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spectrum prediction

4 papers

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Co-occurring keywords · papers mentioning both

graph neural network (3) mass spectrometry (2) molecular graph (2) spectroscopic analysis (1) chemical formula (1) computational metabolomics (1) transformer model (1) proteomics dataset (1) peptide prediction (1) retention time (1)

Papers

Artificial Intelligence in Spectroscopy: Advancing Chemistry from Prediction To Generation and Beyond IJCAI 2025 Efficiently predicting high resolution mass spectra with graph neural networks ICML 2023 Prefix-Tree Decoding for Predicting Mass Spectra from Molecules NeurIPS 2023 PROSPECT: Labeled Tandem Mass Spectrometry Dataset for Machine Learning in Proteomics NeurIPS 2022