16 citations · 16 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…
cs.LG2022★ 16 cited
Multi-scale Sinusoidal Embeddings Enable Learning on High Resolution Mass Spectrometry Data
Gennady Voronov, Rose Lightheart, Joe Davison +3
Small molecules in biological samples are studied to provide information about disease states, environmental toxins, natural product drug discovery, and many other applications. Th…