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Figure 8.1: The multi-scale nature of heterogeneous catalysis. a) Electronic structure calculations provide information on individual elementary processes in the catalytic cycle. b) First-principles microkinetic models use this information to evaluate the interplay between all elementary processes and establish the intrinsic catalytic activity. d) The integration into transport models determines how this activity interfaces with the overall macroscopic flow of heat and mass. c) For real catalysts, this integration requires an intermediate step appropriately coarse-graining over the catalyst microstructure. Note that the direction is not just from left to right but e.g. step b) may indicate that more studies of step a) need to be performed. Reproduced with permission from [4]. 8.2.3 Artificial intelligence Artificial intelligence tools promise to decipher and take advantage of the data deluge introduced by the 4 V challenge. Note that we use AI as an umbrella term that includes all of the machine learning methodology as illustrated in Figure 8.2. While many powerful AI techniques have already been devised and are readily available e.g. as open source, many challenges remain for their effective use in catalyst design. The efficiency of AI methods depends strongly on the problem representation (i.e. the employed descriptors), and a large effort is necessary to translate the domain knowledge of catalysis science into efficient representations/descriptors for AI applications. 8.3 Future research needs Based on the current state of the art and scientific challenges outlined above, we have identified the following five research areas that deserve and urgently need attention in the near future. 8.3.1 Establishing the wide use of FAIR data infrastructure, metadata, ontolo- gies, and databases Open and effective data sharing implies the consideration of what are now called the FAIR data principles [5], which state that data are Findable for anyone interested, that they are stored in a 83PDF Image | sustainable production of fuels and chemicals
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