# 3D Molecular Geometry Recovery from IR Spectra on QM9S (test) Source: [3D Molecular Geometry Recovery from IR Spectra on QM9S (test)]() Collection index: [llms.txt]() Data updated: 2026-03-09T08:07:08.904Z Evaluation of models on recovering 3D molecular geometry based on input Infrared (IR) spectra, using the test split of the QM9S dataset, measured using similarity and accuracy metrics. 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 | 3D Molecular Geometry Recovery from IR Spectra | | Dataset (including any stated split) | QM9S (test) | | Metric | Similarity (g) | | Unit | SCALAR | | Direction | Higher 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 - [Similarity (g)](): Higher is better; unit: SCALAR. - [Max Similarity (g)](): Higher is better; unit: SCALAR. - [Molecular Accuracy (%)](): Higher is better; unit: PERCENT. - [SIS](): Higher is better; unit: SCALAR. - [Max SIS](): Higher is better; unit: SCALAR. - [SIS\*](): Higher is better; unit: SCALAR. ## Recorded results | Method | Similarity (g) | Result date | Report paper | | --- | --- | --- | --- | | IR-GeoDiff | 0.666 | Not recorded | 69ae53e12d603e6de3e428cb | | IR-GeoDiff | 0.657 | Not recorded | 69ae53e12d603e6de3e428cb | | IR-GeoDiff | 0.63 | Not recorded | 69ae53e12d603e6de3e428cb | | IR-GeoDiff | 0.605 | Not recorded | 69ae53e12d603e6de3e428cb | | GEOLDM-variant | 0.551 | Not recorded | 69ae53e12d603e6de3e428cb | | GEOLDM-variant | 0.539 | Not recorded | 69ae53e12d603e6de3e428cb | | EDM-variant | 0.501 | Not recorded | 69ae53e12d603e6de3e428cb | | GFMDiff | 0.364 | Not recorded | 69ae53e12d603e6de3e428cb | | GEOLDM | 0.355 | Not recorded | 69ae53e12d603e6de3e428cb | | EDM-variant | 0.354 | Not recorded | 69ae53e12d603e6de3e428cb | | EDM | 0.278 | Not recorded | 69ae53e12d603e6de3e428cb | ### IR-GeoDiff Similarity (g): 0.666. Result ID: 69ae7f996dbb7075b9567c4e. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"variant":"full model"}. This record does not assert independent reproduction. ### IR-GeoDiff Similarity (g): 0.657. Result ID: 69ae7f996dbb7075b9567c5a. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### IR-GeoDiff Similarity (g): 0.63. Result ID: 69ae7f996dbb7075b9567c4c. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"variant":"w/o edge ca","edge cross-attention":"excluded"}. This record does not assert independent reproduction. ### IR-GeoDiff Similarity (g): 0.605. Result ID: 69ae7f996dbb7075b9567c4d. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"variant":"w/o atom ca","atom cross-attention":"excluded"}. This record does not assert independent reproduction. ### GEOLDM-variant Similarity (g): 0.551. Result ID: 69ae7f996dbb7075b9567c59. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"type":"variant"}. This record does not assert independent reproduction. ### GEOLDM-variant Similarity (g): 0.539. Result ID: 69ae7f996dbb7075b9567c4b. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### EDM-variant Similarity (g): 0.501. Result ID: 69ae7f996dbb7075b9567c4a. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### GFMDiff Similarity (g): 0.364. Result ID: 69ae7f996dbb7075b9567c49. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### GEOLDM Similarity (g): 0.355. Result ID: 69ae7f996dbb7075b9567c48. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### EDM-variant Similarity (g): 0.354. Result ID: 69ae7f996dbb7075b9567c58. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"type":"variant"}. This record does not assert independent reproduction. ### EDM Similarity (g): 0.278. Result ID: 69ae7f996dbb7075b9567c47. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. Page 1 of 1. This is an index page, not the full collection.