Data as a Key Resource in Catalysis: A Community Account

Mendes, Pedro S. F. [Institute of Superior Tecnico (IST), Lisbon (Portugal); University of Lisbon (Portugal)] (ORCID:000000022768353X); López, Núria [Barcelona Institute of Science and Technology (BIST), Tarragona (Spain). Inst. of Chemical Research of Catalonia (ICIQ)]; De, Sandip [BASF SE, Ludwigshafen (Germany)]; Fushimi, Rebecca R. [Idaho National Laboratory (INL), Idaho Falls, ID (United States)] (ORCID:0000000275700234); Yildirim, Ramazan [Boğaziçi University, Istanbul (Turkey)]; Trunschke, Annette [Fritz Haber Institute of the Max Planck Society, Berlin (Germany)]

doi:10.1002/cctc.202501226

DOE OSTI · 3017322

Data as a Key Resource in Catalysis: A Community Account

Mendes, Pedro S. F. [Institute of Superior Tecnico (IST), Lisbon (Portugal); University of Lisbon (Portugal)] (ORCID:000000022768353X)·López, Núria [Barcelona Institute of Science and Technology (BIST), Tarragona (Spain). Inst. of Chemical Research of Catalonia (ICIQ)]·De, Sandip [BASF SE, Ludwigshafen (Germany)]·Fushimi, Rebecca R. [Idaho National Laboratory (INL), Idaho Falls, ID (United States)] (ORCID:0000000275700234)·Yildirim, Ramazan [Boğaziçi University, Istanbul (Turkey)]·Trunschke, Annette [Fritz Haber Institute of the Max Planck Society, Berlin (Germany)]

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Abstract

The deployment of artificial intelligence (AI) is transforming the scientific fields central to interdisciplinary catalysis research. By enabling more effective use of data, AI (including simpler machine learning and data science tools) holds great promise for accelerating discoveries. However, progress has so far been modest, largely due to the lack of standardized, machine-readable, and openly shared catalysis data. This perspective, accounting for community insights emerging at conferences, analyses the underlying reasons for these challenges and proposes solutions to a future whereFAIR data management becomes an integral part of research in catalysis. In the short-term, we deem that mandatory FAIR data depositing prior to scientific publications along with consensualized top-down guidelines on data sharing powered by ease-to-use tools can make the necessary step change happen to catalyse data as key resource in our community.

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Mendes, Pedro S. F. [Institute of Superior Tecnico (IST), Lisbon (Portugal); University of Lisbon (Portugal)] (ORCID:000000022768353X), López, Núria [Barcelona Institute of Science and Technology (BIST), Tarragona (Spain). Inst. of Chemical Research of Catalonia (ICIQ)], De, Sandip [BASF SE, Ludwigshafen (Germany)], Fushimi, Rebecca R. [Idaho National Laboratory (INL), Idaho Falls, ID (United States)] (ORCID:0000000275700234), Yildirim, Ramazan [Boğaziçi University, Istanbul (Turkey)], Trunschke, Annette [Fritz Haber Institute of the Max Planck Society, Berlin (Germany)]. 2025-12-09. Data as a Key Resource in Catalysis: A Community Account. https://doi.org/10.1002/cctc.202501226

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