Skip to main content
. 2022 Oct 17;14:70. doi: 10.1186/s13321-022-00652-1

Table 2.

Dataset description

Dataset Graph size Data file size (GB)
#Graphs #Nodes #Edges #Avg1 CSV Pickle ADIOS
PCQM4Mv2 3.6 M 105.8 M 214.6 M 29.4 0.16 34 22
AISD HOMO-LUMO 10.5 M 550.6 M 1.1 B 52.4 0.88 94 60

1Average number of nodes (atoms) per graph