Challenges for Kinetics Predictions via Neural Network Potentials: A Wilkinson's Catalyst Case.

Autor: Staub R; Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University, Kita 21, Nishi 10, Kita-ku, Sapporo 001-0021, Japan., Gantzer P; Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University, Kita 21, Nishi 10, Kita-ku, Sapporo 001-0021, Japan., Harabuchi Y; Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University, Kita 21, Nishi 10, Kita-ku, Sapporo 001-0021, Japan.; Japan Science and Technology Agency (JST), ERATO Maeda Artificial Intelligence in Chemical Reaction Design and Discovery Project, Kita 10, Nishi 8, Kita-ku, Sapporo 060-0810, Japan.; Department of Chemistry, Faculty of Science, Hokkaido University, Kita 10, Nishi 8, Kita-ku, Sapporo 060-0810, Japan., Maeda S; Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University, Kita 21, Nishi 10, Kita-ku, Sapporo 001-0021, Japan.; Japan Science and Technology Agency (JST), ERATO Maeda Artificial Intelligence in Chemical Reaction Design and Discovery Project, Kita 10, Nishi 8, Kita-ku, Sapporo 060-0810, Japan.; Department of Chemistry, Faculty of Science, Hokkaido University, Kita 10, Nishi 8, Kita-ku, Sapporo 060-0810, Japan.; Research and Services Division of Materials Data and Integrated System (MaDIS), National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba 305-0044, Japan., Varnek A; Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University, Kita 21, Nishi 10, Kita-ku, Sapporo 001-0021, Japan.; Laboratory of Chemoinformatics, UMR 7140, CNRS, University of Strasbourg, 67081 Strasbourg, France.

Publikováno v: Molecules (Basel, Switzerland) [Molecules] 2023 May 31; Vol. 28 (11). Date of Electronic Publication: 2023 May 31.

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In the 1980s, most Western countries decided to opt for a new public health approach based on learning strategies to fight HIV/AIDS. Within the new public health paradigm, every sexually active person protects him-/herself, whereas it is the infected

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0a1818b4d351d984127adcbb22c01055
https://doi.org/10.1007/s00103-007-0190-1