Molecular Property Prediction on BACE

Metric: ROC-AUC (higher is better)

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Results

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#	Model↕	ROC-AUC▼	Augmentations	Paper	Date↕	Code
1	MolXPT	88.4	No	MolXPT: Wrapping Molecules with Text for Generat...	2023-05-18	Code
2	Uni-Mol	85.7	No	-	-	Code
3	ChemRL-GEM	85.6	No	ChemRL-GEM: Geometry Enhanced Molecular Represen...	2021-06-11	-
4	PretrainGNN	84.5	No	Strategies for Pre-training Graph Neural Networks	2019-05-29	Code
5	SMA	84.3	No	Self-Guided Masked Autoencoders for Domain-Agnos...	2024-02-22	Code
6	Deep-CBN	83.6	No	-	-	Code
7	SPMM	83	No	Bidirectional Generation of Structure and Proper...	2022-11-19	Code
8	GROVER (base)	82.6	No	Self-Supervised Graph Transformer on Large-Scale...	2020-06-18	Code
9	GROVER (large)	81	No	Self-Supervised Graph Transformer on Large-Scale...	2020-06-18	Code
10	D-MPNN	80.9	No	Analyzing Learned Molecular Representations for ...	2019-04-02	Code
11	ChemBERTa-2 (MTR-77M)	79.9	No	ChemBERTa-2: Towards Chemical Foundation Models	2022-09-05	Code
12	N-GramXGB	79.1	No	N-Gram Graph: Simple Unsupervised Representation...	2018-06-24	Code
13	N-GramRF	77.9	No	N-Gram Graph: Simple Unsupervised Representation...	2018-06-24	Code
14	ChemBFN	73.56	No	A Bayesian Flow Network Framework for Chemistry ...	2024-07-28	Code
15	GAL 30B	72.7	No	Galactica: A Large Language Model for Science	2022-11-16	Code
16	GAL 120B	61.7	No	Galactica: A Large Language Model for Science	2022-11-16	Code
17	GAL 6.7B	58.4	No	Galactica: A Large Language Model for Science	2022-11-16	Code
18	GAL 1.3B	57.6	No	Galactica: A Large Language Model for Science	2022-11-16	Code
19	GAL 125M	56.1	No	Galactica: A Large Language Model for Science	2022-11-16	Code

#1MolXPTSOTA
88.4
ROC-AUC· 2023-05-18
MolXPT: Wrapping Molecules with Text for Generative Pre-training Code
#2Uni-Mol
85.7
ROC-AUC
No paperCode
#3ChemRL-GEMSOTA
85.6
ROC-AUC· 2021-06-11
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction
#4PretrainGNNSOTA
84.5
ROC-AUC· 2019-05-29
Strategies for Pre-training Graph Neural Networks Code
#5SMA
84.3
ROC-AUC· 2024-02-22
Self-Guided Masked Autoencoders for Domain-Agnostic Self-Supervised Learning Code
#6Deep-CBN
83.6
ROC-AUC
No paperCode
#7SPMM
83
ROC-AUC· 2022-11-19
Bidirectional Generation of Structure and Properties Through a Single Molecular Foundation Model Code
#8GROVER (base)
82.6
ROC-AUC· 2020-06-18
Self-Supervised Graph Transformer on Large-Scale Molecular Data Code
#9GROVER (large)
81
ROC-AUC· 2020-06-18
Self-Supervised Graph Transformer on Large-Scale Molecular Data Code
#10D-MPNNSOTA
80.9
ROC-AUC· 2019-04-02
Analyzing Learned Molecular Representations for Property Prediction Code
#11ChemBERTa-2 (MTR-77M)
79.9
ROC-AUC· 2022-09-05
ChemBERTa-2: Towards Chemical Foundation Models Code
#12N-GramXGBSOTA
79.1
ROC-AUC· 2018-06-24
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules Code
#13N-GramRF
77.9
ROC-AUC· 2018-06-24
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules Code
#14ChemBFN
73.56
ROC-AUC· 2024-07-28
A Bayesian Flow Network Framework for Chemistry Tasks Code
#15GAL 30B
72.7
ROC-AUC· 2022-11-16
Galactica: A Large Language Model for Science Code
#16GAL 120B
61.7
ROC-AUC· 2022-11-16
Galactica: A Large Language Model for Science Code
#17GAL 6.7B
58.4
ROC-AUC· 2022-11-16
Galactica: A Large Language Model for Science Code
#18GAL 1.3B
57.6
ROC-AUC· 2022-11-16
Galactica: A Large Language Model for Science Code
#19GAL 125M
56.1
ROC-AUC· 2022-11-16
Galactica: A Large Language Model for Science Code