Atomistic Description on BBBP

Metric: ROC-AUC (higher is better)

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#	Model↕	ROC-AUC▼	Extra Data	Paper	Date↕	Code
1	DumplingGNN	96.4	No	Dumpling GNN: Hybrid GNN Enables Better ADC Payl...	2024-09-23	-
2	ChemBFN	95.74	No	A Bayesian Flow Network Framework for Chemistry ...	2024-07-28	Code
3	MTL-BERT	93	Yes	-	-	Code
4	XGBoost	90.5	No	Accurate ADMET Prediction with XGBoost	2022-04-15	Code
5	SELFormer	90.2	No	SELFormer: Molecular Representation Learning via...	2023-04-10	Code
6	STL-BERT	89.6	Yes	-	-	Code
7	AttrMasking	89.2	No	Therapeutics Data Commons: Machine Learning Data...	2021-02-18	Code
8	Cano-BERT	89.2	Yes	-	-	Code
9	AttentiveFP	85.5	No	Therapeutics Data Commons: Machine Learning Data...	2021-02-18	Code
10	Deep-CBN	75.8	No	-	-	Code
11	SMA	75	No	Self-Guided Masked Autoencoders for Domain-Agnos...	2024-02-22	Code
12	SPMM	73.3	No	Bidirectional Generation of Structure and Proper...	2022-11-19	Code
13	Uni-Mol	72.9	No	Galactica: A Large Language Model for Science	2022-11-16	Code
14	Uni-Mol	72.9	No	Galactica: A Large Language Model for Science	2022-11-16	Code
15	ChemBERTa-2 (MTR-77M)	72.8	No	ChemBERTa-2: Towards Chemical Foundation Models	2022-09-05	Code
16	ChemRL-GEM	72.4	No	ChemRL-GEM: Geometry Enhanced Molecular Represen...	2021-06-11	-
17	D-MPNN	71	No	Analyzing Learned Molecular Representations for ...	2019-04-02	Code
18	GROVER (base)	70	No	Self-Supervised Graph Transformer on Large-Scale...	2020-06-18	Code
19	N-GramRF	69.7	No	N-Gram Graph: Simple Unsupervised Representation...	2018-06-24	Code
20	GROVER (large)	69.5	No	Self-Supervised Graph Transformer on Large-Scale...	2020-06-18	Code
21	N-GramXGB	69.1	No	N-Gram Graph: Simple Unsupervised Representation...	2018-06-24	Code
22	PretrainGNN	68.7	No	Strategies for Pre-training Graph Neural Networks	2019-05-29	Code
23	GAL 120B	66.1	No	Galactica: A Large Language Model for Science	2022-11-16	Code
24	GAL 1.3B	60.4	No	Galactica: A Large Language Model for Science	2022-11-16	Code
25	GAL 30B	59.6	No	Galactica: A Large Language Model for Science	2022-11-16	Code
26	GAL 6.7B	53.5	No	Galactica: A Large Language Model for Science	2022-11-16	Code
27	GAL 125M	39.3	No	Galactica: A Large Language Model for Science	2022-11-16	Code

#1DumplingGNNSOTA
96.4
ROC-AUC· 2024-09-23
Dumpling GNN: Hybrid GNN Enables Better ADC Payload Activity Prediction Based on Chemical Structure
#2ChemBFNSOTA
95.74
ROC-AUC· 2024-07-28
A Bayesian Flow Network Framework for Chemistry Tasks Code
#3MTL-BERT
93
ROC-AUC· Extra Data
No paperCode
#4XGBoostSOTA
90.5
ROC-AUC· 2022-04-15
Accurate ADMET Prediction with XGBoost Code
#5SELFormer
90.2
ROC-AUC· 2023-04-10
SELFormer: Molecular Representation Learning via SELFIES Language Models Code
#6STL-BERT
89.6
ROC-AUC· Extra Data
No paperCode
#7AttrMaskingSOTA
89.2
ROC-AUC· 2021-02-18
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Code
#8Cano-BERT
89.2
ROC-AUC· Extra Data
No paperCode
#9AttentiveFP
85.5
ROC-AUC· 2021-02-18
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Code
#10Deep-CBN
75.8
ROC-AUC
No paperCode
#11SMA
75
ROC-AUC· 2024-02-22
Self-Guided Masked Autoencoders for Domain-Agnostic Self-Supervised Learning Code
#12SPMM
73.3
ROC-AUC· 2022-11-19
Bidirectional Generation of Structure and Properties Through a Single Molecular Foundation Model Code
#13Uni-Mol
72.9
ROC-AUC· 2022-11-16
Galactica: A Large Language Model for Science Code
#14Uni-Mol
72.9
ROC-AUC· 2022-11-16
Galactica: A Large Language Model for Science Code
#15ChemBERTa-2 (MTR-77M)
72.8
ROC-AUC· 2022-09-05
ChemBERTa-2: Towards Chemical Foundation Models Code
#16ChemRL-GEM
72.4
ROC-AUC· 2021-06-11
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction
#17D-MPNNSOTA
71
ROC-AUC· 2019-04-02
Analyzing Learned Molecular Representations for Property Prediction Code
#18GROVER (base)
70
ROC-AUC· 2020-06-18
Self-Supervised Graph Transformer on Large-Scale Molecular Data Code
#19N-GramRFSOTA
69.7
ROC-AUC· 2018-06-24
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules Code
#20GROVER (large)
69.5
ROC-AUC· 2020-06-18
Self-Supervised Graph Transformer on Large-Scale Molecular Data Code
#21N-GramXGB
69.1
ROC-AUC· 2018-06-24
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules Code
#22PretrainGNN
68.7
ROC-AUC· 2019-05-29
Strategies for Pre-training Graph Neural Networks Code
#23GAL 120B
66.1
ROC-AUC· 2022-11-16
Galactica: A Large Language Model for Science Code
#24GAL 1.3B
60.4
ROC-AUC· 2022-11-16
Galactica: A Large Language Model for Science Code
#25GAL 30B
59.6
ROC-AUC· 2022-11-16
Galactica: A Large Language Model for Science Code
#26GAL 6.7B
53.5
ROC-AUC· 2022-11-16
Galactica: A Large Language Model for Science Code
#27GAL 125M
39.3
ROC-AUC· 2022-11-16
Galactica: A Large Language Model for Science Code