesizable MoleculesCode1
DeepRetro: Retrosynthetic Pathway Discovery using Iterative LLM Reasoning—0
RETRO SYNFLOW: Discrete Flow Matching for Accurate and Diverse Single-Step Retrosynthesis—0
DiffER: Categorical Diffusion for Chemical RetrosynthesisCode0
LLM-Augmented Chemical Synthesis and Design Decision Programs—0
Leveraging Large Language Models for enzymatic reaction prediction and characterizationCode0
Enhancing Chemical Reaction and Retrosynthesis Prediction with Large Language Model and Dual-task Learning—0
Chemical knowledge-informed framework for privacy-aware retrosynthesis learning—0
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