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data or large data volumes in all information systems. We contribute methods and algorithms for machine learning, and data mining, including XAI, as well as for data access and query processing. Aarhus
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spectrometry-based metabolomics datasets, with discovery of unknown metabolites being a major focus. The laboratory is engaged in several metabolite discovery campaigns involving mining of large-scale
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cheminformatics or polymer informatics, molecular representations, descriptor engineering, RDKit, characterization-informed modeling, multimodal data fusion, interpretable machine learning, NLP, text mining
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