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Benchmarking machine-readable vectors of chemical reactions on computed activation barriers

Digital Discovery, 2024, Advance ArticleDOI: 10.1039/D3DD00175J, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Puck van Gerwen, Ksenia R. Briling, Yannick Calvino Alonso, Malte Franke, Clemence CorminboeufWe benchmark various methods for the prediction of computed activation barriers on

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High-throughput Quantum Theory of Atoms in Molecules (QTAIM) for Geometric Deep Learning of Molecular and Reaction Properties

Digital Discovery, 2024, Accepted ManuscriptDOI: 10.1039/D4DD00057A, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. Santiago Vargas, Winston Gee, Anastassia AlexandrovaWe present a package, Generator, for geometric molecular property prediction based on topological features of quantum mechanical electron density.

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Automated extraction of synthesis parameters of pulsed laser-deposited materials from scientific literature

Digital Discovery, 2024, Advance ArticleDOI: 10.1039/D4DD00051J, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Rajan Kumar, Ablokit Joshi, Salman A. Khan, Shikhar MisraAn efficient data-driven literature-based discovery approach is utilized, that is capable of extracting knowledge from materials

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The automated discovery of kinetic rate models – methodological frameworks

Digital Discovery, 2024, Advance ArticleDOI: 10.1039/D3DD00212H, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. Miguel Ángel de Carvalho Servia, Ilya Orson Sandoval, King Kuok (Mimi) Hii, Klaus Hellgardt, Dongda Zhang, Ehecatl Antonio del Rio ChanonaTwo automated knowledge discovery

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Automatic image processing of cavitation bubbles to analyze the properties of petroleum products

Digital Discovery, 2024, Advance ArticleDOI: 10.1039/D4DD00003J, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. Timur Aliev, Ilya Korolev, Olga Burdulenko, Ekaterina Alchinova, Anton Subbota, Mikhail Yasnov, Michael Nosonovsky, Ekaterina V. SkorbMachine-vision analysis of a frame with a gas

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