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miscellaneous-13

Molecular Property Prediction

3260 papers • 126 benchmarks • 313 datasets

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

(Image credit: Papersgraph)

Benchmarks

These leaderboards are used to track progress in molecular-property-prediction-53

Trend

Dataset

Best Model

Actions

BBBP

BBBP

ClinTox

ClinTox

Tox21

Tox21

Libraries

i

Use these libraries to find molecular-property-prediction-53 models and implementations

PaddlePaddle/PaddleHelix

2 papers 795

Datasets

MoleculeNet

QM9

Tox21

QM7

BACE (β-secretase enzyme)

BACE (β-secretase enzyme)

BBBP (Blood-Brain Barrier Penetration)

BBBP (Blood-Brain Barrier Penetration)

Subtasks

3D Geometry Prediction NMR J-coupling Odor Descriptor Prediction mixture property prediction

Most implemented papers

Content

Introduction Benchmarks Datasets Subtasks Libraries Papers

SIDER

SIDER

BACE

BACE

Lipophilicity

Lipophilicity

FreeSolv

FreeSolv

HIV dataset

HIV dataset

QM7

QM7

QM8

QM8

QM9

QM9

ToxCast

ToxCast

ESOL

ESOL

MoleculeNet

MoleculeNet

MUV

MUV

Clearance

Clearance

HIV

HIV

PCBA

PCBA

graphcore/ogb-lsc-pcqm4mv2

2 papers 60

SIDER

SIDER

HIV (Human Immunodeficiency Virus)

HIV (Human Immunodeficiency Virus)

clintox

ToxCast (Toxicity Forecaster)

ToxCast (Toxicity Forecaster)

Adding a benchmark result helps the community track progress.

Molecular Property Prediction | State-of-the-Art