</> Code with Papers by Syntology

Datasets › ToxCast (Toxicity Forecaster)

ToxCast (Toxicity Forecaster)

archive 2025-07-28

ToxCast is an initiative by the U.S. Environmental Protection Agency (EPA) aimed at predicting the potential toxicity of various chemical compounds. It involves high-throughput screening assays that evaluate thousands of chemicals across multiple biological endpoints. These endpoints cover a wide range of effects, including cell cycle disruptions, interactions with steroid receptors, and cytotoxicity.

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 ToxCast DumplingGNN ROC-AUC 78.2 Dumpling GNN: Hybrid GNN Enables Better ADC Payload... — 8 Compare
Drug Discovery ToxCast TrimNet AUC 0.777 TrimNet: learning molecular representation from triplet... yvquanli/TrimNet 5 Compare
Graph Classification ToxCast GMT ROC-AUC 65.44 Accurate Learning of Graph Representations with Graph... JinheonBaek/GMT 3 Compare
Drug Discovery ToxCast (Toxicity Forecaster) GLAM AUC 0.744 An adaptive graph learning method for automated... yvquanli/GLAM 1 Compare

Papers archive 2025-07-28

15 shown of 15 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 15. 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
Pre-training Graph Neural Networks on Molecules by Using Subgraph-Conditioned Graph Information Bottleneck 1 1 20 Feb 2025 not harvested
Dumpling GNN: Hybrid GNN Enables Better ADC Payload Activity Prediction Based on Chemical Structure 0 1 23 Sep 2024 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)
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)
Uni-Mol: A Universal 3D Molecular Representation Learning Framework 1 1 8 Sep 2022 not harvested
An adaptive graph learning method for automated molecular interactions and properties predictions 1 1 23 Jun 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
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)
Learning Graph-Level Representation for Drug Discovery 2 1 12 Sep 2017 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 DiscoveryMolecular Property Prediction

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

  • ToxCast
  • ToxCast (Toxicity Forecaster)

2 variant names, as the archive lists them.

Report a problem or propose a change · a person checks every report against the paper or source before anything changes; decisions are listed on /corrections