Datasets

Small molecules

Name Source Statistics     Labels/Attributes           Download (ZIP)
    Graphs Classes Avg. Nodes Avg. Edges Node Labels Edge Labels Node Attr. Geometry Edge Attr.  
AIDS [16,17] 2000 2 15.69 16.20 + + + (4) – – AIDS
alchemy_full [29] 202579 R (12) 10.10 10.44 + + + (3) 3D, RI – alchemy_full
aspirin [36] 111763 R (1) 21.00 151.52 + – + (6) 3D, RI – aspirin
benzene [36] 527984 R (1) 12.00 64.94 + – + (6) 3D, RI – benzene
BZR [7] 405 2 35.75 38.36 + – + (3) 3D, RI – BZR
BZR_MD [7,23] 306 2 21.30 225.06 + + – – + (1) BZR_MD
COX2 [7] 467 2 41.22 43.45 + – + (3) 3D, RI – COX2
COX2_MD [7,23] 303 2 26.28 335.12 + + – – + (1) COX2_MD
DHFR [7] 756 2 42.43 44.54 + – + (3) 3D, RI – DHFR
DHFR_MD [7,23] 393 2 23.87 283.02 + + – – + (1) DHFR_MD
ER_MD [7,23] 446 2 21.33 234.85 + + – – + (1) ER_MD
ethanol [36] 455093 R (1) 9.00 36.00 + – + (6) 3D, RI – ethanol
FRANKENSTEIN [15] 4337 2 16.90 17.88 – – + (780) – – FRANKENSTEIN
malonaldehyde [36] 893238 R (1) 9.00 36.00 + – + (6) 3D, RI – malonaldehyde
MCF-7 [28] 27770 2 26.40 28.53 + + – – – MCF-7
MCF-7H [28] 27770 2 47.31 49.44 + + – – – MCF-7H
MOLT-4 [28] 39765 2 26.10 28.14 + + – – – MOLT-4
MOLT-4H [28] 39765 2 46.70 48.74 + + – – – MOLT-4H
Mutagenicity [16,20] 4337 2 30.32 30.77 + + – – – Mutagenicity
MUTAG [1,23] 188 2 17.93 19.79 + + – – – MUTAG
naphthalene [36] 226256 R (1) 18.00 127.37 + – + (6) 3D, RI – naphthalene
NCI1 [8,9,22] 4110 2 29.87 32.30 + – – – – NCI1
NCI109 [8,9,22] 4127 2 29.68 32.13 + – – – – NCI109
NCI-H23 [28] 40353 2 26.07 28.10 + + – – – NCI-H23
NCI-H23H [28] 40353 2 46.67 48.70 + + – – – NCI-H23H
OVCAR-8 [28] 40516 2 26.08 28.11 + + – – – OVCAR-8
OVCAR-8H [28] 40516 2 46.67 48.70 + + – – – OVCAR-8H
P388 [28] 41472 2 22.11 23.56 + + – – – P388
P388H [28] 41472 2 40.45 41.89 + + – – – P388H
PC-3 [28] 27509 2 26.36 28.49 + + – – – PC-3
PC-3H [28] 27509 2 47.20 49.33 + + – – – PC-3H
PTC_FM [2,23] 349 2 14.11 14.48 + + – – – PTC_FM
PTC_FR [2,23] 351 2 14.56 15.00 + + – – – PTC_FR
PTC_MM [2,23] 336 2 13.97 14.32 + + – – – PTC_MM
PTC_MR [2,23] 344 2 14.29 14.69 + + – – – PTC_MR
QM9 [33,34,35] 129433 R (19) 18.03 18.63 – – + (16) 3D, RI + (4) QM9
salicylic_acid [36] 220232 R (1) 16.00 104.13 + – + (6) 3D, RI – salicylic_acid
SF-295 [28] 40271 2 26.06 28.09 + + – – – SF-295
SF-295H [28] 40271 2 46.65 48.68 + + – – – SF-295H
SN12C [28] 40004 2 26.08 28.11 + + – – – SN12C
SN12CH [28] 40004 2 46.69 48.72 + + – – – SN12CH
SW-620 [28] 40532 2 26.06 28.09 + + – – – SW-620
SW-620H [28] 40532 2 46.63 48.66 + + – – – SW-620H
toluene [36] 342791 R (1) 15.00 96.15 + – + (6) 3D, RI – toluene
Tox21_AhR_training [24] 8169 2 18.09 18.50 + + – – – Tox21_AhR_training
Tox21_AhR_testing [24] 272 2 22.13 23.05 + + – – – Tox21_AhR_testing
Tox21_AhR_evaluation [24] 607 2 17.64 18.06 + + – – – Tox21_AhR_evaluation
Tox21_AR_training [24] 9362 2 18.39 18.85 + + – – – Tox21_AR_training
