# Graph-level molecular classification on NCI1

Source: [Graph-level molecular classification on NCI1](<https://www.sota2.com/research/sota/graph-level-molecular-classification-on-nci1>)

Collection index: [llms.txt](<https://www.sota2.com/research/llms.txt>)

Data updated: 2026-02-26T05:49:44.947Z

Evaluation of Graph-level molecular classification performance on the NCI1 dataset, reporting MCC.

A research result applies to its stated dataset, split, metric and evaluation configuration. Compare like-for-like settings, preserve the metric's unit and direction, and distinguish paper-reported results from independent reproduction. The best result recorded here is not a claim of exhaustive, current global coverage.

| Scope | Recorded value |
| --- | --- |
| Task | Graph-level molecular classification |
| Dataset (including any stated split) | NCI1 |
| Metric | MCC |
| Unit | SCALAR |
| Direction | Higher is better |
| Results loaded | 18 of 18 |
| Coverage | All results currently returned for this benchmark |

Evaluation settings may differ between results. The original papers and recorded configurations are needed to establish comparability. A shared metric name alone does not establish an identical protocol.

## Metrics

- [MCC](<https://www.sota2.com/research/sota/graph-level-molecular-classification-on-nci1.md?metric=MCC>): Higher is better; unit: SCALAR.

## Recorded results

| Method | MCC | Result date | Report paper |
| --- | --- | --- | --- |
| ESA | 0.755 | Not recorded | 68fa792f1e209131cea7c78a |
| ESA | 0.75 | Not recorded | 68fa792f1e209131cea7c78a |
| GAT | 0.701 | Not recorded | 68fa792f1e209131cea7c78a |
| GAT | 0.7 | Not recorded | 68fa792f1e209131cea7c78a |
| PNA | 0.7 | Not recorded | 68fa792f1e209131cea7c78a |
| GPS | 0.7 | Not recorded | 68fa792f1e209131cea7c78a |
| PNA | 0.697 | Not recorded | 68fa792f1e209131cea7c78a |
| GPS | 0.697 | Not recorded | 68fa792f1e209131cea7c78a |
| GIN | 0.694 | Not recorded | 68fa792f1e209131cea7c78a |
| DropGIN | 0.69 | Not recorded | 68fa792f1e209131cea7c78a |
| DropGIN | 0.686 | Not recorded | 68fa792f1e209131cea7c78a |
| GCN | 0.682 | Not recorded | 68fa792f1e209131cea7c78a |
| GATv2 | 0.65 | Not recorded | 68fa792f1e209131cea7c78a |
| GATv2 | 0.646 | Not recorded | 68fa792f1e209131cea7c78a |
| Graphormer | 0.54 | Not recorded | 68fa792f1e209131cea7c78a |
| Graphormer | 0.54 | Not recorded | 68fa792f1e209131cea7c78a |
| TokenGT | 0.532 | Not recorded | 68fa792f1e209131cea7c78a |
| TokenGT | 0.53 | Not recorded | 68fa792f1e209131cea7c78a |

### ESA

MCC: 0.755. Result ID: 6995ceae3badfaffe6d362af.

[Reporting paper](<https://www.sota2.com/research/paper/68fa792f1e209131cea7c78a.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa792f1e209131cea7c78a.md>)

[Implementation](<https://github.com/davidbuterez/edge-set-attention>)

Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction.

### ESA

MCC: 0.75. Result ID: 6995ceae3badfaffe6d3650b.

[Reporting paper](<https://www.sota2.com/research/paper/68fa792f1e209131cea7c78a.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa792f1e209131cea7c78a.md>)

[Implementation](<https://github.com/davidbuterez/edge-set-attention>)

Recorded evaluation configuration: {"evaluation\_protocol":"mean ± std over 5 runs"}. This record does not assert independent reproduction.

### GAT

MCC: 0.701. Result ID: 6995ceae3badfaffe6d362a9.

[Reporting paper](<https://www.sota2.com/research/paper/68fa792f1e209131cea7c78a.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa640b1e209131cea0244e.md>)

[Implementation](<https://github.com/PetarV-/GAT>)

Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction.

### GAT

MCC: 0.7. Result ID: 6995ceae3badfaffe6d36505.

[Reporting paper](<https://www.sota2.com/research/paper/68fa792f1e209131cea7c78a.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa640b1e209131cea0244e.md>)

[Implementation](<https://github.com/PetarV-/GAT>)

Recorded evaluation configuration: {"evaluation\_protocol":"mean ± std over 5 runs"}. This record does not assert independent reproduction.

### PNA

MCC: 0.7. Result ID: 6995ceae3badfaffe6d36507.

[Reporting paper](<https://www.sota2.com/research/paper/68fa792f1e209131cea7c78a.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa696e1e209131cea2200e.md>)

Recorded evaluation configuration: {"evaluation\_protocol":"mean ± std over 5 runs"}. This record does not assert independent reproduction.

