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Updated: Jun 20, 2025

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用结构化状态空间序列模型进行化学语言建模

Rıza Özçelik1,2, Sarah de Ruiter1, Emanuele Criscuolo1

  • 1Institute for Complex Molecular Systems and Department of Biomedical Engineering, Eindhoven University of Technology, Eindhoven, The Netherlands.

Nature communications
|July 22, 2024
PubMed
概括

结构化状态空间序列 (S4) 模型在药物设计中的生成深度学习方面显示出前景. 这种新方法推进了化学语言建模,用于发现新的生物活性分子.

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Mechanistic models are utilized in individual analysis using single-source data, but imperfections arise due to data collection errors, preventing perfect prediction of observed data. The mathematical equation involves known values (Xi), observed concentrations (Ci), measurement errors (εi), model parameters (ϕj), and the related function (ƒi) for i number of values. Different least-squares metrics quantify differences between predicted and observed values. The ordinary least...
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