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This paper investigates the application of machine learning regression algorithms Kernel Ridge Regression (KRR), Huber Regressor (HR), and Gaussian Process Regression (GPR) for predicting sound power levels of gensets, offering significant…

In this work we present a method to classify a set of rock textures based on a Spectral Analysis and the extraction of the texture Features of the resulted images. Up to 520 features were tested using 4 different filters and all 31…

Gaussian process regression (GPR) is a useful technique to predict composition--property relationships in glasses as the method inherently provides the standard deviation of the predictions. However, the technique remains restricted to…

Existing Score-Based Models (SBMs) can be categorized into constrained SBMs (CSBMs) or unconstrained SBMs (USBMs) according to their parameterization approaches. CSBMs model probability density functions as Boltzmann distributions, and…

We propose a novel tree-based ensemble method named Selective Cascade of Residual ExtraTrees (SCORE). SCORE draws inspiration from representation learning, incorporates regularized regression with variable selection features, and utilizes…

The widely-accepted intuition that the important properties of solids are determined by a few key variables underpins many methods in physics. Though this reductionist paradigm is applicable in many physical problems, its utility can be…

Advances in deep neural network (DNN) based molecular property prediction have recently led to the development of models of remarkable accuracy and generalization ability, with graph convolution neural networks (GCNNs) reporting…

At a geologic CO2 sequestration (GCS) site, geologic uncertainty usually leads to large uncertainty in the predictions of properties that influence metrics for leakage risk assessment, such as CO2 saturations and pressures in potentially…

Unsupervised learning plays an important role in many fields, such as artificial intelligence, machine learning, and neuroscience. Compared to static data, methods for extracting low-dimensional structure for dynamic data are lagging. We…

Gaussian process regression has recently emerged as a powerful, system-agnostic tool for building global potential energy surfaces (PES) of polyatomic molecules. While the accuracy of GP models of PES increases with the number of potential…

Geometric representation-conditioned molecule generation provides an effective paradigm that decouples molecule representation modeling from structure generation. By decoupling molecule generation into two stages-first generating a…

Corrosion is a major problem affecting the durability of reinforced concrete structures. Corrosion related maintenance and repair of reinforced concrete structures cost multibillion USD per annum globally. It is often triggered by the…

Gaussian process upper confidence bound (GP-UCB) is widely used for sequential optimization of expensive black-box functions. Although many upper bounds on its cumulative regret have been established in the literature, whether GP-UCB is…

Graph Neural Networks (GNNs) are promising surrogates for quantum mechanical calculations as they establish unprecedented low errors on collections of molecular dynamics (MD) trajectories. Thanks to their fast inference times they promise…

The Gaussian process (GP) regression can be severely biased when the data are contaminated by outliers. This paper presents a new robust GP regression algorithm that iteratively trims the most extreme data points. While the new algorithm…

Post-click conversion rate (CVR) is a reliable indicator of online customers' preferences, making it crucial for developing recommender systems. A major challenge in predicting CVR is severe selection bias, arising from users' inherent…

Data-based discovery of effective, coarse-grained (CG) models of high-dimensional dynamical systems presents a unique challenge in computational physics and particularly in the context of multiscale problems. The present paper offers a…

Cancer prognosis is often based on a set of omics covariates and a set of established clinical covariates such as age and tumor stage. Combining these two sets poses challenges. First, dimension difference: clinical covariates should be…

Mechanistic induced polarization (IP) models describe the relationships between the intrinsic properties of geomaterials and their frequency-dependent complex conductivity spectra. However, the uncertainties associated with estimating…

Identifying a suitable set of descriptors for modeling physical systems often utilizes either deep physical insights or statistical methods such as compressed sensing. In statistical learning, a class of methods known as structured sparsity…