Table 2 Table of common benchmark datasets for graph learning tasks.

QM7⁸⁹

7165

1

R

DFT quantum calculations

QM7b⁹⁰

7211

13

R

DFT quantum calculations

QM9⁶²

133,885

12

R

DFT quantum calculations

PDBBind⁹¹

23,496

1

R

protein binding affinity

MD17^92,93

>100,000

≥1

R

molecular dynamics trajectories

FreeSolv⁹⁴

643

1

R

solvation free energy

Lipop⁹⁵

4200

1

R

lipophilicity

Tox21⁹⁵

8014

12

C

qualitative toxicity measurement

ToxCast⁹⁶

8615

617

C

qualitative toxicity measurement

BBBP⁹⁷

2053

1

C

blood–brain barrier penetration

HIV⁹⁵

41,913

1

C

inhibition to virus HIV

SIDER^98,99

1427

27

C

adverse drug reaction

MP¹⁰⁰

~144,595

≥1

R, C

Materials Project (MP)

OQMD¹⁰¹

~1,022,603

≥1

R, C

Open Quantum Materials Database

OC20¹⁰²

~133,934,018

≥1

R

Open Catalyst Project