# Unconditional Generation on QM9 (Geometric Properties)

Source: [Unconditional Generation on QM9 (Geometric Properties)](<https://www.sota2.com/research/sota/unconditional-generation-on-qm9-geometric-properties>)

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

Data updated: 2026-04-07T08:43:12.412Z

Evaluation of unconditional molecular generation models on the QM9 dataset, focusing specifically on geometric metrics like mean/median bond angles, bond lengths, torsion angles, and TICA components.

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 | Unconditional Generation |
| Dataset (including any stated split) | QM9 |
| Metric | JSD Mean Bond Angle |
| 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

- [JSD Mean Bond Angle](<https://www.sota2.com/research/sota/unconditional-generation-on-qm9-geometric-properties.md?metric=JSD%20Mean%20Bond%20Angle>): Lower is better; unit: SCALAR.

- [Mean Bond Angle](<https://www.sota2.com/research/sota/unconditional-generation-on-qm9-geometric-properties.md?metric=Mean%20Bond%20Angle>): Lower is better; unit: SCALAR.

- [Median Bond Angle](<https://www.sota2.com/research/sota/unconditional-generation-on-qm9-geometric-properties.md?metric=Median%20Bond%20Angle>): Lower is better; unit: SCALAR.

- [Mean Bond Length](<https://www.sota2.com/research/sota/unconditional-generation-on-qm9-geometric-properties.md?metric=Mean%20Bond%20Length>): Lower is better; unit: SCALAR.

- [Median Bond Length](<https://www.sota2.com/research/sota/unconditional-generation-on-qm9-geometric-properties.md?metric=Median%20Bond%20Length>): Lower is better; unit: SCALAR.

- [Mean Torsion Angle](<https://www.sota2.com/research/sota/unconditional-generation-on-qm9-geometric-properties.md?metric=Mean%20Torsion%20Angle>): Lower is better; unit: SCALAR.

- [Median Torsion Angle](<https://www.sota2.com/research/sota/unconditional-generation-on-qm9-geometric-properties.md?metric=Median%20Torsion%20Angle>): Lower is better; unit: SCALAR.

- [Mean TICA0 Component](<https://www.sota2.com/research/sota/unconditional-generation-on-qm9-geometric-properties.md?metric=Mean%20TICA0%20Component>): Lower is better; unit: SCALAR.

- [Median TICA0 Component](<https://www.sota2.com/research/sota/unconditional-generation-on-qm9-geometric-properties.md?metric=Median%20TICA0%20Component>): Lower is better; unit: SCALAR.

- [Mean TICA0,1 Components](<https://www.sota2.com/research/sota/unconditional-generation-on-qm9-geometric-properties.md?metric=Mean%20TICA0%2C1%20Components>): Lower is better; unit: SCALAR.

- [Median TICA0,1 Components](<https://www.sota2.com/research/sota/unconditional-generation-on-qm9-geometric-properties.md?metric=Median%20TICA0%2C1%20Components>): Lower is better; unit: SCALAR.

- [JSD Median Bond Angle](<https://www.sota2.com/research/sota/unconditional-generation-on-qm9-geometric-properties.md?metric=JSD%20Median%20Bond%20Angle>): Lower is better; unit: SCALAR.

- [JSD Mean Bond Length](<https://www.sota2.com/research/sota/unconditional-generation-on-qm9-geometric-properties.md?metric=JSD%20Mean%20Bond%20Length>): Lower is better; unit: SCALAR.

- [JSD Median Bond Length](<https://www.sota2.com/research/sota/unconditional-generation-on-qm9-geometric-properties.md?metric=JSD%20Median%20Bond%20Length>): Lower is better; unit: SCALAR.

- [JSD Mean Torsion Angle](<https://www.sota2.com/research/sota/unconditional-generation-on-qm9-geometric-properties.md?metric=JSD%20Mean%20Torsion%20Angle>): Lower is better; unit: SCALAR.

- [JSD Median Torsion Angle](<https://www.sota2.com/research/sota/unconditional-generation-on-qm9-geometric-properties.md?metric=JSD%20Median%20Torsion%20Angle>): Lower is better; unit: SCALAR.

