ML Research Wiki / Benchmarks / Molecular Property Prediction / Tox21

Tox21

Molecular Property Prediction Benchmark

Performance Over Time

📊 Showing 17 results | 📏 Metric: ROC-AUC

Top Performing Models

Rank Model Paper ROC-AUC Date Code
1 IterRefLSTM Low Data Drug Discovery with One-shot Learning 83.00 2016-11-10 -
2 Uni-Mol Galactica: A Large Language Model for Science 79.60 2022-11-16 📦 paperswithcode/galai
3 ChemRL-GEM ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction 78.10 2021-06-11 -
4 PretrainGNN Strategies for Pre-training Graph Neural Networks 78.10 2019-05-29 📦 snap-stanford/pretrain-gnns 📦 snap-stanford/pretrain-gnns 📦 gnn4dr/DRKG
5 Autogluon AutoGluon-Tabular: Robust and Accurate AutoML for Structured Data 77.84 2020-03-13 📦 autogluon/autogluon 📦 jim-schwoebel/allie 📦 jianzhnie/AutoTabular
6 MolXPT MolXPT: Wrapping Molecules with Text for Generative Pre-training 77.10 2023-05-18 📦 zequnl/molxpt
7 D-MPNN Analyzing Learned Molecular Representations for Property Prediction 75.90 2019-04-02 📦 swansonk14/chemprop 📦 jbr-ai-labs/lipophilicity-prediction 📦 anonymous20201002/chemprop 📦 tingweidaniel/chemprop_atomicfp_save_depth_final
8 N-GramXGB N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules 75.80 2018-06-24 📦 chao1224/n_gram_graph
9 N-GramRF N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules 74.30 2018-06-24 📦 chao1224/n_gram_graph
10 GROVER (base) Self-Supervised Graph Transformer on Large-Scale Molecular Data 74.30 2020-06-18 📦 deepchem/deepchem 📦 tencent-ailab/grover 📦 dengjianyuan/respite_mpp

All Papers (17)