Why Does Machine Learning Fail for Small-Molecule Mass Spectrometry?

This repository contains the code, analysis, and evaluation pipelines used for benchmarking machine learning models for small-molecule mass spectrometry tasks.

---

Data

All datasets used in this project will be made available via Google Drive.

You can access the data here:

https://drive.google.com/drive/folders/1v11lTwFSdlSRJ6ETLHqkbT809Ji9w0OY?usp=drive_link

The folder contains the processed datasets and intermediate files required to reproduce the experiments reported in the paper.