Single-step retrosynthesis

Benchmarks archive 2025-07-28

1 leaderboard table shown for this task, 1 with rows (a “benchmark” on this site is a table with at least one row, as on /sota), ordered by row count. “Best model” is the first row in the archive's own order at snapshot; nothing is re-ranked here and metric direction is not recorded in the archive. PwC's Trend sparklines are not in the archive, so that column is omitted.

Syntology column: samples harvested from the paper's repositories and executed on synthesized fixtures; “ran” is not a correctness claim and does not order the table. A dash means no Syntology record for that paper, not a recorded non-run. Read from the graph 2026-09-24.

Libraries

Not in the archive: the export carries no per-task library table, so there is nothing to show at snapshot 2025-07-28.

Datasets archive 2025-07-28

1 dataset whose archive record lists this task, ordered by the archive's paper count.

Subtasks archive 2025-07-28

No subtask under this task in the archive's task tree.

Most implemented papers archive 2025-07-28

22 shown of 22 papers with code (34 tagged with this task in all), ordered by repositories listed in the archive, not by stars (the archive holds no stars, so PwC's “Social” and “Latest” sorts cannot be reproduced). Papers without a page here are shown as plain text.

• RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNets
  26 Jun 2024 2 repositories listed
  Single-step retrosynthesis aims to predict a set of reactions that lead to the creation of a target molecule, which is a crucial task in molecular discovery.
• UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment
  25 Mar 2024 1 repository listed
  Single-step retrosynthesis prediction, a crucial step in the planning process, has witnessed a surge in interest in recent years due to advancements in AI for science.
• Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis
  27 Sep 2023 1 repository listed Syntology ran 3 of 3 samples · 0 unverified · 3 pointer-only (licence)
  Single-step retrosynthesis (SSR) in organic chemistry is increasingly benefiting from deep learning (DL) techniques in computer-aided synthesis design.
• RetroBridge: Modeling Retrosynthesis with Markov Bridges
  30 Aug 2023 1 repository listed Syntology ran 6 of 8 samples · 2 unverified · 8 pointer-only (licence)
  Retrosynthesis planning is a fundamental challenge in chemistry which aims at designing reaction pathways from commercially available starting materials to a target molecule.
• O-GNN: Incorporating Ring Priors into Molecular Modeling
  1 May 2023 1 repository listed
  Despite the recent success of molecular modeling with graph neural networks (GNNs), few models explicitly take rings in compounds into consideration, consequently limiting the expressiveness of the models.
• FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning
  30 Sep 2022 1 repository listed Syntology ran 5 of 16 samples · 11 unverified · 16 pointer-only (licence)
  Current strategies use a decoupled approach of single-step retrosynthesis models and search algorithms, taking only the product as the input to predict the reactants for each planning step and ignoring valuable context…
• Modeling Diverse Chemical Reactions for Single-step Retrosynthesis via Discrete Latent Variables
  10 Aug 2022 1 repository listed
  The goal of single-step retrosynthesis is to identify the possible reactants that lead to the synthesis of the target product in one reaction.
• G2GT: Retrosynthesis Prediction with Graph to Graph Attention Neural Network and Self-Training
  19 Apr 2022 1 repository listed
  Retrosynthesis prediction is one of the fundamental challenges in organic chemistry and related fields.
• Root-aligned SMILES: A Tight Representation for Chemical Reaction Prediction
  22 Mar 2022 1 repository listed Syntology ran 1 of 1 samples · 0 unverified
  Chemical reaction prediction, involving forward synthesis and retrosynthesis prediction, is a fundamental problem in organic synthesis.
• Chemformer: a pre-trained transformer for computational chemistry
  31 Jan 2022 1 repository listed
  We also improve on existing approaches for a molecular optimisation task and show that Chemformer can optimise on multiple discriminative tasks simultaneously.
• Improving Few- and Zero-Shot Reaction Template Prediction Using Modern Hopfield Networks
  15 Jan 2022 1 repository listed
  Finding synthesis routes for molecules of interest is essential in the discovery of new drugs and materials.
• RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction
  20 Dec 2021 1 repository listed
  To overcome this limitation, we propose an innovative retrosynthesis prediction framework that can compose novel templates beyond training templates.
• Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction
  19 Oct 2021 1 repository listed Syntology ran 0 of 6 samples · 6 unverified
  Synthesis planning and reaction outcome prediction are two fundamental problems in computer-aided organic chemistry for which a variety of data-driven approaches have emerged.
• RetroPrime: A Diverse, plausible and Transformer-based method for Single-Step retrosynthesis predictions
  15 Sep 2021 1 repository listed
  RetroPrime achieves the Top-1 accuracy of 64.
• Deep Retrosynthetic Reaction Prediction using Local Reactivity and Global Attention
  5 Aug 2021 1 repository listed
  Our model shows a promising 89.
• Dual-view Molecule Pre-training
  17 Jun 2021 1 repository listed
  After pre-training, we can use either the Transformer branch (this one is recommended according to empirical results), the GNN branch, or both for downstream tasks.
• Modern Hopfield Networks for Few- and Zero-Shot Reaction Template Prediction
  7 Apr 2021 1 repository listed
  Finding synthesis routes for molecules of interest is an essential step in the discovery of new drugs and materials.
• Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits
  27 Jun 2020 1 repository listed Syntology ran 0 of 6 samples · 6 unverified
  The central challenge in automated synthesis planning is to be able to generate and predict outcomes of a diverse set of chemical reactions.
• State-of-the-Art Augmented NLP Transformer models for direct and single-step retrosynthesis
  5 Mar 2020 1 repository listed
  We investigated the effect of different training scenarios on predicting the (retro)synthesis of chemical compounds using a text-like representation of chemical reactions (SMILES) and Natural Language Processing neural…
• Retrosynthesis Prediction with Conditional Graph Logic Network
  6 Jan 2020 1 repository listed Syntology ran 0 of 4 samples · 4 unverified
  Retrosynthesis is one of the fundamental problems in organic chemistry.
• Computer-Assisted Retrosynthesis Based on Molecular Similarity
  16 Nov 2017 1 repository listed
  We demonstrate molecular similarity to be a surprisingly effective metric for proposing and ranking one-step retrosynthetic disconnections based on analogy to precedent reactions.
• Retrosynthetic reaction prediction using neural sequence-to-sequence models
  6 Jun 2017 1 repository listed
  We describe a fully data driven model that learns to perform a retrosynthetic reaction prediction task, which is treated as a sequence-to-sequence mapping problem.

Syntology lines on 7 of the papers shown; no Syntology record for the others (a paper without an arXiv id cannot be joined to the graph, and absence from the graph layer is not a recorded non-run). “Ran” means the sample executed on a synthesized fixture, not that the paper's result was reproduced. Read from the graph 2026-09-24.