InChI: open-source chemical structure representation algorithm

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Recent advances in computational modeling of MOFs: From molecular simulations to machine learning
Hakan Demir, Hilal Daglar, Hasan Can Gulbalkan, Gokhan Onder Aksu, Seda Keskin, Coordination Chemistry Reviews v 484, (1 June 2023) 215112
DOI: https://doi.org/10.1016/j.ccr.2023.215112
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GC-EI-MS datasets of trimethylsilyl (TMS) and tert-butyl dimethyl silyl (TBDMS) derivatives for development of machine learning-based compound identification approaches
Milka Ljoncheva, Sintija Stevanoska, Tina Kosjek, Sašo Džeroski, (2022) J.Chem. 14(1):62
DOI: https://doi.org/10.1016/j.dib.2023.109138
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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
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VisMole: a molecular representation based on voxel for molecular property prediction
Qiang Tong, Jiahao Shen, Xiulei Liu, 5th Int Conf on Comp Inf Sci & AI (CISAI 2022) (March 2023) 1256628
DOI: https://doi.org/10.1117/12.2667694
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Transformer Performance for Chemical Reactions: Analysis of Different Predictive and Evaluation Scenarios
Fernando Jaume-Santero, Alban Bornet*, Alain Valery, Nona Naderi, David Vicente Alvarez, Dimitrios Proios, Anthony Yazdani, Colin Bournez, Thomas Fessard, and Douglas Teodoro, J. Chem. Inf. Model. 2023, 63, 7, 1914–1924
DOI: https://doi.org/10.1117/12.2667694
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Combining Machine Learning with Physical Knowledge in Thermodynamic Modeling of Fluid Mixtures
Fabian Jirasek and Hans Hasse, Ann Rev of Chem and Bio Eng, Vol 14 (June 2023)
DOI: https://doi.org/10.1146/annurev-chembioeng-092220-025342
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Physicochemical properties, drug likeness, ADMET, DFT studies, and in vitro antioxidant activity of oxindole derivatives
Imad Ahmad, Haroon Khan, Goncagül Serdaroğlu, Comp Bio and Chem 104 (2023) 107861
DOI: https://doi.org/10.1016/j.compbiolchem.2023.107861
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Design and Diversity Analysis of Chemical Libraries in Drug Discovery
Dionisio A. Olmedo, Armando A. Durant-Archibold, José Luis López-Pérez, José L. Medina-Franco, ChemRxiv. Cambridge: Cambridge Open Engage; 2023; preprint.
DOI: https://chemrxiv.org/engage/chemrxiv/article-details/640e39ae7290f69f8ee0fe51
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