Chemical Reaction Prediction

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

8 shown of 8 papers with code (14 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.

• 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.
• 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.
• ReLM: Leveraging Language Models for Enhanced Chemical Reaction Prediction
  20 Oct 2023 1 repository listed Syntology ran 8 of 11 samples · 3 unverified · 11 pointer-only (licence)
  Predicting chemical reactions, a fundamental challenge in chemistry, involves forecasting the resulting products from a given reaction process.
• Graph Neural Networks-based Hybrid Framework For Predicting Particle Crushing Strength
  26 Jul 2023 1 repository listed
  Therefore, we firstly generate a dataset with 45, 000 numerical simulations and 900 particle types to facilitate the research progress of machine learning for particle crushing.
• A generalized-template-based graph neural network for accurate organic reactivity prediction
  15 Sep 2022 1 repository listed
  In addition to the built-in interpretability of the generalized reaction templates, the high score–accuracy correlation of the model allows users to assess the uncertainty of the machine predictions.
• 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.
• Chemical-Reaction-Aware Molecule Representation Learning
  21 Sep 2021 1 repository listed Syntology ran 3 of 4 samples · 1 unverified
  Molecule representation learning (MRL) methods aim to embed molecules into a real vector space.
• Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction
  6 Nov 2018 1 repository listed
  Organic synthesis is one of the key stumbling blocks in medicinal chemistry.

Syntology lines on 4 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.