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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
Full Citation ; more papers on: InChI Overview, Science
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
Full Citation ; more papers on: AI/ML
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
Full Citation ; more papers on: AI/ML
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
Full Citation ; more papers on: Science
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
Full Citation ; more papers on: Drug Design
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
Full Citation ; more papers on: AI/ML
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
Full Citation ; more papers on: AI/ML
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
Full Citation ; more papers on: Drug Design