1 citations · 1 across the 2 of their papers we have counts for
2 papers
cs.LG2026
MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery
Hongxuan Liu, Roman Bushuiev, Ivy Lightheart +12
Reliable benchmarking is critical for developing machine learning models for tandem mass spectrometry (MS/MS) based molecule discovery. Subtle issues in experimental design and mod…
physics.data-an2023★ 1 cited
De-novo Identification of Small Molecules from Their GC-EI-MS Spectra
Adam Hájek, Michal Starý, Filip Jozefov +3
Identification of experimentally acquired mass spectra of unknown compounds presents a~particular challenge because reliable spectral databases do not cover the potential chemical…