Tox21_AR_testing [24] 292 2 22.35 23.32 + + – – – Tox21_AR_testing
Tox21_AR_evaluation [24] 585 2 17.99 18.45 + + – – – Tox21_AR_evaluation
Tox21_AR-LBD_training [24] 8599 2 17.77 18.16 + + – – – Tox21_AR-LBD_training
Tox21_AR-LBD_testing [24] 253 2 21.85 22.73 + + – – – Tox21_AR-LBD_testing
Tox21_AR-LBD_evaluation [24] 580 2 17.09 17.42 + + – – – Tox21_AR-LBD_evaluation
Tox21_ARE_training [24] 7167 2 16.28 16.52 + + – – – Tox21_ARE_training
Tox21_ARE_testing [24] 234 2 21.99 22.91 + + – – – Tox21_ARE_testing
Tox21_ARE_evaluation [24] 552 2 17.01 17.33 + + – – – Tox21_ARE_evaluation
Tox21_aromatase_training [24] 7226 2 17.50 17.79 + + – – – Tox21_aromatase_training
Tox21_aromatase_testing [24] 214 2 21.65 22.36 + + – – – Tox21_aromatase_testing
Tox21_aromatase_evaluation [24] 528 2 16.74 16.99 + + – – – Tox21_aromatase_evaluation
Tox21_ATAD5_training [24] 9091 2 17.89 18.30 + + – – – Tox21_ATAD5_training
Tox21_ATAD5_testing [24] 272 2 21.99 22.89 + + – – – Tox21_ATAD5_testing
Tox21_ATAD5_evaluation [24] 619 2 17.68 18.11 + + – – – Tox21_ATAD5_evaluation
Tox21_ER_training [24] 7697 2 17.58 17.94 + + – – – Tox21_ER_training
Tox21_ER_testing [24] 265 2 22.16 23.13 + + – – – Tox21_ER_testing
Tox21_ER_evaluation [24] 515 2 17.66 18.10 + + – – – Tox21_ER_evaluation
Tox21_ER-LBD_training [24] 8753 2 18.06 18.47 + + – – – Tox21_ER-LBD_training
Tox21_ER-LBD_testing [24] 287 2 22.28 23.23 + + – – – Tox21_ER-LBD_testing
Tox21_ER-LBD_evaluation [24] 599 2 17.75 18.17 + + – – – Tox21_ER-LBD_evaluation
Tox21_HSE_training [24] 8150 2 16.72 17.04 + + – – – Tox21_HSE_training
Tox21_HSE_testing [24] 267 2 22.07 23.00 + + – – – Tox21_HSE_testing
Tox21_HSE_evaluation [24] 607 2 17.61 18.01 + + – – – Tox21_HSE_evaluation
Tox21_MMP_training [24] 7320 2 17.49 17.83 + + – – – Tox21_MMP_training
Tox21_MMP_testing [24] 238 2 21.68 22.55 + + – – – Tox21_MMP_testing
Tox21_MMP_evaluation [24] 541 2 16.67 16.88 + + – – – Tox21_MMP_evaluation
Tox21_p53_training [24] 8634 2 17.79 18.19 + + – – – Tox21_p53_training
Tox21_p53_testing [24] 269 2 22.14 23.04 + + – – – Tox21_p53_testing
Tox21_p53_evaluation [24] 613 2 17.34 17.72 + + – – – Tox21_p53_evaluation
Tox21_PPAR-gamma_training [24] 8184 2 17.23 17.55 + + – – – Tox21_PPAR-gamma_training
Tox21_PPAR-gamma_testing [24] 267 2 22.04 22.93 + + – – – Tox21_PPAR-gamma_testing
Tox21_PPAR-gamma_evaluation [24] 602 2 17.38 17.77 + + – – – Tox21_PPAR-gamma_evaluation
UACC257 [28] 39988 2 26.09 28.13 + + – – – UACC257
UACC257H [28] 39988 2 46.68 48.71 + + – – – UACC257H
uracil [36] 133770 R (1) 12.00 64.44 + – + (6) 3D, RI – uracil
Yeast [28] 79601 2 21.54 22.84 + + – – – Yeast
YeastH [28] 79601 2 39.45 40.75 + + – – – YeastH
ZINC_full [31] 249456 R (1) 23.15 24.90 + + – – – ZINC_full
ZINC_test [31] 5000 R (1) 23.10 24.83 + + – – – ZINC_test
ZINC_train [31] 220011 R (1) 23.15 24.91 + + – – – ZINC_train
ZINC_val [31] 24445 R (1) 23.13 24.88 + + – – – ZINC_val

