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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 2650 of 110 papers

TitleStatusHype
ReactXT: Understanding Molecular "Reaction-ship" via Reaction-Contextualized Molecule-Text PretrainingCode1
DirectMultiStep: Direct Route Generation for Multi-Step RetrosynthesisCode1
SynFlowNet: Design of Diverse and Novel Molecules with Synthesis ConstraintsCode2
A Self-feedback Knowledge Elicitation Approach for Chemical Reaction PredictionsCode0
UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES AlignmentCode1
Assessing the Extrapolation Capability of Template-Free Retrosynthesis Models0
BioT5+: Towards Generalized Biological Understanding with IUPAC Integration and Multi-task TuningCode2
Retrosynthesis Prediction via Search in (Hyper) Graph0
Retrosynthesis prediction enhanced by in-silico reaction data augmentation0
T-Rex: Text-assisted Retrosynthesis PredictionCode0
RetroOOD: Understanding Out-of-Distribution Generalization in Retrosynthesis Prediction0
Predictive Chemistry Augmented with Text RetrievalCode1
RetroDiff: Retrosynthesis as Multi-stage Distribution Interpolation0
Retro-BLEU: Quantifying Chemical Plausibility of Retrosynthesis Routes through Reaction Template Sequence AnalysisCode0
Re-evaluating Retrosynthesis Algorithms with SyntheseusCode1
Retro-fallback: retrosynthetic planning in an uncertain worldCode1
Molecule-Edit Templates for Efficient and Accurate Retrosynthesis Prediction0
Evolutionary Retrosynthetic Route PlanningCode0
Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step RetrosynthesisCode1
RLSynC: Offline-Online Reinforcement Learning for Synthon CompletionCode0
RetroBridge: Modeling Retrosynthesis with Markov BridgesCode1
Models Matter: The Impact of Single-Step Retrosynthesis on Synthesis Planning0
A Unified View of Deep Learning for Reaction and Retrosynthesis Prediction: Current Status and Future Challenges0
Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language ModelsCode2
Retrosynthesis Prediction with Local Template Retrieval0
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