USPTO-50k

Dataset Information
Languages
English, French
Introduced
2016
License
Unknown
Homepage

Overview

Subset and preprocessed version of Chemical reactions from US patents (1976-Sep2016) by Daniel Lowe.
It includes 50K randomly selected reactions that was later classified into 10 reaction classes by Nadine Schneider et al.

Variants: USPTO-50k

Associated Benchmarks

This dataset is used in 1 benchmark:

Recent Benchmark Submissions

Task Model Paper Date
Single-step retrosynthesis UAlign (reaction class as prior) UAlign: Pushing the Limit of … 2024-03-25
Single-step retrosynthesis UAlign (reaction class unknown) UAlign: Pushing the Limit of … 2024-03-25
Single-step retrosynthesis NAG2G (reaction class as prior) Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free … 2023-09-27
Single-step retrosynthesis NAG2G (reaction class unknown) Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free … 2023-09-27
Single-step retrosynthesis MARS (reaction class as prior) MARS: A Motif-based Autoregressive Model … 2022-09-27
Single-step retrosynthesis MARS (reaction class unknown) MARS: A Motif-based Autoregressive Model … 2022-09-27
Single-step retrosynthesis G2GT (reaction class unknown) G2GT: Retrosynthesis Prediction with Graph … 2022-04-19
Single-step retrosynthesis SemiRetro (reaction class as prior) SemiRetro: Semi-template framework boosts deep … 2022-02-12
Single-step retrosynthesis SemiRetro (reaction class unknown) SemiRetro: Semi-template framework boosts deep … 2022-02-12
Single-step retrosynthesis RetroComposer (reaction class unknown) RetroComposer: Composing Templates for Template-Based … 2021-12-20
Single-step retrosynthesis RetroComposer (reaction class as prior) RetroComposer: Composing Templates for Template-Based … 2021-12-20
Single-step retrosynthesis Graph2SMILES-D-GCN (reaction class unknown) Permutation invariant graph-to-sequence model for … 2021-10-19
Single-step retrosynthesis Graph2SMILES-D-GAT (reaction class unknown) Permutation invariant graph-to-sequence model for … 2021-10-19
Single-step retrosynthesis GraphRetro (reaction class as prior) Learning Graph Models for Retrosynthesis … 2021-06-04
Single-step retrosynthesis GraphRetro (reaction class unknown) Learning Graph Models for Retrosynthesis … 2021-06-04
Single-step retrosynthesis Dual-TF (reaction class unknown) Energy-based View of Retrosynthesis 2020-07-14
Single-step retrosynthesis Dual-TF (reaction class as prior) Energy-based View of Retrosynthesis 2020-07-14
Single-step retrosynthesis MEGAN (reaction class as prior) Molecule Edit Graph Attention Network: … 2020-06-27
Single-step retrosynthesis MEGAN (reaction class unknown) Molecule Edit Graph Attention Network: … 2020-06-27
Single-step retrosynthesis G2Gs A Graph to Graphs Framework … 2020-03-28

Research Papers

Recent papers with results on this dataset: