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  • The search for best performing catalysts leads to high-dimensional optimization tasks. They are by far most frequently tackled using evolutionary algorithms, usually implemented in systems developed specifically for the area of catalysis. Their fitness functions are black-box functions with costly and time-consuming empirical evaluation. This suggests to apply surrogate modeling. The paper points out three difficulties challenging the application of surrogate modeling to catalysts optimization: mixed-variables optimization, assessing the suitability of different models, and scalarization of multiple objectives. It then provides examples of how those challenges are tackled in real-world catalysts optimization tasks. The examples are based on results obtained in three such tasks using one of specific evolutionary optimization systems for catalysis.
  • The search for best performing catalysts leads to high-dimensional optimization tasks. They are by far most frequently tackled using evolutionary algorithms, usually implemented in systems developed specifically for the area of catalysis. Their fitness functions are black-box functions with costly and time-consuming empirical evaluation. This suggests to apply surrogate modeling. The paper points out three difficulties challenging the application of surrogate modeling to catalysts optimization: mixed-variables optimization, assessing the suitability of different models, and scalarization of multiple objectives. It then provides examples of how those challenges are tackled in real-world catalysts optimization tasks. The examples are based on results obtained in three such tasks using one of specific evolutionary optimization systems for catalysis. (en)
Title
  • Surrogate Modeling in the Evolutionary Optimization of Catalytic Materials
  • Surrogate Modeling in the Evolutionary Optimization of Catalytic Materials (en)
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  • Surrogate Modeling in the Evolutionary Optimization of Catalytic Materials
  • Surrogate Modeling in the Evolutionary Optimization of Catalytic Materials (en)
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  • RIV/67985807:_____/12:00380963!RIV13-GA0-67985807
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  • I, P(GA201/08/0802), P(GAP202/11/1368)
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  • 172601
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  • RIV/67985807:_____/12:00380963
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  • evolutionary optimization; mixed optimization; surrogate modeling; model suitability; applications in chemistry (en)
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  • [E1C5CB26E13A]
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  • Philadelphia
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  • New York
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  • GECCO '12. Proceedings of the fourteenth international conference on Genetic and evolutionary computation conference
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  • Bajer, Lukáš
  • Holeňa, Martin
  • Linke, D.
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  • 000309611100137
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  • ACM
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  • 978-1-4503-1177-9
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