提出可发现稀疏性与非平稳性的精确高斯过程核函数,支持百万级数据计算。
Compactly-supported nonstationary kernels for computing exact Gaussian processes on big data
- 设计新型紧支撑非平稳核,自动捕捉数据稀疏与变化模式。
- 在超百万温度数据上实现精确建模,性能超越现有地球科学方法。
- 适合需要高精度不确定性建模的科研与工业场景,如气候预测。
高斯过程(GP)是一种广泛应用的概率机器学习方法,能隐式刻画不确定性,适用于非线性过程的随机函数逼近与建模。传统GP使用平稳核,限制灵活性,且精确推断难以处理超过约一万点的数据集。现代方法多忽略非平稳性,而所有可扩展方案均通过近似高斯似然,可能引入主观性与误差。本文显式推导出一种新核函数,可主动发现并编码稀疏性与非平稳性。将该核嵌入全贝叶斯GP模型,并利用高性能计算资源,实现对海量数据的分析。在多种合成数据上,新核性能优于现有精确与近似GP方法。此外,在超过一百万条日最高气温测量数据上进行时空预测,结果显著优于地球科学领域当前最优方法。该工作使具备超可扩展、稀疏发现能力的非平稳核的精确高斯过程真正具备与各类机器学习方法竞争的能力。
原文摘要 · Abstract (English)
The Gaussian process (GP) is a widely used probabilistic machine learning method with implicit uncertainty characterization for stochastic function approximation, stochastic modeling, and analyzing real-world measurements of nonlinear processes. Traditional implementations of GPs involve stationary kernels (also termed covariance functions) that limit their flexibility, and exact methods for inference that prevent application to data sets with more than about ten thousand points. Modern approaches to address stationarity assumptions generally fail to accommodate large data sets, while all attempts to address scalability focus on approximating the Gaussian likelihood, which can involve subjectivity and lead to inaccuracies. In this work, we explicitly derive an alternative kernel that can discover and encode both sparsity and nonstationarity. We embed the kernel within a fully Bayesian GP model and leverage high-performance computing resources to enable the analysis of massive data sets. We demonstrate the favorable performance of our novel kernel relative to existing exact and approximate GP methods across a variety of synthetic data examples. Furthermore, we conduct space-time prediction based on more than one million measurements of daily maximum temperature and verify that our results outperform state-of-the-art methods in the Earth sciences. More broadly, having access to exact GPs that use ultra-scalable, sparsity-discovering, nonstationary kernels allows GP methods to truly compete with a wide variety of machine learning methods.
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