Molecular Property Prediction on clintox

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	99.2	No	-	-	Code
2	ChemBFN	99.18	No	A Bayesian Flow Network Framework for Chemistry ...	2024-07-28	Code
3	Uni-Mol	91.9	No	-	-	Code
4	SPMM	91	No	Bidirectional Generation of Structure and Proper...	2022-11-19	Code
5	D-MPNN	90.6	No	Analyzing Learned Molecular Representations for ...	2019-04-02	Code
6	ChemRL-GEM	90.1	No	ChemRL-GEM: Geometry Enhanced Molecular Represen...	2021-06-11	-
7	N-GramXGB	87.5	No	N-Gram Graph: Simple Unsupervised Representation...	2018-06-24	Code
8	GAL 120B	82.6	No	Galactica: A Large Language Model for Science	2022-11-16	Code
9	GAL 30B	82.2	No	Galactica: A Large Language Model for Science	2022-11-16	Code
10	GROVER (base)	81.2	No	Self-Supervised Graph Transformer on Large-Scale...	2020-06-18	Code
11	GAL 6.7B	78.4	No	Galactica: A Large Language Model for Science	2022-11-16	Code
12	N-GramRF	77.5	No	N-Gram Graph: Simple Unsupervised Representation...	2018-06-24	Code
13	GROVER (large)	76.2	No	Self-Supervised Graph Transformer on Large-Scale...	2020-06-18	Code
14	PretrainGNN	72.6	No	Strategies for Pre-training Graph Neural Networks	2019-05-29	Code
15	GAL 1.3B	58.9	No	Galactica: A Large Language Model for Science	2022-11-16	Code
16	ChemBERTa-2 (MTR-77M)	56.3	No	ChemBERTa-2: Towards Chemical Foundation Models	2022-09-05	Code
17	GAL 125M	51.8	No	Galactica: A Large Language Model for Science	2022-11-16	Code

#1Deep-CBN
99.2
ROC-AUC
No paperCode
#2ChemBFNSOTA
99.18
ROC-AUC· 2024-07-28
A Bayesian Flow Network Framework for Chemistry Tasks Code
#3Uni-Mol
91.9
ROC-AUC
No paperCode
#4SPMMSOTA
91
ROC-AUC· 2022-11-19
Bidirectional Generation of Structure and Properties Through a Single Molecular Foundation Model Code
#5D-MPNNSOTA
90.6
ROC-AUC· 2019-04-02
Analyzing Learned Molecular Representations for Property Prediction Code
#6ChemRL-GEM
90.1
ROC-AUC· 2021-06-11
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction
#7N-GramXGBSOTA
87.5
ROC-AUC· 2018-06-24
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules Code
#8GAL 120B
82.6
ROC-AUC· 2022-11-16
Galactica: A Large Language Model for Science Code
#9GAL 30B
82.2
ROC-AUC· 2022-11-16
Galactica: A Large Language Model for Science Code
#10GROVER (base)
81.2
ROC-AUC· 2020-06-18
Self-Supervised Graph Transformer on Large-Scale Molecular Data Code
#11GAL 6.7B
78.4
ROC-AUC· 2022-11-16
Galactica: A Large Language Model for Science Code
#12N-GramRF
77.5
ROC-AUC· 2018-06-24
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules Code
#13GROVER (large)
76.2
ROC-AUC· 2020-06-18
Self-Supervised Graph Transformer on Large-Scale Molecular Data Code
#14PretrainGNN
72.6
ROC-AUC· 2019-05-29
Strategies for Pre-training Graph Neural Networks Code
#15GAL 1.3B
58.9
ROC-AUC· 2022-11-16
Galactica: A Large Language Model for Science Code
#16ChemBERTa-2 (MTR-77M)
56.3
ROC-AUC· 2022-09-05
ChemBERTa-2: Towards Chemical Foundation Models Code
#17GAL 125M
51.8
ROC-AUC· 2022-11-16
Galactica: A Large Language Model for Science Code