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Theoretical and Computational Chemistry

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Henry Heberle

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Theoretical and Computational Chemistry

ChemInformatics Model Explorer (CIME): Exploratory analysis of chemical model explanations

Christina Humer, Henry Heberle, Floriane Montanari, Thomas Wolf, Florian Huber, Ryan Henderson, Julian Heinrich, Marc Streit

Version 1 posted 01 December 2021

505

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Theoretical and Computational Chemistry

CIME4R: Exploring iterative, AI-guided chemical reaction optimization campaigns in their parameter space

Christina Humer, Rachel Nicholls, Henry Heberle, Moritz Heckmann, Michael Pühringer, Thomas Wolf, Maximilian Lübbesmeyer, Julian Heinrich, Julius Hillenbrand, Giulio Volpin, Marc Streit

Version 1 posted 22 December 2023

251

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