GNet: A scalable and flexible Gaussian process network with nonparametric neurons

We develop GNet, a scalable and flexible Gaussian process network with nonparametric activation functions modeled by Gaussian processes. To reduce computational and storage costs, we introduce the jointly inverse Kalman filter, a fast algorithm together with closed-form expressions of gradients for accelerating model training and predictions without the need to form covariance matrices. Using a unified optimization setting, GNet shows competitive performance across a diverse range of test problems, including predicting nonlinear functions, nonparametric regression of real-world data, and predicting one-body direct correlation functions with high-dimensional inputs in classical density function theory. The strong performance of GNet, accelerated by the jointly inverse Kalman filter, suggests broad applicability to large-scale predictive modeling with substantially reduced computational and storage costs.

Long-Term Probabilistic Forecast of Vegetation Conditions Using Climate Attributes in the Four Corners Region

Weather conditions can drastically alter the state of crops and rangelands, and in turn, impact the incomes and food security of individuals worldwide. Satellite-based remote sensing offers an effective way to monitor vegetation and climate variables on regional and global scales. The annual peak Normalized Difference Vegetation Index (NDVI), derived from satellite observations, is closely associated with crop development, rangeland biomass, and vegetation growth. Although various machine learning methods have been developed to forecast NDVI over short time ranges, such as one-month-ahead predictions, long-term forecasting approaches, such as one-year-ahead predictions of vegetation conditions, are not yet available. To fill this gap, we develop a two-phase machine learning model to forecast the one-year-ahead peak NDVI over high-resolution grids, using the Four Corners region of the Southwestern United States as a testbed. In phase one, we identify informative climate attributes, including precipitation and maximum vapor pressure deficit, and develop the generalized parallel Gaussian process that captures the relationship between climate attributes and NDVI. In phase two, we forecast these climate attributes using historical data at least one year before the NDVI prediction month, which then serve as inputs to forecast the peak NDVI at each spatial grid. We developed open-source tools that outperform alternative methods for both gross NDVI and grid-based NDVI one-year forecasts, providing information that can help farmers and ranchers make actionable plans a year in advance.

Unsupervised cell segmentation by fast Gaussian Processes

Cell boundary information is crucial for analyzing cell behaviors from time-lapse microscopy videos. Existing supervised cell segmentation tools, such as ImageJ, require tuning various parameters and rely on restrictive assumptions about the shape of the objects. While recent supervised segmentation tools based on convolutional neural networks enhance accuracy, they depend on high-quality labelled images, making them unsuitable for segmenting new types of objects not in the database. We developed a novel unsupervised cell segmentation algorithm based on fast Gaussian processes for noisy microscopy images without the need for parameter tuning or restrictive assumptions about the shape of the object. We derived robust thresholding criteria adaptive for heterogeneous images containing distinct brightness at different parts to separate objects from the background, and employed watershed segmentation to distinguish touching cell objects. Both simulated studies and real-data analysis of large microscopy images demonstrate the scalability and accuracy of our approach compared with the alternatives.

Fast data inversion for high-dimensional dynamical systems from noisy measurements

In this work, we develop a scalable approach for a flexible latent factor model for high-dimensional dynamical systems. Each latent factor process has its own correlation and variance parameters, and the orthogonal factor loading matrix can be either fixed or estimated. We utilize an orthogonal factor loading matrix that avoids computing the inversion of the posterior covariance matrix at each time of the Kalman filter, and derive closed-form expressions in an expectation-maximization algorithm for parameter estimation, which substantially reduces the computational complexity without approximation. Our study is motivated by inversely estimating slow slip events from geodetic data, such as continuous GPS measurements. Extensive simulated studies illustrate higher accuracy and scalability of our approach compared to alternatives. By applying our method to geodetic measurements in the Cascadia region, our estimated slip better agrees with independently measured seismic data of tremor events. The substantial acceleration from our method enables the use of massive noisy data for geological hazard quantification and other applications.

Perfecting Liquid-State Theories with Machine Intelligence

Recent years have seen a significant increase in the use of machine intelligence for predicting electronic structure, molecular force fields, and the physicochemical properties of various condensed systems. However, substantial challenges remain in developing a comprehensive framework capable of handling a wide range of atomic compositions and thermodynamic conditions. This perspective discusses potential future developments in liquid-state theories leveraging on recent advancements of functional machine learning. By harnessing the strengths of theoretical analysis and machine learning techniques including surrogate models, dimension reduction and uncertainty quantification, we envision that liquid-state theories will gain significant improvements in accuracy, scalability and computational efficiency, enabling their broader applications across diverse materials and chemical systems.