Graph neural networks for materials science and chemistry.

Autor: Reiser P; Institute of Theoretical Informatics, Karlsruhe Institute of Technology, Am Fasanengarten 5, 76131 Karlsruhe, Germany.; Institute of Nanotechnology, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany., Neubert M; Institute of Theoretical Informatics, Karlsruhe Institute of Technology, Am Fasanengarten 5, 76131 Karlsruhe, Germany., Eberhard A; Institute of Theoretical Informatics, Karlsruhe Institute of Technology, Am Fasanengarten 5, 76131 Karlsruhe, Germany., Torresi L; Institute of Theoretical Informatics, Karlsruhe Institute of Technology, Am Fasanengarten 5, 76131 Karlsruhe, Germany., Zhou C; Institute of Theoretical Informatics, Karlsruhe Institute of Technology, Am Fasanengarten 5, 76131 Karlsruhe, Germany., Shao C; Institute of Theoretical Informatics, Karlsruhe Institute of Technology, Am Fasanengarten 5, 76131 Karlsruhe, Germany.; Present Address: Institute for Applied Informatics and Formal Description Systems, Karlsruhe Institute of Technology, Kaiserstr. 89, 76133 Karlsruhe, Germany., Metni H; Institute of Theoretical Informatics, Karlsruhe Institute of Technology, Am Fasanengarten 5, 76131 Karlsruhe, Germany.; ECPM, Université de Strasbourg, 25 Rue Becquerel, 67087 Strasbourg, France., van Hoesel C; Institute of Theoretical Informatics, Karlsruhe Institute of Technology, Am Fasanengarten 5, 76131 Karlsruhe, Germany.; Department of Applied Physics, Eindhoven University of Technology, Groene Loper 19, 5612 AP Eindhoven, The Netherlands., Schopmans H; Institute of Theoretical Informatics, Karlsruhe Institute of Technology, Am Fasanengarten 5, 76131 Karlsruhe, Germany.; Institute of Nanotechnology, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany., Sommer T; Institute of Theoretical Informatics, Karlsruhe Institute of Technology, Am Fasanengarten 5, 76131 Karlsruhe, Germany.; Institute for Theory of Condensed Matter, Karlsruhe Institute of Technology, Wolfgang-Gaede-Str. 1, 76131 Karlsruhe, Germany.; Present Address: School of Chemistry, Trinity College Dublin, College Green, Dublin 2, Ireland., Friederich P; Institute of Theoretical Informatics, Karlsruhe Institute of Technology, Am Fasanengarten 5, 76131 Karlsruhe, Germany.; Institute of Nanotechnology, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany.

Publikováno v: Communications materials [Commun Mater] 2022; Vol. 3 (1), pp. 93. Date of Electronic Publication: 2022 Nov 26.

Towards the prediction of drug solubility in binary solvent mixtures at various temperatures using machine learning.

Autor: Bao, Zeqing¹ (AUTHOR), Tom, Gary^2,3,4 (AUTHOR), Cheng, Austin^2,3,4 (AUTHOR), Watchorn, Jeffrey⁵ (AUTHOR), Aspuru-Guzik, Alán^{2,3,4,5,6,7,8,9} (AUTHOR), Allen, Christine^1,5,7 (AUTHOR) cj.allen@utoronto.ca

Publikováno v: Journal of Cheminformatics. 10/28/2024, Vol. 16 Issue 1, p1-17. 17p.

Efficient and Flexible Method for Reducing Moderate-Size Deep Neural Networks with Condensation.

Autor: Chen, Tianyi¹ (AUTHOR), Xu, Zhi-Qin John¹ (AUTHOR) xuzhiqin@sjtu.edu.cn

Publikováno v: Entropy. Jul2024, Vol. 26 Issue 7, p567. 27p.

A network analysis-based framework to understand the representation dynamics of graph neural networks.

Autor: Bonifazi, Gianluca¹ (AUTHOR), Cauteruccio, Francesco¹ (AUTHOR), Corradini, Enrico¹ (AUTHOR), Marchetti, Michele¹ (AUTHOR), Ursino, Domenico¹ (AUTHOR) d.ursino@univpm.it, Virgili, Luca¹ (AUTHOR)

Publikováno v: Neural Computing & Applications. Feb2024, Vol. 36 Issue 4, p1875-1897. 23p.

Graphfingerprint: graph embedding of graphs with almost constant sub-structures.

Autor: Serratosa, Francesc

Publikováno v: Pattern Analysis & Applications; Dec2024, Vol. 27 Issue 4, p1-10, 10p