Published 2026 | Version v3
Dataset Restricted

Precomputed Embeddings for Spectraverse

Authors/Creators

  • 1. ROR icon Institut Polytechnique de Paris

Description

Precomputed embeddings for the Spectraverse dataset.

Data is split in train/test set such that no molecules in the test as the same formulae than a molecule in the train test.

Spectra are encoded with DreAMS

Molecules are encoded with ChemBERTa (Derify/ChemBERTa_augmented_pubchem_13m)

 

Files

Restricted

The record is publicly accessible, but files are restricted. <a href="https://zenodo.org/account/settings/login?next=https://zenodo.org/records/19346025">Log in</a> to check if you have access.