Papers on InChI using various AI/ML approaches

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IUPAC International Chemical Identifier (InChI)-related education and training materials through InChI Open Education Resource (OER)
Cornell, Andrew P., Kim, Sunghwan, Cuadros, Jordi, Bucholtz, Ehren C., Pence, Harry E., Potenzone, Rudy and Belford, Robert E.
Chemistry Teacher International, 2024. https://doi.org/10.1515/cti-2023-0009
DOI: https://doi.org/10.1515/cti-2023-0009

Combustion, Chemistry, and Carbon Neutrality
Katharina Kohse-Höinghaus
Proceedings Volume 12566, 5th Int Conf on Comp Info Sci & AI (CISAI 2022); 1256628 (2023)
DOI: https://doi.org/10.1021/acs.chemrev.2c00828

Biosynthesis and Biological Profiling of Collinolactone and Semisynthetic Derivatives and MetaboIDent, a Novel Tool for Automated Dereplication
JC Schmid
Ph D Dissertation; Mathematics and Natural Sciences. Eberhard Karls University of Tübingen.
DOI: https://tobias-lib.ub.uni-tuebingen.de/xmlui/bitstream/handle/10900/137947/Dissertation_Schmid.pdf?sequence=2&isAllowed=y

Automatic kinetic model generation: a novel modeling approach for liquid-phase processes
Gust Popelier
Dissertation for Master of Science in Chemical Engineering, Ghent U (2022).
DOI:

The Next Frontier of Environmental Unknowns: Substances of Unknown or Variable Composition, Complex Reaction Products, or Biological Materials (UVCBs)
Adelene Lai, Alex M. Clark, Beate I. Escher, Marc Fernandez, Leah R. McEwen, Zhenyu Tian, Zhanyun Wang, Emma L. Schymanski
Environ. Sci. Technol. 2022.
DOI: https://doi.org/10.1021/acs.est.2c00321

Oxygen Isotope Exchange Reaction for Untargeted LC–MS Analysis
S Osipenko, A Zherebker, L Rumiantseva, O Kovaleva…
Journal of the American Society for Mass Spectrometry. 2022
DOI: https://doi.org/10.1021/jasms.1c00383

A general procedure for rounding m/z values in low-resolution mass spectra
Mikhail Khrisanfov, Andrey Samokhin
Rapid Comm in Mass Spec Volume36, Issue11 2022.
DOI: https://doi.org/10.1002/rcm.9294

Yuel: Improving the Generalizability of Structure-Free Compound–Protein Interaction Predictions
J Wang, NV Dokholyan
Chem. Inf. Model (2022) 463–471
DOI: https://doi.org/10.1021/acs.jcim.1c01531

Computational methods on food contact chemicals: Big data and in silico screening on nuclear receptors family
Pietro Cozzini; Francesca Cavaliere; Giulia Spaggiari; Gianluca Morelli; Marco Riani
Chemosphere 292 (2022) 133422.
DOI: https://doi.org/10.1016/j.chemosphere.2021.133422

A chemical kinetic mechanism for combustion and flame propagation of CH2F2/O2/N2 mixtures
Donald R. Burgess Jr., Valeri I. Babushok, Jeffrey A. Manion
Int. J. Chem. Kinet. 61 (2021)
DOI: https://doi.org/10.1002/kin.21549