TDC ADMET Benchmarking Group

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.

Parent tasks archive 2025-07-28

Most implemented papers archive 2025-07-28

5 shown of 5 papers with code (5 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.

• Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development
  18 Feb 2021 2 repositories listed Syntology ran 1 of 1 samples · 0 unverified
  Here, we introduce Therapeutics Data Commons (TDC), the first unifying platform to systematically access and evaluate machine learning across the entire range of therapeutics.
• DeepMol: An Automated Machine and Deep Learning Framework for Computational Chemistr
  1 Jun 2024 1 repository listed
  The domain of computational chemistry has experienced a significant evolution due to the introduction of Machine Learning (ML) technologies.
• ADMET property prediction through combinations of molecular fingerprints
  29 Sep 2023 1 repository listed
  While investigating methods to predict small molecule potencies, we found random forests or support vector machines paired with extended-connectivity fingerprints (ECFP) consistently outperformed recently developed…
• Galactica: A Large Language Model for Science
  16 Nov 2022 1 repository listed Syntology ran 0 of 2 samples · 2 unverified
  We believe these results demonstrate the potential for language models as a new interface for science.
• Accurate ADMET Prediction with XGBoost
  15 Apr 2022 1 repository listed
  The absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties are important in drug discovery as they define efficacy and safety.

Syntology lines on 2 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.