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SotA/Methodology/Molecular Property Prediction

Molecular Property Prediction

32 benchmarks354 papers

Molecular property prediction is the task of predicting the properties of a molecule from its structure.

Benchmarks

Molecular Property Prediction on BBBP

ROC-AUC

Molecular Property Prediction on BACE

ROC-AUCRMSE

Molecular Property Prediction on Tox21

ROC-AUC

Molecular Property Prediction on SIDER

ROC-AUC

Molecular Property Prediction on clintox

ROC-AUCMolecules (M)

Molecular Property Prediction on Lipophilicity

RMSE

Molecular Property Prediction on FreeSolv

RMSER2

Molecular Property Prediction on HIV dataset

AUC

Molecular Property Prediction on ESOL

RMSER2

Molecular Property Prediction on QM7

MAE

Molecular Property Prediction on QM8

MAE

Molecular Property Prediction on QM9

MAEavg. log MAE

Molecular Property Prediction on ToxCast

ROC-AUC

Molecular Property Prediction on MoleculeNet

AUC

Molecular Property Prediction on MUV

ROC-AUC

Molecular Property Prediction on HIV

ROC-AUC

Molecular Property Prediction on Clearance

RMSE

Molecular Property Prediction on Molecule3D test

MAERMSEValidityValidity3D

Molecular Property Prediction on Molecule3D val

MAERMSEValidityValidity3D

Molecular Property Prediction on PCBA

ROC-AUC

Molecular Property Prediction on Multi-Labelled SMILES Odors dataset

Avg. ROC-AUC