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  1. shyiaw.github.io shyiaw.github.io Public

  2. College-Innovation-Project-3D-Molecular-Generation-for-Materials College-Innovation-Project-3D-Molecular-Generation-for-Materials Public

    分子生成是材料设计中的关键问题，致力于以低成本、高效率的方式设计具有预期物性的新型分子。近年来，深度生成模型在该领域得到广泛应用，而随着几何深度学习的发展，面向3D分子的生成模型因其能够直接生成分子构象并支持基于结构的设计而备受关注。本项目旨在系统总结基于深度神经网络的3D分子生成进展，并在此基础上开展基于贝叶斯流网络的3D分子生成模型研究。通过将几何信息融入贝叶斯流网络，增强模型对3D分子…

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