josiehong / awesome-mass-spectrometry-ml

Awesome papers and codes list of analytical chemistry-related deep learning methods

Hi there 👋

I'm a PhD student in Computer Science

• 🖥️ Deep Learning
• 🧬 Structural Bioinformatics
• 🧪 Analytical Chemistry

I'm working on

• Molecular representation learning
• Molecular tandem mass spectra/properties prediction
• Small molecule identification

I used to work on

• Video object tracking and segmentation

awesome-mass-spectrometry-ml's Issues

some paper may interested

spectral prediction
10.1021/acs.analchem.3c02413
http://arxiv.org/abs/2306.16085
10.1038/s42004-023-00932-3
10.12688/f1000research.52549.1
10.1101/2023.07.06.547963

rt prediction
10.1093/bioinformatics/btae084
10.1016/j.chroma.2023.464439
10.26434/chemrxiv-2023-1mq73
10.1021/acs.analchem.1c03250
10.1007/s00216-020-02905-0
10.1021/acs.analchem.0c04071

formula prediction
10.1021/acs.jcim.3c01082
10.1038/s42256-023-00708-3

similarity prediction
10.1021/acs.analchem.8b05405
10.1038/s41467-023-39279-7
10.1101/2024.03.25.586580
10.1186/s13321-021-00558-4
10.1371/journal.pcbi.1008724
10.1021/acs.analchem.3c00260

ccs prediction
10.1038/s42004-023-00939-w