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Sponsored AI Networking Cookbook: Practical recipes for AI-assisted network automation and development AI Networking Cookbook: Practical recipes for AI-assisted network automation and development

Author

Dario Baum

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#graph neural networks Open access Sep 2026

Can Machine Learning Predict Solvation Effects on Energies and Geometries of Highly Charged Molecules?

This work systematically investigates which model architectures and architectural components are required to predict solvation energies and corresponding forces for molecules with total charges ranging from −5 to +5, and shows that an explicit and robust treatment of molecular charge is essential for reliable performan...

Dario Baum, Lucas Visscher, A. Pausch · 0 citations
Open access

Machine Learning for the Acceleration of Quantum Chemical Simulations

The work presented in this thesis shows that efficient ML for quantum chemistry does not rely on a single universally optimal model class, and hybrid strategies that combine explicit physical models with learned components can be as effective as fully data-driven approaches while retaining the robustness and interpreta...

Dario Baum · 0 citations

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