### GPS

MCC: 0.7. Result ID: 6995ceae3badfaffe6d3650a.

[Reporting paper](<https://www.sota2.com/research/paper/68fa792f1e209131cea7c78a.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa707e1e209131cea4b7c1.md>)

[Implementation](<https://github.com/toenshoff/LRGB>)

Recorded evaluation configuration: {"evaluation\_protocol":"mean ± std over 5 runs"}. This record does not assert independent reproduction.

### PNA

MCC: 0.697. Result ID: 6995ceae3badfaffe6d362ab.

[Reporting paper](<https://www.sota2.com/research/paper/68fa792f1e209131cea7c78a.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa696e1e209131cea2200e.md>)

Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction.

### GPS

MCC: 0.697. Result ID: 6995ceae3badfaffe6d362ae.

[Reporting paper](<https://www.sota2.com/research/paper/68fa792f1e209131cea7c78a.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa707e1e209131cea4b7c1.md>)

[Implementation](<https://github.com/toenshoff/LRGB>)

Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction.

### GIN

MCC: 0.694. Result ID: 6995ceae3badfaffe6d362a7.

[Reporting paper](<https://www.sota2.com/research/paper/68fa792f1e209131cea7c78a.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa707e1e209131cea4b7c1.md>)

[Implementation](<https://github.com/toenshoff/LRGB>)

Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction.

### DropGIN

MCC: 0.69. Result ID: 6995ceae3badfaffe6d36504.

[Reporting paper](<https://www.sota2.com/research/paper/68fa792f1e209131cea7c78a.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa697d1e209131cea22685.md>)

Recorded evaluation configuration: {"evaluation\_protocol":"mean ± std over 5 runs"}. This record does not assert independent reproduction.

### DropGIN

MCC: 0.686. Result ID: 6995ceae3badfaffe6d362a8.

[Reporting paper](<https://www.sota2.com/research/paper/68fa792f1e209131cea7c78a.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa697d1e209131cea22685.md>)

Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction.

### GCN

MCC: 0.682. Result ID: 6995ceae3badfaffe6d362a6.

[Reporting paper](<https://www.sota2.com/research/paper/68fa792f1e209131cea7c78a.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa707e1e209131cea4b7c1.md>)

[Implementation](<https://github.com/toenshoff/LRGB>)

Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction.

### GATv2

MCC: 0.65. Result ID: 6995ceae3badfaffe6d36506.

[Reporting paper](<https://www.sota2.com/research/paper/68fa792f1e209131cea7c78a.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa6bba1e209131cea2feef.md>)

[Implementation](<https://github.com/tech-srl/how_attentive_are_gats>)

Recorded evaluation configuration: {"evaluation\_protocol":"mean ± std over 5 runs"}. This record does not assert independent reproduction.

### GATv2

MCC: 0.646. Result ID: 6995ceae3badfaffe6d362aa.

[Reporting paper](<https://www.sota2.com/research/paper/68fa792f1e209131cea7c78a.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa6bba1e209131cea2feef.md>)

[Implementation](<https://github.com/tech-srl/how_attentive_are_gats>)

Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction.

### Graphormer

MCC: 0.54. Result ID: 6995ceae3badfaffe6d362ac.

[Reporting paper](<https://www.sota2.com/research/paper/68fa792f1e209131cea7c78a.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa6b4d1e209131cea2d700.md>)

[Implementation](<https://github.com/Microsoft/Graphormer>)

Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction.

### Graphormer

MCC: 0.54. Result ID: 6995ceae3badfaffe6d36508.

[Reporting paper](<https://www.sota2.com/research/paper/68fa792f1e209131cea7c78a.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa6b4d1e209131cea2d700.md>)

[Implementation](<https://github.com/Microsoft/Graphormer>)

Recorded evaluation configuration: {"evaluation\_protocol":"mean ± std over 5 runs"}. This record does not assert independent reproduction.

### TokenGT

MCC: 0.532. Result ID: 6995ceae3badfaffe6d362ad.

[Reporting paper](<https://www.sota2.com/research/paper/68fa792f1e209131cea7c78a.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa6db71e209131cea3b7b7.md>)

[Implementation](<https://github.com/jw9730/tokengt>)

Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction.

### TokenGT

MCC: 0.53. Result ID: 6995ceae3badfaffe6d36509.

[Reporting paper](<https://www.sota2.com/research/paper/68fa792f1e209131cea7c78a.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa6db71e209131cea3b7b7.md>)

[Implementation](<https://github.com/jw9730/tokengt>)

Recorded evaluation configuration: {"evaluation\_protocol":"mean ± std over 5 runs"}. This record does not assert independent reproduction.

Page 1 of 1. This is an index page, not the full collection.