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English(EN) MolPIF: A Parameter Interpolation Flow Model for Molecule Generation

MolPIF模型统一了连续和离散的分子生成

作者 PulseAugur 编辑部 · [1 个来源] ·

研究人员开发了MolPIF，这是一种新颖的参数插值流模型，旨在统一分子设计中连续原子坐标和离散原子类型的生成。该方法通过在参数空间中插值分布来解决当前深度生成模型的局限性，理论上可以优化连续和离散的分子变量。在CrossDocked2020数据集上，MolPIF在结合亲和力、化学有效性和几何保真度方面表现优于现有方法，有望应用于药物设计中的先导化合物优化。 AI

排序理由 该集群包含一篇详细介绍新分子生成模型的论文。[lever_c_demoted from research: ic=1 ai=1.0]

在 arXiv cs.LG 阅读 →

AI 生成摘要 · Google Gemini · 来自 1 个来源。 我们如何撰写摘要 →

MolPIF模型统一了连续和离散的分子生成

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该集群包含一篇详细介绍新分子生成模型的论文。[lever_c_demoted from research: ic=1 ai=1.0]
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报道来源 [1]

  1. arXiv cs.LG TIER_1 English(EN) · Yaowei Jin, Junjie Wang, Yufan Tang, Wenkai Xiang, Duanhua Cao, Dan Teng, Zhehuan Fan, Jiacheng Xiong, Xia Sheng, Chuanlong Zeng, Duo An, Mingyue Zheng, Shuangjia Zheng, Qian Shi ·

    MolPIF：用于分子生成的参数插值流模型

    arXiv:2507.13762v4 Announce Type: replace Abstract: Motivation: Structure-based drug design (SBDD) has advanced with deep generative models, but bridging the gap between continuous atomic coordinates and discrete atom types remains a challenge. Current approaches, such as diffusi…

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