Retrosynthesis

Description from the archive archive 2025-07-28.

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

30 shown of 57 papers with code (110 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.

• Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search
  8 Jul 2024 2 repositories listed Syntology ran 1 of 1 samples · 0 unverified
  Under this formulation, we propose Double-Ended Synthesis Planning (DESP), a novel CASP algorithm under a bidirectional graph search scheme that interleaves expansions from the target and from the goal starting…
• 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.
• Retro-fallback: retrosynthetic planning in an uncertain world
  13 Oct 2023 2 repositories listed Syntology ran 1 of 1 samples · 0 unverified
  Retrosynthesis is the task of planning a series of chemical reactions to create a desired molecule from simpler, buyable molecules.
• Learning Graph Models for Retrosynthesis Prediction
  12 Jun 2020 2 repositories listed Syntology ran 1 of 5 samples · 4 unverified · 1 pointer-only (licence)
  Retrosynthesis prediction is a fundamental problem in organic synthesis, where the task is to identify precursor molecules that can be used to synthesize a target molecule.
• DiffER: Categorical Diffusion for Chemical Retrosynthesis
  29 May 2025 1 repository listed
  Furthermore, our analyses demonstrate that accurate prediction of the SMILES sequence length is key to further boosting the performance of categorical diffusion models.
• Leveraging Large Language Models for enzymatic reaction prediction and characterization
  8 May 2025 1 repository listed
  Predicting enzymatic reactions is crucial for applications in biocatalysis, metabolic engineering, and drug discovery, yet it remains a complex and resource-intensive task.
• Leveraging Large Language Models as Knowledge-Driven Agents for Reliable Retrosynthesis Planning
  15 Jan 2025 1 repository listed
  Identifying reliable synthesis pathways in materials chemistry is a complex task, particularly in polymer science, due to the intricate and often non-unique nomenclature of macromolecules.
• GDiffRetro: Retrosynthesis Prediction with Dual Graph Enhanced Molecular Representation and Diffusion Generation
  14 Jan 2025 1 repository listed Syntology ran 1 of 6 samples · 5 unverified
  Typically, the retrosynthesis prediction involves two phases: Reaction Center Identification and Reactant Generation.
• Retrieval-Retro: Retrieval-based Inorganic Retrosynthesis with Expert Knowledge
  28 Oct 2024 1 repository listed Syntology ran 0 of 9 samples · 9 unverified · 9 pointer-only (licence)
  In this paper, we propose Retrieval-Retro for inorganic retrosynthesis planning, which implicitly extracts the precursor information of reference materials that are retrieved from the knowledge base regarding domain…
• Directly Optimizing for Synthesizability in Generative Molecular Design using Retrosynthesis Models
  16 Jul 2024 1 repository listed Syntology ran 1 of 1 samples · 0 unverified · 1 pointer-only (licence)
  Synthesizability in generative molecular design remains a pressing challenge.
• Preference Optimization for Molecule Synthesis with Conditional Residual Energy-based Models
  4 Jun 2024 1 repository listed Syntology ran 10 of 20 samples · 10 unverified
  Molecule synthesis through machine learning is one of the fundamental problems in drug discovery.
• Equivariant Denoisers Cannot Copy Graphs: Align Your Graph Diffusion Models
  27 May 2024 1 repository listed Syntology ran 8 of 16 samples · 8 unverified · 16 pointer-only (licence)
  Graph diffusion models, dominant in graph generative modeling, remain underexplored for graph-to-graph translation tasks like chemical reaction prediction.
• ReactXT: Understanding Molecular "Reaction-ship" via Reaction-Contextualized Molecule-Text Pretraining
  23 May 2024 1 repository listed Syntology ran 7 of 10 samples · 3 unverified
  To resolve the challenges above, we propose a new pretraining method, ReactXT, for reaction-text modeling, and a new dataset, OpenExp, for experimental procedure prediction.
• DirectMultiStep: Direct Route Generation for Multi-Step Retrosynthesis
  22 May 2024 1 repository listed
  Traditional computer-aided synthesis planning (CASP) methods rely on iterative single-step predictions, leading to exponential search space growth that limits efficiency and scalability.
• SynFlowNet: Design of Diverse and Novel Molecules with Synthesis Constraints
  2 May 2024 1 repository listed Syntology ran 7 of 12 samples · 5 unverified
  To address this, we introduce various strategies for learning the GFlowNet backward policy and thus demonstrate how additional constraints can be integrated into the GFlowNet MDP framework.
• A Self-feedback Knowledge Elicitation Approach for Chemical Reaction Predictions
  15 Apr 2024 1 repository listed
  The task of chemical reaction predictions (CRPs) plays a pivotal role in advancing drug discovery and material science.
• 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.
• BioT5+: Towards Generalized Biological Understanding with IUPAC Integration and Multi-task Tuning
  27 Feb 2024 1 repository listed
  However, previous efforts like BioT5 faced challenges in generalizing across diverse tasks and lacked a nuanced understanding of molecular structures, particularly in their textual representations (e.
• T-Rex: Text-assisted Retrosynthesis Prediction
  26 Jan 2024 1 repository listed Syntology ran 1 of 2 samples · 1 unverified · 2 pointer-only (licence)
  As a fundamental task in computational chemistry, retrosynthesis prediction aims to identify a set of reactants to synthesize a target molecule.
• Predictive Chemistry Augmented with Text Retrieval
  8 Dec 2023 1 repository listed Syntology ran 0 of 1 samples · 1 unverified · 1 pointer-only (licence)
  Conventionally, chemoinformatics models are trained with extensive structured data manually extracted from the literature.
• Retro-BLEU: Quantifying Chemical Plausibility of Retrosynthesis Routes through Reaction Template Sequence Analysis
  8 Nov 2023 1 repository listed Syntology ran 4 of 5 samples · 1 unverified · 5 pointer-only (licence)
  Computer-assisted methods have emerged as valuable tools for retrosynthesis analysis.
• Re-evaluating Retrosynthesis Algorithms with Syntheseus
  30 Oct 2023 1 repository listed
  Automated Synthesis Planning has recently re-emerged as a research area at the intersection of chemistry and machine learning.
• Evolutionary Retrosynthetic Route Planning
  8 Oct 2023 1 repository listed Syntology ran 5 of 5 samples · 0 unverified · 5 pointer-only (licence)
  The experimental results show that, in comparison to the Monte Carlo tree search algorithm, EA significantly reduces the number of calling single-step model by an average of 53.
• 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.
• RLSynC: Offline-Online Reinforcement Learning for Synthon Completion
  6 Sep 2023 1 repository listed
  Retrosynthesis is the process of determining the set of reactant molecules that can react to form a desired product.
• 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.
• Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models
  13 Jun 2023 1 repository listed Syntology ran 2 of 2 samples · 0 unverified
  Large Language Models (LLMs), with their remarkable task-handling capabilities and innovative outputs, have catalyzed significant advancements across a spectrum of fields.
• ChatGPT-powered Conversational Drug Editing Using Retrieval and Domain Feedback
  29 May 2023 1 repository listed Syntology ran 1 of 1 samples · 0 unverified · 1 pointer-only (licence)
  This research sheds light on the potential of ChatGPT and conversational LLMs for drug editing.
• MotifRetro: Exploring the Combinability-Consistency Trade-offs in retrosynthesis via Dynamic Motif Editing
  20 May 2023 1 repository listed
  Is there a unified framework for graph-based retrosynthesis prediction?
• 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.

Syntology lines on 18 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.