Molecular Property Prediction On Bbbp 1

Metrics

ROC-AUC

Results

Performance results of various models on this benchmark

		Paper Title	Repository
DumplingGNN	96.4	Dumpling GNN: Hybrid GNN Enables Better ADC Payload Activity Prediction Based on Chemical Structure	-
ChemBFN	95.74	A Bayesian Flow Network Framework for Chemistry Tasks
MTL-BERT	93.0	Pushing the boundaries of molecular property prediction for drug discovery with multitask learning BERT enhanced by SMILES enumeration	-
XGBoost	90.5	Accurate ADMET Prediction with XGBoost
SELFormer	90.2	SELFormer: Molecular Representation Learning via SELFIES Language Models
STL-BERT	89.6	Pushing the boundaries of molecular property prediction for drug discovery with multitask learning BERT enhanced by SMILES enumeration	-
Cano-BERT	89.2	Pushing the boundaries of molecular property prediction for drug discovery with multitask learning BERT enhanced by SMILES enumeration	-
AttrMasking	89.2	Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development
S-CGIB	88.75±0.49	Pre-training Graph Neural Networks on Molecules by Using Subgraph-Conditioned Graph Information Bottleneck	-
AttentiveFP	85.5	Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development
MolXPT	80.5 ± 0.5	MolXPT: Wrapping Molecules with Text for Generative Pre-training
Deep-CBN	75.8	Integrating convolutional layers and biformer network with forward-forward and backpropagation training	-
SMA	75.0	Self-Guided Masked Autoencoders for Domain-Agnostic Self-Supervised Learning
SPMM	73.3	Bidirectional Generation of Structure and Properties Through a Single Molecular Foundation Model
Uni-Mol	72.9	Uni-Mol: A Universal 3D Molecular Representation Learning Framework	-
Uni-Mol	72.9	Galactica: A Large Language Model for Science
ChemBERTa-2 (MTR-77M)	72.8	ChemBERTa-2: Towards Chemical Foundation Models
ChemRL-GEM	72.4	ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction	-
D-MPNN	71.0	Analyzing Learned Molecular Representations for Property Prediction
GROVER (base)	70.0	Self-Supervised Graph Transformer on Large-Scale Molecular Data

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Molecular Property Prediction On Bbbp 1

Metrics

Results