| Autor: |
Unsleber JP; Laboratory of Physical Chemistry, ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland. |
| Jazyk: |
angličtina |
| Zdroj: |
Journal of chemical information and modeling [J Chem Inf Model] 2023 Jun 12; Vol. 63 (11), pp. 3392-3403. Date of Electronic Publication: 2023 May 22. |
| DOI: |
10.1021/acs.jcim.3c00102 |
| Abstrakt: |
Autonomously exploring chemical reaction networks with first-principles methods can generate vast data. Especially autonomous explorations without tight constraints risk getting trapped in regions of reaction networks that are not of interest. In many cases, these regions of the networks are only exited once fully searched. Consequently, the required human time for analysis and computer time for data generation can make these investigations unfeasible. Here, we show how simple reaction templates can facilitate the transfer of chemical knowledge from expert input or existing data into new explorations. This process significantly accelerates reaction network explorations and improves cost-effectiveness. We discuss the definition of the reaction templates and their generation based on molecular graphs. The resulting simple filtering mechanism for autonomous reaction network investigations is exemplified with a polymerization reaction. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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