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Metallic glasses are a promising class of materials celebrated for their exceptional thermal and mechanical properties. However, accurately predicting and understanding the melting temperature (T_m) and glass transition temperature (T_g)…

We construct flexible likelihoods for multi-output Gaussian process models that leverage neural networks as components. We make use of sparse variational inference methods to enable scalable approximate inference for the resulting class of…

Reactive flows in porous media play an important role in our life and are crucial for many industrial, environmental and biomedical applications. Very often the concentration of the species at the inlet is known, and the so-called…

Machine Learning (ML) potentials such as Gaussian Approximation Potential (GAP) have demonstrated impressive capabilities in mapping structure to properties across diverse systems. Here, we introduce a GAP model for low-dimensional Ni…

Nuclear masses are machine-learned as a function of proton and neutron numbers. The neural network with additive Gaussian process regression-optimized activation functions (GPR-NN) method is employed for the first time for this purpose.…

Gaussian processes (GPs) stand as crucial tools in machine learning and signal processing, with their effectiveness hinging on kernel design and hyper-parameter optimization. This paper presents a novel GP linear multiple kernel (LMK) and a…

Nuclear materials are often demanded to function for extended time in extreme environments, including high radiation fluxes and transmutation, high temperature and temperature gradients, stresses, and corrosive coolants. They also have a…

Gaussian processes (GPs) are a popular model for spatially referenced data and allow descriptive statements, predictions at new locations, and simulation of new fields. Often a few parameters are sufficient to parameterize the covariance…

Machine learning offers promising tools to develop surrogate models for polymer structure-property relations. Surrogate models can be built upon existing polymer data and are useful for rapidly predicting the properties of unknown polymers.…

We use machine learning (ML) to infer stress and plastic flow rules using data from repre- sentative polycrystalline simulations. In particular, we use so-called deep (multilayer) neural networks (NN) to represent the two response…

Gaussian process regression (GPR) has been a well-known machine learning method for various applications such as uncertainty quantifications (UQ). However, GPR is inherently a data-driven method, which requires sufficiently large dataset.…

Due to their disordered structure, glasses present a unique challenge in predicting the composition-property relationships. Recently, several attempts have been made to predict the glass properties using machine learning techniques.…

Gaussian process regression (GPR) is a powerful machine learning method which has recently enjoyed wider use, in particular in physical sciences. In its original formulation, GPR uses a square matrix of covariances among training data and…

Grid-based modelling is widely used for estimating stellar parameters. However, stellar model grid is sparse because of the computational cost. This paper demonstrates an application of a machine-learning algorithm using the Gaussian…

Computational models providing accurate estimates of their uncertainty are crucial for risk management associated with decision making in healthcare contexts. This is especially true since many state-of-the-art systems are trained using the…

Laser machining is a highly flexible non-contact manufacturing technique that has been employed widely across academia and industry. Due to nonlinear interactions between light and matter, simulation methods are extremely crucial, as they…

Probabilistic models are often used to make predictions in regions of the data space where no observations are available, but it is not always clear whether such predictions are well-informed by previously seen data. In this paper, we…

Machine learning has revolutionized materials property prediction, yet fails catastrophically when extrapolating beyond training distributions-precisely the capability required for discovering unprecedented materials. Graph neural networks…

Machine learning (ML) approaches have shown promising results for predicting molecular properties relevant for chemical process design. However, they are often limited by scarce experimental property data and lack thermodynamic consistency.…

The complexity of glasses makes it challenging to explain their dynamics. Machine Learning (ML) has emerged as a promising pathway for understanding glassy dynamics by linking their structural features to rearrangement dynamics. Support…