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Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations2023 Journal of Chemical Information and Modeling article Physics and Astronomy Advanced Chemical Physics Studies Open access
Bharath Raghavan, Mirko Paulikat, Katya Ahmad, Lara Callea, Andrea Rizzi, Emiliano Ippoliti, +4 more
58citations -
Enabling Hyperparameter-Tuning of AI Models for Healthcare using the CoE RAISE Unique AI Framework for HPC2023 MIPRO ICT and Electronics Convention (MIPRO) conference-paper Computer Science Machine Learning and Data Classification
Morris Riedel, Chadi Barakat, Sebastian Johannes Fritsch, Andreas Lintermann, Andreas Schuppert, Sigurður Brynjólfsson, +2 more
1citations
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