10 citations · 18 across the 6 of their papers we have counts for
3 papers · 1 filter
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…
FRIGID: Scaling Diffusion-Based Molecular Generation from Mass Spectra at Training and Inference Time
Montgomery Bohde, Hongxuan Liu, Mrunali Manjrekar +4
Tandem mass spectrometry is prominent in scientific discovery workflows for identifying unknown small molecules, yet high-throughput structural elucidation remains challenging. Whi…
Generative structural elucidation from mass spectra as an iterative optimization problem
Mrunali Manjrekar, Runzhong Wang, Samuel Goldman +2
Liquid chromatography tandem mass spectrometry (LC-MS/MS) is a critical analytical technique for molecular identification across metabolomics, environmental chemistry, and chemical…