# Graph-level molecular classification on NCI109

Source: [Graph-level molecular classification on NCI109](<https://www.sota2.com/research/sota/graph-level-molecular-classification-on-nci109>)

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

Data updated: 2026-02-26T05:49:44.961Z

Evaluation of Graph-level molecular classification performance on the NCI109 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) | NCI109 |
| 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-nci109.md?metric=MCC>): Higher is better; unit: SCALAR.

## Recorded results

| Method | MCC | Result date | Report paper |
| --- | --- | --- | --- |
| ESA | 0.7 | Not recorded | 68fa792f1e209131cea7c78a |
| ESA | 0.7 | Not recorded | 68fa792f1e209131cea7c78a |
| GIN | 0.684 | Not recorded | 68fa792f1e209131cea7c78a |
| DropGIN | 0.681 | Not recorded | 68fa792f1e209131cea7c78a |
| DropGIN | 0.68 | Not recorded | 68fa792f1e209131cea7c78a |
| PNA | 0.67 | Not recorded | 68fa792f1e209131cea7c78a |
| PNA | 0.67 | Not recorded | 68fa792f1e209131cea7c78a |
| GCN | 0.665 | Not recorded | 68fa792f1e209131cea7c78a |
| GATv2 | 0.664 | Not recorded | 68fa792f1e209131cea7c78a |
| GAT | 0.66 | Not recorded | 68fa792f1e209131cea7c78a |
| GATv2 | 0.66 | Not recorded | 68fa792f1e209131cea7c78a |
| GAT | 0.658 | Not recorded | 68fa792f1e209131cea7c78a |
| GPS | 0.623 | Not recorded | 68fa792f1e209131cea7c78a |
| GPS | 0.62 | Not recorded | 68fa792f1e209131cea7c78a |
| Graphormer | 0.504 | Not recorded | 68fa792f1e209131cea7c78a |
| Graphormer | 0.5 | Not recorded | 68fa792f1e209131cea7c78a |
| TokenGT | 0.453 | Not recorded | 68fa792f1e209131cea7c78a |
| TokenGT | 0.45 | Not recorded | 68fa792f1e209131cea7c78a |

### ESA

MCC: 0.7. Result ID: 6995ceae3badfaffe6d362b9.

[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: 0.7. Result ID: 6995ceae3badfaffe6d36513.

[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.

### GIN

MCC: 0.684. Result ID: 6995ceae3badfaffe6d362b1.

[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: 0.681. Result ID: 6995ceae3badfaffe6d362b2.

[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.

### DropGIN

MCC: 0.68. Result ID: 6995ceae3badfaffe6d3650c.

[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.

### PNA

MCC: 0.67. Result ID: 6995ceae3badfaffe6d362b5.

[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.

### PNA

MCC: 0.67. Result ID: 6995ceae3badfaffe6d3650f.

[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.

### GCN

MCC: 0.665. Result ID: 6995ceae3badfaffe6d362b0.

[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: 0.664. Result ID: 6995ceae3badfaffe6d362b4.

[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.

### GAT

MCC: 0.66. Result ID: 6995ceae3badfaffe6d3650d.

[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.

### GATv2

MCC: 0.66. Result ID: 6995ceae3badfaffe6d3650e.

[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.

### GAT

MCC: 0.658. Result ID: 6995ceae3badfaffe6d362b3.

[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.

### GPS

MCC: 0.623. Result ID: 6995ceae3badfaffe6d362b8.

[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.

### GPS

MCC: 0.62. Result ID: 6995ceae3badfaffe6d36512.

[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.

### Graphormer

MCC: 0.504. Result ID: 6995ceae3badfaffe6d362b6.

[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: 0.5. Result ID: 6995ceae3badfaffe6d36510.

[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: 0.453. Result ID: 6995ceae3badfaffe6d362b7.

[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: 0.45. Result ID: 6995ceae3badfaffe6d36511.

[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.

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