Multi-step 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

11 shown of 11 papers with code (15 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.

• 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.
• 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.
• 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.
• Retrosynthetic Planning with Dual Value Networks
  31 Jan 2023 1 repository listed Syntology ran 4 of 8 samples · 4 unverified · 8 pointer-only (licence)
  Retrosynthesis, which aims to find a route to synthesize a target molecule from commercially available starting materials, is a critical task in drug discovery and materials design.
• MechRetro is a chemical-mechanism-driven graph learning framework for interpretable retrosynthesis prediction and pathway planning
  6 Oct 2022 1 repository listed
  Leveraging artificial intelligence for automatic retrosynthesis speeds up organic pathway planning in digital laboratories.
• 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…
• RetroGraph: Retrosynthetic Planning with Graph Search
  23 Jun 2022 1 repository listed
  We observe that the same intermediate molecules are visited many times in the searching process, and they are usually independently treated in previous tree-based methods (e.
• Retrosynthetic Planning with Experience-Guided Monte Carlo Tree Search
  11 Dec 2021 1 repository listed Syntology ran 0 of 4 samples · 4 unverified
  In retrosynthetic planning, the huge number of possible routes to synthesize a complex molecule using simple building blocks leads to a combinatorial explosion of possibilities.
• Self-Improved Retrosynthetic Planning
  9 Jun 2021 1 repository listed Syntology ran 3 of 5 samples · 2 unverified
  Our main idea is based on a self-improving procedure that trains the model to imitate successful trajectories found by itself.
• Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search
  29 Jun 2020 1 repository listed Syntology ran 0 of 1 samples · 1 unverified
  Retrosynthetic planning is a critical task in organic chemistry which identifies a series of reactions that can lead to the synthesis of a target product.

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.