Research Seminar on AI: Using Artificial Intelligence To Forecast Water Oxidation Catalysts

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Tuesday, March 28, 2023, 4:00pm

Artificial intelligence and various types of machine learning are of increasing interest not only in the natural sciences but also in a wide range of applied and engineering sciences. In this study, we rethink the view on combinatorial heterogeneous catalysis and combine machine learning methods with combinatorial approaches in electrocatalysis. Several machine learning methods were used to forecast water oxidation catalysts on the basis of literature published data sets and data from our own work. The machine learning models exhibit a decent prediction precision based on the data sets available and confirm that even simple models are suitable for good forecasts.

Dr. Stefan Palkovits is a Senior Scientist at the Institute for Technical and Macromolecular Chemistry at RWTH Aachen. He is a chemical engineer by training and received his Ph.D. in chemistry at the Max-Planck-Insitut für Kohlenforschung. His current research focus is electrochemistry and scientific computation in chemical reaction engineering mainly based on Python. The latter is also the topic of his own lecture at RWTH Aachen. He used this experience to broaden his research area towards GPU computing and Deep Learning applications in chemistry and chemical engineering.


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