Molecular Property Prediction on Tox21

Metric: ROC-AUC (higher is better)

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Results

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#	Model↕	ROC-AUC▼	Augmentations	Paper	Date↕	Code
1	Deep-CBN	92.4	No	-	-	Code
2	BioAct-Het	89.8	No	-	-	Code
3	IterRefLSTM	83	No	Low Data Drug Discovery with One-shot Learning	2016-11-10	-
4	Uni-Mol	79.6	No	Galactica: A Large Language Model for Science	2022-11-16	Code
5	Uni-Mol	79.6	No	Galactica: A Large Language Model for Science	2022-11-16	Code
6	ChemRL-GEM	78.1	No	ChemRL-GEM: Geometry Enhanced Molecular Represen...	2021-06-11	-
7	PretrainGNN	78.1	No	Strategies for Pre-training Graph Neural Networks	2019-05-29	Code
8	Autogluon	77.84	No	AutoGluon-Tabular: Robust and Accurate AutoML fo...	2020-03-13	Code
9	MolXPT	77.1	No	MolXPT: Wrapping Molecules with Text for Generat...	2023-05-18	Code
10	D-MPNN	75.9	No	Analyzing Learned Molecular Representations for ...	2019-04-02	Code
11	N-GramXGB	75.8	No	N-Gram Graph: Simple Unsupervised Representation...	2018-06-24	Code
12	N-GramRF	74.3	No	N-Gram Graph: Simple Unsupervised Representation...	2018-06-24	Code
13	GROVER (base)	74.3	No	Self-Supervised Graph Transformer on Large-Scale...	2020-06-18	Code
14	GROVER (large)	73.5	No	Self-Supervised Graph Transformer on Large-Scale...	2020-06-18	Code
15	GAL 120B	68.9	No	Galactica: A Large Language Model for Science	2022-11-16	Code
16	GAL 30B	68.5	No	Galactica: A Large Language Model for Science	2022-11-16	Code
17	GAL 6.7B	63.9	No	Galactica: A Large Language Model for Science	2022-11-16	Code
18	GAL 1.3B	60.6	No	Galactica: A Large Language Model for Science	2022-11-16	Code
19	GAL 125M	54.3	No	Galactica: A Large Language Model for Science	2022-11-16	Code

#1Deep-CBN
92.4
ROC-AUC
No paperCode
#2BioAct-Het
89.8
ROC-AUC
No paperCode
#3IterRefLSTMSOTA
83
ROC-AUC· 2016-11-10
Low Data Drug Discovery with One-shot Learning
#4Uni-Mol
79.6
ROC-AUC· 2022-11-16
Galactica: A Large Language Model for Science Code
#5Uni-Mol
79.6
ROC-AUC· 2022-11-16
Galactica: A Large Language Model for Science Code
#6ChemRL-GEM
78.1
ROC-AUC· 2021-06-11
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction
#7PretrainGNN
78.1
ROC-AUC· 2019-05-29
Strategies for Pre-training Graph Neural Networks Code
#8Autogluon
77.84
ROC-AUC· 2020-03-13
AutoGluon-Tabular: Robust and Accurate AutoML for Structured Data Code
#9MolXPT
77.1
ROC-AUC· 2023-05-18
MolXPT: Wrapping Molecules with Text for Generative Pre-training Code
#10D-MPNN
75.9
ROC-AUC· 2019-04-02
Analyzing Learned Molecular Representations for Property Prediction Code
#11N-GramXGB
75.8
ROC-AUC· 2018-06-24
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules Code
#12N-GramRF
74.3
ROC-AUC· 2018-06-24
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules Code
#13GROVER (base)
74.3
ROC-AUC· 2020-06-18
Self-Supervised Graph Transformer on Large-Scale Molecular Data Code
#14GROVER (large)
73.5
ROC-AUC· 2020-06-18
Self-Supervised Graph Transformer on Large-Scale Molecular Data Code
#15GAL 120B
68.9
ROC-AUC· 2022-11-16
Galactica: A Large Language Model for Science Code
#16GAL 30B
68.5
ROC-AUC· 2022-11-16
Galactica: A Large Language Model for Science Code
#17GAL 6.7B
63.9
ROC-AUC· 2022-11-16
Galactica: A Large Language Model for Science Code
#18GAL 1.3B
60.6
ROC-AUC· 2022-11-16
Galactica: A Large Language Model for Science Code
#19GAL 125M
54.3
ROC-AUC· 2022-11-16
Galactica: A Large Language Model for Science Code