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cs.AI2026
Test-Time Tuned Language Models Enable End-to-end De Novo Molecular Structure Generation from MS/MS Spectra
Laura Mismetti, Marvin Alberts, Andreas Krause +1
Tandem Mass Spectrometry is a cornerstone technique for identifying unknown small molecules in fields such as metabolomics, natural product discovery and environmental analysis. Ho…
cs.AI2025
We Need Improved Data Curation and Attribution in AI for Scientific Discovery
Mara Graziani, Antonio Foncubierta, Dimitrios Christofidellis +5
As the interplay between human-generated and synthetic data evolves, new challenges arise in scientific discovery concerning the integrity of the data and the stability of the mode…