Atomistic Description on BBBP

Metric: ROC-AUC (higher is better)

LeaderboardDataset

Loading chart...

Results

Hide extra data

#	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