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SotA/Medical/Atomistic Description/Tox21

Atomistic Description on Tox21

Metric: ROC-AUC (higher is better)

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#Model↕ROC-AUC▼Extra DataPaperDate↕Code
1Deep-CBN92.4No--Code
2BioAct-Het89.8No--Code
3IterRefLSTM83NoLow Data Drug Discovery with One-shot Learning2016-11-10-
4Uni-Mol79.6NoGalactica: A Large Language Model for Science2022-11-16Code
5Uni-Mol79.6NoGalactica: A Large Language Model for Science2022-11-16Code
6ChemRL-GEM78.1NoChemRL-GEM: Geometry Enhanced Molecular Represen...2021-06-11-
7PretrainGNN78.1NoStrategies for Pre-training Graph Neural Networks2019-05-29Code
8Autogluon77.84NoAutoGluon-Tabular: Robust and Accurate AutoML fo...2020-03-13Code
9MolXPT77.1NoMolXPT: Wrapping Molecules with Text for Generat...2023-05-18Code
10D-MPNN75.9NoAnalyzing Learned Molecular Representations for ...2019-04-02Code
11N-GramXGB75.8NoN-Gram Graph: Simple Unsupervised Representation...2018-06-24Code
12N-GramRF74.3NoN-Gram Graph: Simple Unsupervised Representation...2018-06-24Code
13GROVER (base)74.3NoSelf-Supervised Graph Transformer on Large-Scale...2020-06-18Code
14GROVER (large)73.5NoSelf-Supervised Graph Transformer on Large-Scale...2020-06-18Code
15GAL 120B68.9NoGalactica: A Large Language Model for Science2022-11-16Code
16GAL 30B68.5NoGalactica: A Large Language Model for Science2022-11-16Code
17GAL 6.7B63.9NoGalactica: A Large Language Model for Science2022-11-16Code
18GAL 1.3B60.6NoGalactica: A Large Language Model for Science2022-11-16Code
19GAL 125M54.3NoGalactica: A Large Language Model for Science2022-11-16Code