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Tox21

archive 2025-07-28

The Tox21 data set comprises 12,060 training samples and 647 test samples that represent chemical compounds. There are 801 "dense features" that represent chemical descriptors, such as molecular weight, solubility or surface area, and 272,776 "sparse features" that represent chemical substructures (ECFP10, DFS6, DFS8; stored in Matrix Market Format ). Machine learning methods can either use sparse or dense data or combine them. For each sample there are 12 binary labels that represent the outcome (active/inactive) of 12 different toxicological experiments. Note that the label matrix contains many missing values (NAs). The original data source and Tox21 challenge site is https://tripod.nih.gov/tox21/challenge/.

Source: Tox21 Machine Learning Data Set Image Source: https://www.frontiersin.org/articles/10.3389/fenvs.2015.00080/full

HomepageBenchmarksPapers JSON

Benchmarks archive 2025-07-28

All 4 leaderboards whose dataset resolves to this page shown (sort by any header). "First row" is the archive's own first row at snapshot, in the archive's row order; nothing here re-ranks and metric direction is not asserted.

First row (archive order)PaperCode
Molecular Property Prediction Tox21 Deep-CBN ROC-AUC 92.4 Integrating convolutional layers and biformer network... akianfar/Deep-CBN 20 Compare
Drug Discovery Tox21 elEmBERT-V1 AUC 0.961 Structure to Property: Chemical Element Embeddings and a... dmamur/elembert 11 Compare
Graph Classification Tox21 GMT ROC-AUC 77.3 Accurate Learning of Graph Representations with Graph... JinheonBaek/GMT 3 Compare
Graph Regression Tox21 CensNet AUC@80%Train 0.78 CensNet: Convolution with Edge-Node Switching in Graph... — 3 Compare

Papers archive 2025-07-28

27 shown of 27 papers with a leaderboard row on this dataset's benchmarks, newest first. The archive's own "papers using this dataset" list was never published, so this is the benchmark-backed subset; the archive's count for this dataset is 30. The Syntology column is from Syntology's graph (read 2026-09-24), stated per sample; it is not part of any archive number.

DateSamples run Syntology
Integrating convolutional layers and biformer network with forward-forward and backpropagation training 1 1 28 Feb 2025 not harvested
Pre-training Graph Neural Networks on Molecules by Using Subgraph-Conditioned Graph Information Bottleneck 1 1 20 Feb 2025 not harvested
Perforated Backpropagation: A Neuroscience Inspired Extension to Artificial Neural Networks 1 1 29 Jan 2025 not harvested
Fine-tuning Graph Neural Networks by Preserving Graph Generative Patterns 1 1 21 Dec 2023 ran 13 of 13 samples (0 unverified; 13 pointer-only for licence)
BioAct-Het: A Heterogeneous Siamese Neural Network for Bioactivity Prediction Using Novel Bioactivity Representatio 1 1 15 Oct 2023 not harvested
Structure to Property: Chemical Element Embeddings and a Deep Learning Approach for Accurate Prediction of Chemical Properties 1 1 17 Sep 2023 not harvested
GIT-Mol: A Multi-modal Large Language Model for Molecular Science with Graph, Image, and Text 1 1 14 Aug 2023 ran 1 of 1 samples (0 unverified)
MolXPT: Wrapping Molecules with Text for Generative Pre-training 1 1 18 May 2023 not harvested
Galactica: A Large Language Model for Science 1 6 16 Nov 2022 ran 0 of 2 samples (2 unverified)
Uni-Mol: A Universal 3D Molecular Representation Learning Framework 1 1 8 Sep 2022 not harvested
Fine-Tuning Graph Neural Networks via Graph Topology induced Optimal Transport 1 1 20 Mar 2022 ran 0 of 2 samples (2 unverified)
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction 0 1 11 Jun 2021 not harvested
Accurate Learning of Graph Representations with Graph Multiset Pooling 1 1 23 Feb 2021 ran 4 of 5 samples (1 unverified; 5 pointer-only for licence)
TrimNet: learning molecular representation from triplet messages for biomedicine 1 1 4 Nov 2020 not harvested
Self-Supervised Graph Transformer on Large-Scale Molecular Data 3 2 18 Jun 2020 not harvested
AutoGluon-Tabular: Robust and Accurate AutoML for Structured Data 7 1 13 Mar 2020 ran 0 of 11 samples (11 unverified)
CensNet: Convolution with Edge-Node Switching in Graph Neural Networks 0 3 10 Aug 2019 not harvested
All SMILES Variational Autoencoder 0 1 30 May 2019 not harvested
Strategies for Pre-training Graph Neural Networks 11 2 29 May 2019 ran 10 of 14 samples (4 unverified; 2 pointer-only for licence)
Analyzing Learned Molecular Representations for Property Prediction 4 1 2 Apr 2019 ran 3 of 15 samples (12 unverified)
Relational Pooling for Graph Representations 1 1 6 Mar 2019 ran 2 of 3 samples (1 unverified; 3 pointer-only for licence)
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules 1 2 24 Jun 2018 ran 0 of 14 samples (14 unverified)
ToxicBlend: Virtual Screening of Toxic Compounds with Ensemble Predictors 0 1 12 Jun 2018 not harvested
Learning Graph-Level Representation for Drug Discovery 2 1 12 Sep 2017 not harvested
Self-Normalizing Neural Networks 13 1 8 Jun 2017 ran 1 of 1 samples (0 unverified)
Low Data Drug Discovery with One-shot Learning 0 1 10 Nov 2016 not harvested
Convolutional Networks on Graphs for Learning Molecular Fingerprints 8 1 30 Sep 2015 ran 0 of 26 samples (26 unverified; 1 pointer-only for licence)

Dataset loaders archive 2025-07-28

No loader listed in the archive.

Tasks archive 2025-07-28

Graph ClassificationDrug DiscoveryGraph RegressionMolecular Property PredictionMolecular Property Prediction (1-shot))

License archive 2025-07-28

No licence recorded in the archive. Absence here is not a statement about the dataset's terms.

Modalities archive 2025-07-28

No modality tagged.

Languages archive 2025-07-28

No language tagged.

Variants archive 2025-07-28

  • Tox21
  • Tox21

2 variant names, as the archive lists them.

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