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Nigam et al. reported a genetic algorithm (GA) utilizing the SELFIES representation and also propose an adaptive, neural network-based penalty that is supposed to improve the diversity of the generated molecules. The main claims of the paper are that
Externí odkaz:
http://arxiv.org/abs/2102.00700
Publikováno v:
In Chemical Engineering Journal 15 January 2023 456
Autor:
Charalambous, Charithea, Moubarak, Elias, Schilling, Johannes, Sanchez Fernandez, Eva, Wang, Jin-Yu, Herraiz, Laura, Mcilwaine, Fergus, Peh, Shing Bo, Garvin, Matthew, Jablonka, Kevin Maik, Moosavi, Seyed Mohamad, Van Herck, Joren, Ozturk, Aysu Yurdusen, Pourghaderi, Alireza, Song, Ah-Young, Mouchaham, Georges, Serre, Christian, Reimer, Jeffrey A., Bardow, André, Smit, Berend
Publikováno v:
Nature; Aug2024, Vol. 632 Issue 8023, p89-94, 6p
Akademický článek
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Autor:
Charalambous, Charithea, Moubarak, Elias, Schilling, Johannes, Fernandez, Eva Sanchez, Wang, Jin-Yu, Herraiz, Laura, McIlwaine, Fergus, Jablonka, Kevin Maik, Moosavi, Seyed Mohamad, Van Herck, Joren, Mouchaham, Georges, Serre, Christian, Bardow, André, Smit, Berend, Garcia, Susana
The data repository contains three folders: 1. "CIFS", and itincludes all structure files 2."Properties", and it includes all geometric and adsorption properties for simulated and experimental structures 3. ""KPIs", and it includes KPIs for all the c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2382512fa70ef2b8f21b051ab607ac36
Publikováno v:
In Computer Aided Chemical Engineering 2018 43:1649-1654
Finding the optimal solid adsorbent to capture CO2 for a given source of CO(2 )and sink (destination) of CO2 is an interesting scientific and technological question. There are millions of materials to choose from and we lack the capacity to synthesiz
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od_______185::6f6a6e68e16dc033a6af11499640a5f6
https://infoscience.epfl.ch/record/289864
https://infoscience.epfl.ch/record/289864