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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 76–100 of 110 papers

TitleStatusHype
Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction predictionCode1
Motif-based Graph Self-Supervised Learning for Molecular Property PredictionCode1
Human-in-the-loop for a Disconnection Aware Retrosynthesis—0
RetroPrime: A Diverse, plausible and Transformer-based method for Single-Step retrosynthesis predictionsCode1
ChemiRise: a data-driven retrosynthesis engine—0
Deep Retrosynthetic Reaction Prediction using Local Reactivity and Global AttentionCode1
Dual-view Molecule Pre-trainingCode1
Learning Graph Models for Template-Free Retrosynthesis—0
BioNavi-NP: Biosynthesis Navigator for Natural Products—0
RetCL: A Selection-based Approach for Retrosynthesis via Contrastive Learning—0
Modern Hopfield Networks for Few- and Zero-Shot Reaction Template PredictionCode1
PolyRetro: Few-shot Polymer Retrosynthesis via Domain Adaptation—0
RetroGNN: Approximating Retrosynthesis by Graph Neural Networks for De Novo Drug Design—0
RetroXpert: Decompose Retrosynthesis Prediction like a ChemistCode1
Data Transfer Approaches to Improve Seq-to-Seq Retrosynthesis—0
Energy-based View of Retrosynthesis—0
Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph EditsCode1
Learning Graph Models for Retrosynthesis PredictionCode1
CogMol: Target-Specific and Selective Drug Design for COVID-19 Using Deep Generative Models—0
A Graph to Graphs Framework for Retrosynthesis Prediction—0
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
Value-Added Chemical Discovery Using Reinforcement Learning—0
Learning to Make Generalizable and Diverse Predictions for Retrosynthesis—0
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