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by exploiting foundational machine-learning potentials such as MACE, SevenNet, or Orb-V3. The predictions will then be progressively refined and verified by DFT and, ultimately, tested experimentally
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for such applications. To respond to these challenges, this project aims to investigate automated decision making based on machine learning. The candidate (H/F) will propose and validate centralized as
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, engineering, bioinformatics, machine learning, artificial intelligence) to support minimally invasive and targeted preventive and predictive medicine capable of limiting age-related functional disorders
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experimental parameters (time, temperature). To optimize these parameters, active learning techniques based on Bayesian optimization will be applied. In situ or ex situ characterizations (FTIR, ¹¹B/¹H NMR, HP