clintox

Overview edit

Variants: clintox

Associated Benchmarks

This dataset is used in 3 benchmarks:

• Drug Discovery - Metrics: AUC
• Graph Classification - Metrics: ROC-AUC
• Molecular Property Prediction - Metrics: ROC-AUC, Molecules (M)

Recent Benchmark Submissions

Research Papers

Recent papers with results on this dataset:

• Pre-training Graph Neural Networks on Molecules by Using Subgraph-Conditioned Graph Information Bottleneck (2024) -
• A Bayesian Flow Network Framework for Chemistry Tasks (2024) -
• Accelerating Drug Safety Assessment using Bidirectional-LSTM for SMILES Data (2024) -
• Fine-tuning Graph Neural Networks by Preserving Graph Generative Patterns (2023) -
• Synergistic Fusion of Graph and Transformer Features for Enhanced Molecular Property Prediction (2023) -
• GIT-Mol: A Multi-modal Large Language Model for Molecular Science with Graph, Image, and Text (2023) -
• MolXPT: Wrapping Molecules with Text for Generative Pre-training (2023) -
• Bidirectional Generation of Structure and Properties Through a Single Molecular Foundation Model (2022) -
• Galactica: A Large Language Model for Science (2022) -
• ChemBERTa-2: Towards Chemical Foundation Models (2022) -
• Fine-Tuning Graph Neural Networks via Graph Topology induced Optimal Transport (2022) -
• ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction (2021) -
• Self-Supervised Graph Transformer on Large-Scale Molecular Data (2020) -
• Strategies for Pre-training Graph Neural Networks (2019) -
• Analyzing Learned Molecular Representations for Property Prediction (2019) -
• N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules (2018) -