Bioinformatics

Name Source Statistics     Labels/Attributes           Download (ZIP)
    Graphs Classes Avg. Nodes Avg. Edges Node Labels Edge Labels Node Attr. Geometry Edge Attr.  
DD [6,22] 1178 2 284.32 715.66 + – – – – DD
ENZYMES [4,5] 600 6 32.63 62.14 + – + (18) – – ENZYMES
KKI [26] 83 2 26.96 48.42 + – – – – KKI
OHSU [26] 79 2 82.01 199.66 + – – – – OHSU
Peking_1 [26] 85 2 39.31 77.35 + – – – – Peking_1
PROTEINS [4,6] 1113 2 39.06 72.82 + – + (1) – – PROTEINS
PROTEINS_full [4,6] 1113 2 39.06 72.82 + – + (29) – – PROTEINS_full

Computer vision

Name Source Statistics     Labels/Attributes           Download (ZIP)
    Graphs Classes Avg. Nodes Avg. Edges Node Labels Edge Labels Node Attr. Geometry Edge Attr.  
COIL-DEL [16,18] 3900 100 21.54 54.24 – + + (2) – – COIL-DEL
COIL-RAG [16,18] 3900 100 3.01 3.02 – – + (64) – + (1) COIL-RAG
Cuneiform [25] 267 30 21.27 44.80 + + + (3) 3D + (2) Cuneiform
Fingerprint [16,19] 2149 15 7.06 5.76 – – + (2) 2D + (2) Fingerprint
FIRSTMM_DB [11,12,13] 41 11 1377.27 3074.10 + – + (1) – + (2) FIRSTMM_DB
Letter-high [16] 2250 15 4.67 4.50 – – + (2) 2D – Letter-high
Letter-low [16] 2250 15 4.68 3.13 – – + (2) 2D – Letter-low
Letter-med [16] 2250 15 4.67 3.21 – – + (2) 2D – Letter-med
MSRC_9 [13] 221 8 40.58 97.94 + – – – – MSRC_9
MSRC_21 [13] 563 20 77.52 198.32 + – – – – MSRC_21
MSRC_21C [13] 209 20 40.28 96.60 + – – – – MSRC_21C

Social networks

Name Source Statistics     Labels/Attributes           Download (ZIP)
    Graphs Classes Avg. Nodes Avg. Edges Node Labels Edge Labels Node Attr. Geometry Edge Attr.  
COLLAB [14] 5000 3 74.49 2457.78 – – – – – COLLAB
dblp_ct1 [32] 755 2 52.87 99.78 temporal – – – temporal dblp_ct1
dblp_ct2 [32] 755 2 52.87 99.78 temporal – – – temporal dblp_ct2
DBLP_v1 [26] 19456 2 10.48 19.65 + + – – – DBLP_v1
deezer_ego_nets [30] 9629 2 23.49 65.25 – – – – – deezer_ego_nets
facebook_ct1 [32] 995 2 95.72 101.72 temporal – – – temporal facebook_ct1
facebook_ct2 [32] 995 2 95.72 101.72 temporal – – – temporal facebook_ct2
github_stargazers [30] 12725 2 113.79 234.64 – – – – – github_stargazers
highschool_ct1 [32] 180 2 52.32 544.81 temporal – – – temporal highschool_ct1
highschool_ct2 [32] 180 2 52.32 544.81 temporal – – – temporal highschool_ct2
IMDB-BINARY [14] 1000 2 19.77 96.53 – – – – – IMDB-BINARY
IMDB-MULTI [14] 1500 3 13.00 65.94 – – – – – IMDB-MULTI
infectious_ct1 [32] 200 2 50 459.72 temporal – – – temporal infectious_ct1
infectious_ct2 [32] 200 2 50 459.72 temporal – – – temporal infectious_ct2
mit_ct1 [32] 97 2 20 1469.15 temporal – – – temporal mit_ct1
mit_ct2 [32] 97 2 20 1469.15 temporal – – – temporal mit_ct2
REDDIT-BINARY [14] 2000 2 429.63 497.75 – – – – – REDDIT-BINARY
REDDIT-MULTI-5K [14] 4999 5 508.52 594.87 – – – – – REDDIT-MULTI-5K
REDDIT-MULTI-12K [14] 11929 11 391.41 456.89 – – – – – REDDIT-MULTI-12K
reddit_threads [30] 203088 2 23.93 24.99 – – – – – reddit_threads
tumblr_ct1 [32] 373 2 53.11 71.63 temporal – – – temporal tumblr_ct1
tumblr_ct2 [32] 373 2 53.11 71.63 temporal – – – temporal tumblr_ct2
twitch_egos [30] 127094 2 29.67 86.59 – – – – – twitch_egos
TWITTER-Real-Graph-Partial [26] 144033 2 4.03 4.98 + – – – + (1) TWITTER-Real-Graph-Partial

Synthetic

Name Source Statistics     Labels/Attributes           Download (ZIP)
    Graphs Classes Avg. Nodes Avg. Edges Node Labels Edge Labels Node Attr. Geometry Edge Attr.  
COLORS-3 [27] 10500 11 61.31 91.03 – – + (4) – – COLORS-3
SYNTHETIC [3] 300 2 100.00 196.00 + – + (1) – – SYNTHETIC
SYNTHETICnew [3,10] 300 2 100.00 196.25 – – + (1) – – SYNTHETICnew
Synthie [21] 400 4 95.00 172.93 – – + (15) – – Synthie
TRIANGLES [27] 45000 10 20.85 32.74 – – – – – TRIANGLES

R(N) are regression datasets with N tasks per graph.

2D/3D – attributes contain 2D or 3D coordinates.

RI – task does not depend on rotation and translation.