Multi-task neural networks and molecular fingerprints to enhance compound identification from LC-MS/MS data, Molecules (2022), 27, 5827 [link]. Data to reproduce the results are available at our website: https://michem.unimib.it/download/data/lc-ms-ms-to-fingerprints-dataset/
Milano Chemometrics and QSAR Research Group
Department of Earth and Environmental Sciences – University of Milano-Bicocca