cs.AI updates on arXiv.org 07月30日 12:46
Adaptive Multimodal Protein Plug-and-Play with Diffusion-Based Priors
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本文介绍了一种名为Adam-PnP的插件式框架,通过整合多源实验数据指导蛋白质扩散模型,提高蛋白质结构生成的准确性,减少手动超参数调整需求。

arXiv:2507.21260v1 Announce Type: cross Abstract: In an inverse problem, the goal is to recover an unknown parameter (e.g., an image) that has typically undergone some lossy or noisy transformation during measurement. Recently, deep generative models, particularly diffusion models, have emerged as powerful priors for protein structure generation. However, integrating noisy experimental data from multiple sources to guide these models remains a significant challenge. Existing methods often require precise knowledge of experimental noise levels and manually tuned weights for each data modality. In this work, we introduce Adam-PnP, a Plug-and-Play framework that guides a pre-trained protein diffusion model using gradients from multiple, heterogeneous experimental sources. Our framework features an adaptive noise estimation scheme and a dynamic modality weighting mechanism integrated into the diffusion process, which reduce the need for manual hyperparameter tuning. Experiments on complex reconstruction tasks demonstrate significantly improved accuracy using Adam-PnP.

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蛋白质结构 扩散模型 Adam-PnP 实验数据 模型训练
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