TU Dortmund

NCI1

Graph Classification PyG dataset page ↗PyG ↗

Structure

4,110Graphs
30Nodes
32Edges
2Classes
37Node Feature Dim

Coverage

713Results
1Variants
131Papers
2-class graph classification Graph classification of chemical compounds screened for anti-cancer activity. Uses the released node/edge labels or attributes; several social datasets are featureless. Evaluated by Accuracy.

Dataset details

Task

Graph classification of chemical compounds screened for anti-cancer activity. The primary catalog metric is Accuracy.

Data

Graph classification of chemical compounds screened for anti-cancer activity. The cataloged artifact reports 4,110 graphs, 2 target classes or tasks.

Features

The TU text format may contain discrete node or edge labels and optional continuous attributes. Social-network datasets commonly have no intrinsic node attributes, so papers often add constant or degree features; that choice changes the input.

Splits and evaluation

The catalog records these protocols or variants: 10-fold CV. Evaluation uses Accuracy (higher is better). Exact masks or folds must come from the cited release.

Quirks and pitfalls

TU datasets have no canonical train/test split. Report cross-validation folds, seeds, feature construction, and whether duplicate or isomorphic graphs were removed; published results can otherwise differ for protocol rather than model quality.

Sources

SOTA Progression

new SOTA matches SOTA at that time other proposed result other baseline result

Leaderboard

#ModelAccuracy ↑AUROCPaper
1
WL-MLP
0.9954
—
2
GIN
0.9934
—
3
GCN
0.9727
—
4
GAT
0.9623
—
5
DiffPool
0.9210 ± 0.0260
—
6
MSH-GNN
0.8860 ± 0.0050
—
7
WL-PM
0.8640 ± 0.0020
—
8
WL-OA
0.8610 ± 0.0020
—
9
WLK
0.8600 ± 0.0180
—
Sep 2022 Sep '22
10
WL subtree
0.8600 ± 0.0180
—
11
WL kernel
0.8600 ± 0.0180
—
12
WL
0.8590 ± 0.0010
—
Oct 2014 Oct '14
13
CoCN
0.8583 ± 0.0086
—
14
Weisfeiler--Lehman-inspired embedding scheme
0.8575 ± 0.0025
—
15
WWL
0.8570 ± 0.0080
—
16
Q-WL-RF
0.8570 ± 0.0150
—
17
WL
0.8560 ± 0.0120
—
18
GSO
0.8547 ± 0.0138
—
19
P-WL
0.8540 ± 0.0010
—
20
PIN
0.8510 ± 0.0150
—
21
GIN-AK+
0.8500 ± 0.0200
—
22
GNN-AK+
0.8500 ± 0.0200
—
23
Norm-GN
0.8487 ± 0.0168
—
24
CapsNets
0.8487 ± 0.0168
—
25
OEPG
0.8480 ± 0.0040
—
26
Spec-GN
0.8479 ± 0.0163
—
27
WL
0.8476 ± 0.0032
—
28
WL-Edge
0.8465 ± 0.0025
—
29
CAN
0.8450 ± 0.0160
—
Sep 2022 Sep '22
30
GIN + HOPE-WavePE
0.8450 ± 0.0200
—
31
RetGK
0.8450 ± 0.0020
—
32
propagation kernels
0.8450 ± 0.0010
—
Oct 2014 Oct '14
33
PK
0.8450 ± 0.0010
—
Oct 2014 Oct '14
34
SUGAR
0.8439 ± 0.0163
—
35
GPS(DEL-F)
0.8436 ± 0.0015
—
36
GraphGPS
0.8421 ± 0.0225
—
37
SUN (GIN) (NM)
0.8420 ± 0.0150
—
38
GNTK
0.8420 ± 0.0150
—
39
SUN (GIN) (EGO+)
0.8420 ± 0.0150
—
40
GIN + Granola
0.8400 ± 0.0170
—
41
SoftEdge
0.8390 ± 0.0010
—
42
ifMixup
0.8390 ± 0.0040
—
43
VEPM
0.8390 ± 0.0180
—
44
ECC
0.8380
—
45
DS-GNN (GIN) (ND)
0.8380 ± 0.0240
—
46
structure2vec
0.8372
—
47
DE-LBP
0.8372
—
48
DSS-GNN (GIN) (EGO+)
0.8370 ± 0.0180
—
49
GCN
0.8365 ± 0.0169
—
50
GIN + Median
0.8360 ± 0.0190
—
SOTA performance set a new SOTA at the time matched the SOTA at the time