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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 51–100 of 110 papers

TitleStatusHype
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
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
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
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
A Self-feedback Knowledge Elicitation Approach for Chemical Reaction PredictionsCode0
Assessing the Extrapolation Capability of Template-Free Retrosynthesis Models—0
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
RetroDiff: Retrosynthesis as Multi-stage Distribution Interpolation—0
Retro-BLEU: Quantifying Chemical Plausibility of Retrosynthesis Routes through Reaction Template Sequence AnalysisCode0
Molecule-Edit Templates for Efficient and Accurate Retrosynthesis Prediction—0
Evolutionary Retrosynthetic Route PlanningCode0
RLSynC: Offline-Online Reinforcement Learning for Synthon CompletionCode0
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
Retrosynthesis Prediction with Local Template Retrieval—0
G-MATT: Single-step Retrosynthesis Prediction using Molecular Grammar Tree Transformer—0
Deep Learning Methods for Small Molecule Drug Discovery: A Survey—0
RCsearcher: Reaction Center Identification in Retrosynthesis via Deep Q-Learning—0
Recent advances in artificial intelligence for retrosynthesis—0
Mind the Retrosynthesis Gap: Bridging the divide between Single-step and Multi-step Retrosynthesis Prediction—0
MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction—0
Quantum Machine Learning for Material Synthesis and Hardware Security—0
G2GT: Retrosynthesis Prediction with Graph to Graph Attention Neural Network and Self-TrainingCode0
SemiRetro: Semi-template framework boosts deep retrosynthesis prediction—0
RetroComposer: Composing Templates for Template-Based Retrosynthesis PredictionCode0
Towards understanding retrosynthesis by energy-based models—0
Human-in-the-loop for a Disconnection Aware Retrosynthesis—0
ChemiRise: a data-driven retrosynthesis engine—0
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
PolyRetro: Few-shot Polymer Retrosynthesis via Domain Adaptation—0
RetroGNN: Approximating Retrosynthesis by Graph Neural Networks for De Novo Drug Design—0
Data Transfer Approaches to Improve Seq-to-Seq Retrosynthesis—0
Energy-based View of Retrosynthesis—0
CogMol: Target-Specific and Selective Drug Design for COVID-19 Using Deep Generative Models—0
A Graph to Graphs Framework for Retrosynthesis Prediction—0
Value-Added Chemical Discovery Using Reinforcement Learning—0
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