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PUBLICATION
Aditya Divyakant Shrivastava, Neil Swainston, Soumitra Samanta, Ivayla Roberts, Marina Wright Muelas and Douglas B Kell,
MassGenie: A transformer - based deep learning method for identifying small molecules from their mass spectra, Biomolecules, 11(13), 1793, 2021
[pdf]
[bibtex]
[code]
Soumitra Samanta, Steve O'Hagan, Neil Swainston, Timothy J. Roberts and Douglas B. Kell,
VAE-Sim: a novel molecular similarity measure based on a variational autoencoder, Molecules, 25(15), 3446, 2020
[pdf]
[bibtex]
[code]
Douglas B. Kell, Soumitra Samanta, Neil Swainston,
Deep learning and generative methods in cheminformatics and chemical biology: navigating small molecule space intelligently, Biochemical Journal, 477(23), 4559-4580, 2020
[pdf]
[bibtex]
[code]
Yash Khemchandani, Steve O'Hagan, Soumitra Samanta, Neil Swainston, Timothy J. Roberts, Danushka Bollegala and Douglas B. Kell,
DeepGraphMolGen, a multi-objective, computational strategy for generating molecules with desirable properties: a graph convolution and reinforcement learning approach, Journal of Cheminformatics, 12, 53, 2020
[pdf]
[bibtex]
[code]
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