- [JSD Mean TICA0 Component](<https://www.sota2.com/research/sota/unconditional-generation-on-qm9-geometric-properties.md?metric=JSD%20Mean%20TICA0%20Component>): Lower is better; unit: SCALAR.

- [JSD Median TICA0 Component](<https://www.sota2.com/research/sota/unconditional-generation-on-qm9-geometric-properties.md?metric=JSD%20Median%20TICA0%20Component>): Lower is better; unit: SCALAR.

- [JSD Mean TICA0,1 Components](<https://www.sota2.com/research/sota/unconditional-generation-on-qm9-geometric-properties.md?metric=JSD%20Mean%20TICA0%2C1%20Components>): Lower is better; unit: SCALAR.

- [JSD Median TICA0,1 Components](<https://www.sota2.com/research/sota/unconditional-generation-on-qm9-geometric-properties.md?metric=JSD%20Median%20TICA0%2C1%20Components>): Lower is better; unit: SCALAR.

## Recorded results

| Method | JSD Mean Bond Angle | Result date | Report paper |
| --- | --- | --- | --- |
| MD ORACLE | 0.042 | Not recorded | 69d48f767d0172140ec74255 |
| EGINTERPOLATOR-CASC | 0.305 | Not recorded | 69d48f767d0172140ec74255 |
| EGINTERPOLATOR-SIMPLE | 0.357 | Not recorded | 69d48f767d0172140ec74255 |
| GEOTDM | 0.691 | Not recorded | 69d48f767d0172140ec74255 |
| AR + EGNN | 0.702 | Not recorded | 69d48f767d0172140ec74255 |
| AR + ET | 0.705 | Not recorded | 69d48f767d0172140ec74255 |
| AR + GEOTDM | 0.752 | Not recorded | 69d48f767d0172140ec74255 |

### MD ORACLE

JSD Mean Bond Angle: 0.042. Result ID: 69d4c38447f34ce924bc9c8c.

[Reporting paper](<https://www.sota2.com/research/paper/69d48f767d0172140ec74255.md>)

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

### EGINTERPOLATOR-CASC

JSD Mean Bond Angle: 0.305. Result ID: 69d4c38447f34ce924bc9c92.

[Reporting paper](<https://www.sota2.com/research/paper/69d48f767d0172140ec74255.md>)

[Method origin paper](<https://www.sota2.com/research/paper/69d48f767d0172140ec74255.md>)

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

### EGINTERPOLATOR-SIMPLE

JSD Mean Bond Angle: 0.357. Result ID: 69d4c38447f34ce924bc9c91.

[Reporting paper](<https://www.sota2.com/research/paper/69d48f767d0172140ec74255.md>)

[Method origin paper](<https://www.sota2.com/research/paper/69d48f767d0172140ec74255.md>)

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

### GEOTDM

JSD Mean Bond Angle: 0.691. Result ID: 69d4c38447f34ce924bc9c90.

[Reporting paper](<https://www.sota2.com/research/paper/69d48f767d0172140ec74255.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa75431e209131cea66e0a.md>)

Recorded evaluation configuration: {"Autoregressive":"false"}. This record does not assert independent reproduction.

### AR + EGNN

JSD Mean Bond Angle: 0.702. Result ID: 69d4c38447f34ce924bc9c8d.

[Reporting paper](<https://www.sota2.com/research/paper/69d48f767d0172140ec74255.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa5f291e209131ce9e7f30.md>)

Recorded evaluation configuration: {"Autoregressive":"true"}. This record does not assert independent reproduction.

### AR + ET

JSD Mean Bond Angle: 0.705. Result ID: 69d4c38447f34ce924bc9c8e.

[Reporting paper](<https://www.sota2.com/research/paper/69d48f767d0172140ec74255.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa41851e209131ce8fb98a.md>)

[Implementation](<https://www.sota2.com/github.com/torchmd/torchmd-net>)

Recorded evaluation configuration: {"Autoregressive":"true"}. This record does not assert independent reproduction.

### AR + GEOTDM

JSD Mean Bond Angle: 0.752. Result ID: 69d4c38447f34ce924bc9c8f.

[Reporting paper](<https://www.sota2.com/research/paper/69d48f767d0172140ec74255.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa48be1e209131ce931ea0.md>)

Recorded evaluation configuration: {"Autoregressive":"true"}. This record does not assert independent reproduction.

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