SOTAVerified

Single-step retrosynthesis

Papers

Recently AddedMost HypedMost ActiveNeeds VerificationMost Verified

Showing 1–34 of 34 papers

TitleStatusHype
RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNetsCode2
Chemformer: a pre-trained transformer for computational chemistryCode2
UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES AlignmentCode1
State-of-the-Art Augmented NLP Transformer models for direct and single-step retrosynthesisCode1
Deep Retrosynthetic Reaction Prediction using Local Reactivity and Global AttentionCode1
Dual-view Molecule Pre-trainingCode1
Improving Few- and Zero-Shot Reaction Template Prediction Using Modern Hopfield NetworksCode1
FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic PlanningCode1
Modeling Diverse Chemical Reactions for Single-step Retrosynthesis via Discrete Latent VariablesCode1
Modern Hopfield Networks for Few- and Zero-Shot Reaction Template PredictionCode1
Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph EditsCode1
Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step RetrosynthesisCode1
O-GNN: Incorporating Ring Priors into Molecular ModelingCode1
Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction predictionCode1
RetroBridge: Modeling Retrosynthesis with Markov BridgesCode1
RetroPrime: A Diverse, plausible and Transformer-based method for Single-Step retrosynthesis predictionsCode1
Retrosynthesis Prediction with Conditional Graph Logic NetworkCode1
Root-aligned SMILES: A Tight Representation for Chemical Reaction PredictionCode1
G2GT: Retrosynthesis Prediction with Graph to Graph Attention Neural Network and Self-TrainingCode0
Retrosynthetic reaction prediction using neural sequence-to-sequence modelsCode0
RetroComposer: Composing Templates for Template-Based Retrosynthesis PredictionCode0
Computer-Assisted Retrosynthesis Based on Molecular SimilarityCode0
G-MATT: Single-step Retrosynthesis Prediction using Molecular Grammar Tree Transformer—0
Human-in-the-loop for a Disconnection Aware Retrosynthesis—0
A Graph to Graphs Framework for Retrosynthesis Prediction—0
Learning Graph Models for Template-Free Retrosynthesis—0
Learning to Make Generalizable and Diverse Predictions for Retrosynthesis—0
MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction—0
Mind the Retrosynthesis Gap: Bridging the divide between Single-step and Multi-step Retrosynthesis Prediction—0
Models Matter: The Impact of Single-Step Retrosynthesis on Synthesis Planning—0
RETRO SYNFLOW: Discrete Flow Matching for Accurate and Diverse Single-Step Retrosynthesis—0
Accelerating the inference of string generation-based chemical reaction models for industrial applications—0
Molecular Graph Enhanced Transformer for Retrosynthesis Prediction—0
Energy-based View of Retrosynthesis—0
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Benchmark Results

#ModelMetricClaimedVerifiedStatus
1NAG2G (reaction class as prior)Top-1 accuracy67.2—Unverified
2UAlign (reaction class as prior)Top-1 accuracy66.4—Unverified
3MARS (reaction class as prior)Top-1 accuracy66.2—Unverified
4RetroComposer (reaction class as prior)Top-1 accuracy65.9—Unverified
5SemiRetro (reaction class as prior)Top-1 accuracy65.8—Unverified
6O-GNN (reaction class as prior)Top-1 accuracy65.7—Unverified
7Dual-TF (reaction class as prior)Top-1 accuracy65.7—Unverified
8GraphRetro (reaction class as prior)Top-1 accuracy63.9—Unverified
9LocalRetro (reaction class as prior)Top-1 accuracy63.9—Unverified
10MEGAN (reaction class as prior)Top-1 accuracy60.7—Unverified