Klaus-Robert Müller — Papers on Cortexa

arxivcs.LGphysics.chem-ph2026-06-29

ReactionAtlas: Ab origine exploration of chemical reaction networks with machine learning

Stefan Gugler, Max Eissler, Khaled Kahouli, Klaus-Robert Müller

Mapping a chemical reaction network, the graph of minima and transition states (TS) and the elementary reactions connecting them, is the natural language of chemistry, from catalysis to combustion to the origin of life. Constructing such a reaction network for a given chemistry h…

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arxivcs.LG2026-06-25

Explaining Temporal Graph Neural Networks via Feature-induced Information Flow

Ping Xiong, Thomas Schnake, Klaus-Robert Müller, Shinichi Nakajima

Event-based Temporal Graph Neural Networks (ETGNNs) have demonstrated strong performance across a wide range of applications, including social network analysis, epidemic tracing, recommender systems, and political event forecasting. However, their increasing complexity poses sign…

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