Samankaltainen aineisto
Näytetään aineistoja, joilla on samankaltainen nimeke tai asiasanat.
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Computational thermochemistry : extension of Benson group additivity approach to organoboron compounds and reliable predictions of their thermochemical properties
Vuori, Hannu T.; Rautiainen, J. Mikko; Kolehmainen, Erkki T.; Tuononen, Heikki M. (Royal Society of Chemistry (RSC), 2022)High-level computational data for standard gas phase enthalpies of formation, entropies, and heat capacities are reported for 116 compounds of boron. A comparison of the results with extant experimental and computational ... -
Machine Learning for Predicting Chemical Potentials of Multifunctional Organic Compounds in Atmospherically Relevant Solutions
Hyttinen, Noora; Pihlajamäki, Antti; Häkkinen, Hannu (American Chemical Society (ACS), 2022)We have trained the Extreme Minimum Learning Machine (EMLM) machine learning model to predict chemical potentials of individual conformers of multifunctional organic compounds containing carbon, hydrogen, and oxygen. The ... -
Overlay databank unlocks data-driven analyses of biomolecules for all
Kiirikki, Anne M.; Antila, Hanne S.; Bort, Lara S.; Buslaev, Pavel; Favela-Rosales, Fernando; Ferreira, Tiago Mendes; Fuchs, Patrick F. J.; Garcia-Fandino, Rebeca; Gushchin, Ivan; Kav, Batuhan; Kučerka, Norbert; Kula, Patrik; Kurki, Milla; Kuzmin, Alexander; Lalitha, Anusha; Lolicato, Fabio; Madsen, Jesper J.; Miettinen, Markus S.; Mingham, Cedric; Monticelli, Luca; Nencini, Ricky; Nesterenko, Alexey M.; Piggot, Thomas J.; Piñeiro, Ángel; Reuter, Nathalie; Samantray, Suman; Suárez-Lestón, Fabián; Talandashti, Reza; Ollila, O. H. Samuli (Nature Publishing Group, 2024)Tools based on artificial intelligence (AI) are currently revolutionising many fields, yet their applications are often limited by the lack of suitable training data in programmatically accessible format. Here we propose ... -
Knowledge mining of unstructured information : application to cyber domain
Takko, Tuomas; Bhattacharya, Kunal; Lehto, Martti; Jalasvirta, Pertti; Cederberg, Aapo; Kaski, Kimmo (Nature Publishing Group, 2023)Information on cyber-related crimes, incidents, and conflicts is abundantly available in numerous open online sources. However, processing large volumes and streams of data is a challenging task for the analysts and experts, ... -
Experimental and computational studies of unconventional main group compounds : stable radicals and reactive intermediates
Hurmalainen, Juha (University of Jyväskylä, 2017)Ever since their discovery, radicals have intrigued the minds of experimental and theoretical chemists alike. While the vast majority of radicals are transient species, a large number of stable and persistent radicals ...
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