PTML models for cross-coupling reactions catalyzed by nanoparticles

Authors and affiliations:

Andrea Ruiz-Escudero,a,b Sonia Arrasate,c and Humberto González-Díaz,c,d*

a. Department of Computer Science and Information Technologies, Faculty of Computer Science, CITIC-Research Centre of Information and Communication Technologies, University of A Coruña, Campus Elviña s/n, 15071, A Coruña, Spain.

b. IKERDATA S.L., ZITEK, University of Basque Country UPVEHU, Rectorate Building, 48940 Leioa, Spain.

c. Department of Organic and Inorganic Chemistry, Faculty of Science and Technology, University of The Basque Country (UPV/EHU), P.O. Box 644, 48080, Bilbao, Spain.

d. IKERBASQUE, Basque Foundation for Science, 48011, Bilbao, Spain.

*Correspondence: humberto.gonzalezdiaz@ehu.eus

Supporting information files contain the following information: MLP model file contains the ANN model in c trained and validated in this paper with the input xls file. Supporting Info file SI01.xlsx contains the raw data, PT operators of the different partitions and the results obtained with the different MLR and ANN models. Supporting info file SI00.docx contains the description of the symbols of the Molecular descriptors (Dk), functional variables (Vk) and condition/labelling variables (cj) used in the database, along with Statistical results of the MLR models.

A.R.E.: Data curation, Formal Analysis, Investigation, Methodology, Resources, Software, Validation, Visualization, Writing – original draft, Writing – review & editing.

S.A.: Conceptualization, Formal Analysis, Funding acquisition, Investigation, Methodology, Project administration, Resources, Software, Supervision, Validation, Visualization, Writing – review & editing.

H.G.D.: Conceptualization, Data curation, Formal Analysis, Funding acquisition, Investigation, Methodology, Project administration, Resources, Software, Supervision, Validation, Visualization, Writing – review & editing.

The authors acknowledge financial support from IKERDATA S.L. INVESTIGO program, funded by LANBIDE and European Commission, NextGenerationEU, 2022-2024, Grant PID2019- 104148GB-I00 funded by MCIN/AEI/ 10.13039/501100011033, and Grants ELKARTEK 2022 (KK-2022/00032), 2022 - 2023, and IT1558-22, 2022-2025, funded by Basque Government/Eusko Jaurlaritza.