# Molecular Solubility Prediction on ZINC-12K (test)

Source: [Molecular Solubility Prediction on ZINC-12K (test)](<https://www.sota2.com/research/sota/molecular-solubility-prediction-on-zinc-12k-test>)

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

Data updated: 2026-02-26T05:49:01.967Z

Evaluation of models on predicting molecular solubility using the test split derived from the ZINC-12K dataset (10K train / 1K validation / 1K test split), typically measured using Mean Absolute Error (MAE).

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 | Molecular solubility prediction |
| Dataset (including any stated split) | ZINC-12K 10K/1K/1K split (test) |
| Metric | MAE |
| Unit | SCALAR |
| Direction | Lower is better |
| Results loaded | 11 of 11 |
| 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

- [MAE](<https://www.sota2.com/research/sota/molecular-solubility-prediction-on-zinc-12k-test.md?metric=MAE>): Lower is better; unit: SCALAR.

## Recorded results

| Method | MAE | Result date | Report paper |
| --- | --- | --- | --- |
| Spec-GN | 0.0698 | Not recorded | 68fa703c1e209131cea49cb4 |
| GPS | 0.07 | Not recorded | 68fa703c1e209131cea49cb4 |
| Graphormer | 0.122 | Not recorded | 68fa703c1e209131cea49cb4 |
| MGT + WavePE | 0.131 | Not recorded | 68fa703c1e209131cea49cb4 |
| SAN | 0.139 | Not recorded | 68fa703c1e209131cea49cb4 |
| PNA | 0.142 | Not recorded | 68fa703c1e209131cea49cb4 |
| MPNN | 0.145 | Not recorded | 68fa703c1e209131cea49cb4 |
| GatedGCN | 0.214 | Not recorded | 68fa703c1e209131cea49cb4 |
| GCN | 0.367 | Not recorded | 68fa703c1e209131cea49cb4 |
| GAT | 0.384 | Not recorded | 68fa703c1e209131cea49cb4 |
| GINE | 0.526 | Not recorded | 68fa703c1e209131cea49cb4 |

### Spec-GN

MAE: 0.0698. Result ID: 69910e983a6c314849055bf8.

[Reporting paper](<https://www.sota2.com/research/paper/68fa703c1e209131cea49cb4.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa6cd91e209131cea3640c.md>)

[Implementation](<https://github.com/qslim/gnn-spectrum>)

Recorded evaluation configuration: {"No. Params":"503k"}. This record does not assert independent reproduction.

### GPS

MAE: 0.07. Result ID: 69910e983a6c314849055bf7.

[Reporting paper](<https://www.sota2.com/research/paper/68fa703c1e209131cea49cb4.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa6e5a1e209131cea3f4dc.md>)

[Implementation](<https://github.com/rampasek/GraphGPS>)

Recorded evaluation configuration: {"No. Params":null}. This record does not assert independent reproduction.

### Graphormer

MAE: 0.122. Result ID: 69910e983a6c314849055bf6.

[Reporting paper](<https://www.sota2.com/research/paper/68fa703c1e209131cea49cb4.md>)

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

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

Recorded evaluation configuration: {"No. Params":"489k"}. This record does not assert independent reproduction.

### MGT + WavePE

MAE: 0.131. Result ID: 69910e983a6c314849055bf9.

[Reporting paper](<https://www.sota2.com/research/paper/68fa703c1e209131cea49cb4.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa703c1e209131cea49cb4.md>)

[Implementation](<https://github.com/HySonLab/Multires-Graph-Transformer>)

Recorded evaluation configuration: {"No. Params":"499k"}. This record does not assert independent reproduction.

### SAN

MAE: 0.139. Result ID: 69910e983a6c314849055bf5.

[Reporting paper](<https://www.sota2.com/research/paper/68fa703c1e209131cea49cb4.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa6b161e209131cea2c0e4.md>)

[Implementation](<https://github.com/DevinKreuzer/SAN>)

Recorded evaluation configuration: {"No. Params":"509k"}. This record does not assert independent reproduction.

### PNA

MAE: 0.142. Result ID: 69910e983a6c314849055bf2.

[Reporting paper](<https://www.sota2.com/research/paper/68fa703c1e209131cea49cb4.md>)

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

Recorded evaluation configuration: {"No. Params":"387k"}. This record does not assert independent reproduction.

### MPNN

MAE: 0.145. Result ID: 69910e983a6c314849055bf3.

[Reporting paper](<https://www.sota2.com/research/paper/68fa703c1e209131cea49cb4.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa63661e209131ce9fe6c2.md>)

Recorded evaluation configuration: {"No. Params":"418k"}. This record does not assert independent reproduction.

### GatedGCN

MAE: 0.214. Result ID: 69910e983a6c314849055bf4.

[Reporting paper](<https://www.sota2.com/research/paper/68fa703c1e209131cea49cb4.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa64421e209131cea038ba.md>)

Recorded evaluation configuration: {"No. Params":"505k"}. This record does not assert independent reproduction.

### GCN

MAE: 0.367. Result ID: 69910e983a6c314849055bef.

[Reporting paper](<https://www.sota2.com/research/paper/68fa703c1e209131cea49cb4.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa631d1e209131ce9fce45.md>)

[Implementation](<https://github.com/tkipf/gcn>)

Recorded evaluation configuration: {"No. Params":"505k"}. This record does not assert independent reproduction.

### GAT

MAE: 0.384. Result ID: 69910e983a6c314849055bf1.

[Reporting paper](<https://www.sota2.com/research/paper/68fa703c1e209131cea49cb4.md>)

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

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

Recorded evaluation configuration: {"No. Params":"531k"}. This record does not assert independent reproduction.

### GINE

MAE: 0.526. Result ID: 69910e983a6c314849055bf0.

[Reporting paper](<https://www.sota2.com/research/paper/68fa703c1e209131cea49cb4.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa671b1e209131cea14492.md>)

[Implementation](<http://snap.stanford.edu/gnn-pretrain>)

Recorded evaluation configuration: {"No. Params":"510k"}. This record does not assert independent reproduction.

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