ML Research Wiki / Benchmarks / Single-step retrosynthesis / USPTO-50k

USPTO-50k

Single-step retrosynthesis Benchmark

Performance Over Time

📊 Showing 23 results | 📏 Metric: Top-1 accuracy

Top Performing Models

Rank	Model	Paper	Top-1 accuracy	Date	Code
1	NAG2G (reaction class as prior)	Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis	67.20	2023-09-27	📦 dptech-corp/nag2g
2	UAlign (reaction class as prior)	UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment	66.40	2024-03-25	📦 zengkaipeng/UAlign
3	MARS (reaction class as prior)	MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction	66.20	2022-09-27	-
4	RetroComposer (reaction class as prior)	RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction	65.90	2021-12-20	📦 uta-smile/retrocomposer
5	SemiRetro (reaction class as prior)	SemiRetro: Semi-template framework boosts deep retrosynthesis prediction	65.80	2022-02-12	-
6	Dual-TF (reaction class as prior)	Energy-based View of Retrosynthesis	65.70	2020-07-14	-
7	GraphRetro (reaction class as prior)	Learning Graph Models for Retrosynthesis Prediction	63.90	2021-06-04	-
8	MEGAN (reaction class as prior)	Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits	60.70	2020-06-27	📦 molecule-one/megan
9	NAG2G (reaction class unknown)	Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis	55.10	2023-09-27	📦 dptech-corp/nag2g
10	SemiRetro (reaction class unknown)	SemiRetro: Semi-template framework boosts deep retrosynthesis prediction	54.90	2022-02-12	-

All Papers (23)

Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis

2023

NAG2G (reaction class as prior)

dptech-corp/nag2g

UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment

2024

UAlign (reaction class as prior)

zengkaipeng/UAlign

MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction

2022

MARS (reaction class as prior)

RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction

2021

RetroComposer (reaction class as prior)

uta-smile/retrocomposer

SemiRetro: Semi-template framework boosts deep retrosynthesis prediction

2022

SemiRetro (reaction class as prior)

Energy-based View of Retrosynthesis

2020

Dual-TF (reaction class as prior)

Learning Graph Models for Retrosynthesis Prediction

2020

GraphRetro (reaction class as prior)

Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits

2020

MEGAN (reaction class as prior)

molecule-one/megan

Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis

2023

NAG2G (reaction class unknown)

dptech-corp/nag2g

SemiRetro: Semi-template framework boosts deep retrosynthesis prediction

2022

SemiRetro (reaction class unknown)

MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction

2022

MARS (reaction class unknown)

RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction

2021

RetroComposer (reaction class unknown)

uta-smile/retrocomposer

G2GT: Retrosynthesis Prediction with Graph to Graph Attention Neural Network and Self-Training

2022

G2GT (reaction class unknown)

Anonnoname/G2GT_2

Learning Graph Models for Retrosynthesis Prediction

2020

GraphRetro (reaction class unknown)

Energy-based View of Retrosynthesis

2020

Dual-TF (reaction class unknown)

UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment

2024

UAlign (reaction class unknown)

zengkaipeng/UAlign

State-of-the-Art Augmented NLP Transformer models for direct and single-step retrosynthesis

2020

Augmented Transformer (reaction class unknown)

bigchem/synthesis

Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction

2021

Graph2SMILES-D-GCN (reaction class unknown)

coleygroup/graph2smiles

Retrosynthesis Prediction with Conditional Graph Logic Network

2020

GLN

Hanjun-Dai/GLN

Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction

2021

Graph2SMILES-D-GAT (reaction class unknown)

coleygroup/graph2smiles

A Graph to Graphs Framework for Retrosynthesis Prediction

2020

G2Gs

Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits

2020

MEGAN (reaction class unknown)

molecule-one/megan

Retrosynthetic reaction prediction using neural sequence-to-sequence models

2017

Expert System (reaction class as prior)

pandegroup/reaction_prediction_seq2seq

USPTO-50k

Performance Over Time

Edit Benchmark Results

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Top Performing Models

All Papers (23)

Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis

UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment

MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction

RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction

SemiRetro: Semi-template framework boosts deep retrosynthesis prediction

Energy-based View of Retrosynthesis

Learning Graph Models for Retrosynthesis Prediction

Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits

Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis

SemiRetro: Semi-template framework boosts deep retrosynthesis prediction

MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction

RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction

G2GT: Retrosynthesis Prediction with Graph to Graph Attention Neural Network and Self-Training

Learning Graph Models for Retrosynthesis Prediction

Energy-based View of Retrosynthesis

UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment

State-of-the-Art Augmented NLP Transformer models for direct and single-step retrosynthesis

Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction

Retrosynthesis Prediction with Conditional Graph Logic Network

Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction

A Graph to Graphs Framework for Retrosynthesis Prediction

Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits

Retrosynthetic reaction prediction using neural sequence-to-sequence models

Model	Paper	Top-1 accuracy	Date
NAG2G (reaction class as prior)	Node-Aligned Graph-to-Graph (NAG2G): Elevating Te…	67.20	2023-09-27
UAlign (reaction class as prior)	UAlign: Pushing the Limit of Template-free Retros…	66.40	2024-03-25
MARS (reaction class as prior)	MARS: A Motif-based Autoregressive Model for Retr…	66.20	2022-09-27
RetroComposer (reaction class as prior)	RetroComposer: Composing Templates for Template-B…	65.90	2021-12-20
SemiRetro (reaction class as prior)	SemiRetro: Semi-template framework boosts deep re…	65.80	2022-02-12
Dual-TF (reaction class as prior)	Energy-based View of Retrosynthesis	65.70	2020-07-14
GraphRetro (reaction class as prior)	Learning Graph Models for Retrosynthesis Predicti…	63.90	2021-06-04
MEGAN (reaction class as prior)	Molecule Edit Graph Attention Network: Modeling C…	60.70	2020-06-27
NAG2G (reaction class unknown)	Node-Aligned Graph-to-Graph (NAG2G): Elevating Te…	55.10	2023-09-27
SemiRetro (reaction class unknown)	SemiRetro: Semi-template framework boosts deep re…	54.90	2022-02-12
MARS (reaction class unknown)	MARS: A Motif-based Autoregressive Model for Retr…	54.60	2022-09-27
RetroComposer (reaction class unknown)	RetroComposer: Composing Templates for Template-B…	54.40	2021-12-20
G2GT (reaction class unknown)	G2GT: Retrosynthesis Prediction with Graph to Gra…	54.10	2022-04-19
GraphRetro (reaction class unknown)	Learning Graph Models for Retrosynthesis Predicti…	53.70	2021-06-04
Dual-TF (reaction class unknown)	Energy-based View of Retrosynthesis	53.60	2020-07-14
UAlign (reaction class unknown)	UAlign: Pushing the Limit of Template-free Retros…	53.50	2024-03-25
Augmented Transformer (reaction class unknown)	State-of-the-Art Augmented NLP Transformer models…	53.50	2020-03-05
Graph2SMILES-D-GCN (reaction class unknown)	Permutation invariant graph-to-sequence model for…	52.90	2021-10-19
GLN	Retrosynthesis Prediction with Conditional Graph …	52.50	2020-01-06
Graph2SMILES-D-GAT (reaction class unknown)	Permutation invariant graph-to-sequence model for…	51.20	2021-10-19
G2Gs	A Graph to Graphs Framework for Retrosynthesis Pr…	48.90	2020-03-28
MEGAN (reaction class unknown)	Molecule Edit Graph Attention Network: Modeling C…	48.10	2020-06-27
Expert System (reaction class as prior)	Retrosynthetic reaction prediction using neural s…	35.20	2017-06-06