Table 1 Comparison of benchmark infrastructure available for materials design methods for several categories

MoleculeNet³⁴

✓

-

-

-

-

MatBench³³

✓

-

-

-

-

OpenCatalystProject³⁵

✓

-

-

-

-

SciML¹⁶⁹

✓

-

-

-

-

SGDML³⁷

✓

-

-

-

-

GuacaMol¹⁷⁰

✓

-

-

-

-

Alchemy¹⁷¹

✓

-

-

-

-

ML4Chem¹⁷²

✓

-

-

-

-

DGL-LifeSci¹⁷³

✓

-

-

-

-

CCCBDB¹⁷⁴

-

✓

-

-

✓

Delta-DFT²⁷

-

✓

-

-

-

SSSP¹⁷⁵

-

✓

-

-

-

OpenKIM¹⁷⁶

-

-

✓

-

-

IPR¹⁷⁷

-

-

✓

-

-

JARVIS-FF¹⁷⁸

-

-

✓

-

-

Mlearn³⁸

-

-

✓

-

-

QuantumVolume¹⁷⁹

-

-

-

✓

-

SupermarQ¹⁸⁰

-

-

-

✓

-

Olympus¹⁸¹

-

-

-

-

✓

Golem¹⁸²

-

-

-

-

✓

HTE-MC¹⁸³

-

-

-

-

✓

JARVIS-LB

✓

✓

✓

✓

✓