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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

Markus Reiher

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Preprint Aug 2026

General Symmetry-Based Potential Energy Surface Grid Reduction in Normal Coordinates

The construction of a grid-based potential energy surface (PES) can be prohibitively expensive as the number of grid points grows exponentially with molecular size. Molecular symmetry can reduce this cost by eliminating symmetry-equivalent points. We present an algebraic symmetry-based grid reduction method, ASyBGR, th...

Can Liao, Markus Reiher · 0 citations
Open access Sep 2026

VizChemoton: Visualization of Quantum Chemical Reaction Networks and Their Cheminformatics Features

Automated explorations of chemical reaction networks (CRNs) guided by quantum chemistry (QC) calculations are undergoing rapid development that enables numerous applications. However, CRNs are accessible primarily through specialized quantum chemistry software without interface for cheminformatic exploitation of the ge...

E. Petrus, Diego Garay-Ruiz, Thomas Weymuth et al. · 0 citations
Preprint Aug 2026

OrbGNN: A Wave function-based Machine Learning Interelectronic Representation

OrbGNN is presented, an electronic structure graph architecture analogous to molecular graph and MLIP frameworks, where pair-orbital interactions constitute the graph representation, while orbital entanglement encodes the connectivity between them.

Brody Quebedeaux, Shahzad Akram, Markus Reiher et al. · 0 citations

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