Evolutionary optimization of catalysts assisted by neural-network learning

  • Authors:
  • Martin Holeňa;David Linke;Uwe Rodemerck

  • Affiliations:
  • ICS AS, FIT CTU, Prague, Czech Republic;Leibniz Institute for Catalysis, Rostock, Germany;Leibniz Institute for Catalysis, Rostock, Germany

  • Venue:
  • SEAL'10 Proceedings of the 8th international conference on Simulated evolution and learning
  • Year:
  • 2010

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Abstract

This paper presents an important real-world application of both evolutionary computation and learning, an application to the search for optimal catalytic materials. In this area, evolutionary and especially genetic algorithms are encountered most frequently. However, their application is far from any standard methodology, due to problems with mixed optimization and constraints. The paper describes how these difficulties are dealt with in the evolutionary optimization system GENACAT, recently developed for searching optimal catalysts. It also recalls that the costly evaluation of objective functions in this application area can be tackled through learning suitable regression models of those functions, called surrogate models. Ongoing integration of neural-networks-based surrogate modelling with GENACAT is illustrated on two brief examples.