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Updated: Jun 30, 2025

Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA
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使用深度神经网络和控制模型预测化合物强度预测的预测准确度和不确定性之间的关系

Jannik P Roth1, Jürgen Bajorath2

  • 1Department of Life Science Informatics and Data Science, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Friedrich-Hirzebruch-Allee 5/6, 53115, Bonn, Germany.

Scientific reports
|March 20, 2024
PubMed
概括

在分子机器学习中不确定性量化缺乏标准. 这项研究发现,化合物强度预测准确性和模型不确定性之间几乎没有相关性,特别是在深度神经网络中.

关键词:
化合物强度预测的预测.机器学习 机器学习预测的准确性 预测的准确性不确定性量化不确定性的量化.

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