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sustainable production of fuels and chemicals

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sustainable production of fuels and chemicals ( sustainable-production-fuels-and-chemicals )

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Figure 8.2: The concept of artificial intelligence includes and expands on machine learning and deep learning techniques. way that make them easily Accessible, and that their representation follows accepted standards [6] and all specifications are open – hence data are Interoperable. These criteria enable the data to be used for research questions that could be different from their original purpose; hence data are Re-purposable or Reusable. If data were openly available and well described, many more people would work with the data, not only researchers within catalysis, but also for example computer scientists and applied mathematicians. We can expect surprises about what people will do with data when they are well characterized and made available, probably using tools that the current catalysis science community is unaware of. This was, for example, the case with a Kaggle challenge for an optoelectronic materials search [7], where nearly 900 groups of different backgrounds and approaches participated. The basis of useful data sharing is a suitable research-data infrastructure that facilitates ef- ficient data collection and description in terms of metadata and ontologies. In order to achieve the widespread adoption of these data-sharing principles by the catalysis community, we foresee the need to establish a new data infrastructure for materials data relevant to sustainable fuel and chemical production, both experimental and computational. This includes the definition of suitably descriptive metadata, which will then be provided by users for each uploaded entry. For compu- tational data, this implies that the full input and output files of the computations are provided, preventing the need to repeat calculations. Such a complete characterization of experimental data is more challenging, as it must encompass the sample (including its synthesis and history), the apparatus, and the measurement conditions and quantities. In general, the infrastructure should be as flexible as possible by not enforcing particular 84

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