Adaptive Multimodal Protein Plug-and-Play with Diffusion-Based Priors
This work addresses a significant bottleneck in protein structure reconstruction for computational biology, though it appears incremental as it builds on existing diffusion-based priors.
The paper tackles the challenge of integrating noisy experimental data from multiple sources to guide diffusion models for protein structure generation, introducing Adam-PnP, a Plug-and-Play framework that improves reconstruction accuracy with adaptive noise estimation and dynamic modality weighting.
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.