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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

Showing 5175 of 110 papers

TitleStatusHype
ChatGPT-powered Conversational Drug Editing Using Retrieval and Domain FeedbackCode1
MotifRetro: Exploring the Combinability-Consistency Trade-offs in retrosynthesis via Dynamic Motif EditingCode1
G-MATT: Single-step Retrosynthesis Prediction using Molecular Grammar Tree Transformer0
O-GNN: Incorporating Ring Priors into Molecular ModelingCode1
Deep Learning Methods for Small Molecule Drug Discovery: A Survey0
Retrosynthetic Planning with Dual Value NetworksCode1
RCsearcher: Reaction Center Identification in Retrosynthesis via Deep Q-Learning0
Recent advances in artificial intelligence for retrosynthesis0
Mind the Retrosynthesis Gap: Bridging the divide between Single-step and Multi-step Retrosynthesis Prediction0
MechRetro is a chemical-mechanism-driven graph learning framework for interpretable retrosynthesis prediction and pathway planningCode1
FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic PlanningCode1
MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction0
ImDrug: A Benchmark for Deep Imbalanced Learning in AI-aided Drug DiscoveryCode1
Quantum Machine Learning for Material Synthesis and Hardware Security0
Modeling Diverse Chemical Reactions for Single-step Retrosynthesis via Discrete Latent VariablesCode1
G^2Retro as a Two-Step Graph Generative Models for Retrosynthesis PredictionCode1
G2GT: Retrosynthesis Prediction with Graph to Graph Attention Neural Network and Self-TrainingCode0
Leveraging Reaction-aware Substructures for Retrosynthesis AnalysisCode1
Root-aligned SMILES: A Tight Representation for Chemical Reaction PredictionCode1
SemiRetro: Semi-template framework boosts deep retrosynthesis prediction0
Chemformer: a pre-trained transformer for computational chemistryCode2
Retroformer: Pushing the Limits of Interpretable End-to-end Retrosynthesis TransformerCode1
Improving Few- and Zero-Shot Reaction Template Prediction Using Modern Hopfield NetworksCode1
RetroComposer: Composing Templates for Template-Based Retrosynthesis PredictionCode0
Towards understanding retrosynthesis by energy-based models0
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