Search Results for author: Artur M. Schweidtmann

Found 3 papers, 0 papers with code

Graph Machine Learning for Design of High-Octane Fuels

no code implementations1 Jun 2022 Jan G. Rittig, Martin Ritzert, Artur M. Schweidtmann, Stefanie Winkler, Jana M. Weber, Philipp Morsch, K. Alexander Heufer, Martin Grohe, Alexander Mitsos, Manuel Dahmen

We propose a modular graph-ML CAMD framework that integrates generative graph-ML models with graph neural networks and optimization, enabling the design of molecules with desired ignition properties in a continuous molecular space.

Global Optimization of Gaussian processes

no code implementations21 May 2020 Artur M. Schweidtmann, Dominik Bongartz, Daniel Grothe, Tim Kerkenhoff, Xiaopeng Lin, Jaromil Najman, Alexander Mitsos

Often, Gaussian processes are trained on datasets and are subsequently embedded as surrogate models in optimization problems.

Gaussian Processes

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