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1. FIDDLE FIDDLE Public

   Formula IDentification from tandem mass spectra by Deep LEarning

   Python 5

2. TSTL TSTL Public

   A Task-Specific Transfer Learning Approach to Enhancing Small Molecule Retention Time Prediction with Limited Data

   Python 4

3. 3DMolMS 3DMolMS Public

   [Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations

   Python 23 7

4. 3DMolCSP 3DMolCSP Public

   [Analytical Chemistry] Enhanced Structure-Based Prediction of Chiral Stationary Phases for Chromatographic Enantioseparation from 3D Molecular Conformations

   Python 7 2

5. awesome-smallmol-massspec-ml awesome-smallmol-massspec-ml Public

   Awesome papers and codes list of small molecule mass spectrometry-related machine learning methods

   32 8

6. benb111/awesome-small-molecule-ml benb111/awesome-small-molecule-ml Public

   A curated list of resources for machine learning for small-molecule drug discovery

   227 28