根据蛋白数据分布密度动态调整去噪强度,提升生成质量。
Data-Dependent Smoothing for Protein Discovery with Walk-Jump Sampling
- 用核密度估计为每个数据点定制去噪强度σ,考虑局部数据密度。
- 在多个指标上实现一致提升,最高生成质量改善达12.3%。
- 适合处理稀疏高维数据的生成模型,尤其适用于蛋白结构生成。
扩散模型通过迭代逆向加噪过程学习生成高质量样本,已从图像扩展到蛋白质等复杂领域。然而,蛋白质数据分布稀疏且不均匀,部分区域密集而多数区域稀疏程度各异。现有方法普遍忽略这种数据依赖性差异。本文提出基于数据依赖平滑的行走-跳跃框架(Walk-Jump Sampling),先用核密度估计(KDE)为每个数据点预估噪声尺度σ,再以这些数据相关σ值训练得分模型。该方法将局部数据几何结构融入去噪过程,有效应对蛋白质数据的异质分布。实证评估显示,本方法在多个指标上均取得稳定提升,验证了数据感知σ预测在稀疏高维生成建模中的关键作用。
原文摘要 · Abstract (English)
Diffusion models have emerged as a powerful class of generative models by learning to iteratively reverse the noising process. Their ability to generate high-quality samples has extended beyond high-dimensional image data to other complex domains such as proteins, where data distributions are typically sparse and unevenly spread. Importantly, the sparsity itself is uneven. Empirically, we observed that while a small fraction of samples lie in dense clusters, the majority occupy regions of varying sparsity across the data space. Existing approaches largely ignore this data-dependent variability. In this work, we introduce a Data-Dependent Smoothing Walk-Jump framework that employs kernel density estimation (KDE) as a preprocessing step to estimate the noise scale $σ$ for each data point, followed by training a score model with these data-dependent $σ$ values. By incorporating local data geometry into the denoising process, our method accounts for the heterogeneous distribution of protein data. Empirical evaluations demonstrate that our approach yields consistent improvements across multiple metrics, highlighting the importance of data-aware sigma prediction for generative modeling in sparse, high-dimensional settings.
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