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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 1–50 of 110 papers

TitleStatusHype
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
NatureLM: Deciphering the Language of Nature for Scientific Discovery—0
Retro-Rank-In: A Ranking-Based Approach for Inorganic Materials Synthesis Planning—0
Enhancing Retrosynthesis with Conformer: A Template-Free Method—0
Leveraging Large Language Models as Knowledge-Driven Agents for Reliable Retrosynthesis PlanningCode1
GDiffRetro: Retrosynthesis Prediction with Dual Graph Enhanced Molecular Representation and Diffusion GenerationCode1
ASKCOS: an open source software suite for synthesis planning—0
Chimera: Accurate retrosynthesis prediction by ensembling models with diverse inductive biases—0
Suitability of Large Language Models for Extraction of High-Quality Chemical Reaction Dataset from Patent Literature—0
Retrieval-Retro: Retrieval-based Inorganic Retrosynthesis with Expert KnowledgeCode1
BatGPT-Chem: A Foundation Large Model For Retrosynthesis Prediction—0
Directly Optimizing for Synthesizability in Generative Molecular Design using Retrosynthesis ModelsCode0
Accelerating the inference of string generation-based chemical reaction models for industrial applications—0
Double-Ended Synthesis Planning with Goal-Constrained Bidirectional SearchCode1
RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNetsCode2
MolX: Enhancing Large Language Models for Molecular Learning with A Multi-Modal Extension—0
Preference Optimization for Molecule Synthesis with Conditional Residual Energy-based ModelsCode0
Equivariant Denoisers Cannot Copy Graphs: Align Your Graph Diffusion ModelsCode0
Retro-prob: Retrosynthetic Planning Based on a Probabilistic Model—0
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 Models—0
BioT5+: Towards Generalized Biological Understanding with IUPAC Integration and Multi-task TuningCode2
Retrosynthesis Prediction via Search in (Hyper) Graph—0
Retrosynthesis prediction enhanced by in-silico reaction data augmentation—0
T-Rex: Text-assisted Retrosynthesis PredictionCode0
RetroOOD: Understanding Out-of-Distribution Generalization in Retrosynthesis Prediction—0
Predictive Chemistry Augmented with Text RetrievalCode1
RetroDiff: Retrosynthesis as Multi-stage Distribution Interpolation—0
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 Prediction—0
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 Planning—0
A Unified View of Deep Learning for Reaction and Retrosynthesis Prediction: Current Status and Future Challenges—0
Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language ModelsCode2
Retrosynthesis Prediction with Local Template Retrieval—0
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