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clintox

archive 2025-07-28

The ClinTox dataset compares drugs approved by the FDA and drugs that have failed clinical trials for toxicity reasons. The dataset includes two classification tasks for 1491 drug compounds with known chemical structures: (1) clinical trial toxicity (or absence of toxicity) and (2) FDA approval status.

HomepageBenchmarksPapers JSON

Benchmarks archive 2025-07-28

All 3 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 clintox Deep-CBN ROC-AUC 99.2 Integrating convolutional layers and biformer network... akianfar/Deep-CBN 20 Compare
Drug Discovery clintox BiLSTM AUC 0.97 Accelerating Drug Safety Assessment using... kvrsid/toxic 4 Compare
Graph Classification clintox G-Tuning ROC-AUC 74.64 Fine-tuning Graph Neural Networks by Preserving Graph... zjunet/G-Tuning 2 Compare

Papers archive 2025-07-28

19 shown of 19 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 19. 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
A Bayesian Flow Network Framework for Chemistry Tasks 1 1 28 Jul 2024 not harvested
Accelerating Drug Safety Assessment using Bidirectional-LSTM for SMILES Data 1 1 8 Jul 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)
Synergistic Fusion of Graph and Transformer Features for Enhanced Molecular Property Prediction 0 1 25 Aug 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
Bidirectional Generation of Structure and Properties Through a Single Molecular Foundation Model 1 1 19 Nov 2022 ran 1 of 2 samples (1 unverified)
Galactica: A Large Language Model for Science 1 5 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
ChemBERTa-2: Towards Chemical Foundation Models 2 1 5 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
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)
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules 1 2 24 Jun 2018 ran 0 of 14 samples (14 unverified)

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

  • clintox

1 variant name, as the archive lists them.

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