SolvaSpec
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Zenodo
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| Autori principali: | , , |
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| Natura: | Recurso digital |
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Zenodo
2026
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| _version_ | 1866901742616051712 |
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| author | Arampath, Umesh Pioch, Birgit Detrich, David |
| author_facet | Arampath, Umesh Pioch, Birgit Detrich, David |
| contents | <p>Initial public release accompanying the npj Computational Materials submission of SolvaSpec.</p> <h2>What's in this release</h2> <ul> <li>PaiNN-SCA + Spectrum Hybrid + ε Random Forest source code</li> <li>Training and inference pipeline</li> <li>Reproducibility script (<code>reproduce_paper.py</code>) for headline numbers</li> <li>Worked-example notebook</li> <li>MIT license</li> </ul> <h2>Companion artefacts</h2> <ul> <li><strong>Checkpoints + F13 corpus + wetlab data</strong>: separate Zenodo deposit (link to be added)</li> <li><strong>Interactive demo</strong>: https://huggingface.co/spaces/MWBC/SolvaSpec_MWBC</li> </ul> <h2>Citation</h2> <p>See CITATION.cff in the repo root.</p> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_20044274 |
| institution | Zenodo |
| language | |
| publishDate | 2026 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | SolvaSpec Arampath, Umesh Pioch, Birgit Detrich, David UV-Vis spectroscopy excited states graph neural network SE(3)-equivariant PaiNN sunscreen virtual screening <p>Initial public release accompanying the npj Computational Materials submission of SolvaSpec.</p> <h2>What's in this release</h2> <ul> <li>PaiNN-SCA + Spectrum Hybrid + ε Random Forest source code</li> <li>Training and inference pipeline</li> <li>Reproducibility script (<code>reproduce_paper.py</code>) for headline numbers</li> <li>Worked-example notebook</li> <li>MIT license</li> </ul> <h2>Companion artefacts</h2> <ul> <li><strong>Checkpoints + F13 corpus + wetlab data</strong>: separate Zenodo deposit (link to be added)</li> <li><strong>Interactive demo</strong>: https://huggingface.co/spaces/MWBC/SolvaSpec_MWBC</li> </ul> <h2>Citation</h2> <p>See CITATION.cff in the repo root.</p> |
| title | SolvaSpec |
| topic | UV-Vis spectroscopy excited states graph neural network SE(3)-equivariant PaiNN sunscreen virtual screening |
| url | https://doi.org/10.5281/zenodo.20044274 |