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We present a scale-bridging approach based on a multi-fidelity (MF) machine-learning (ML) framework leveraging Gaussian processes (GP) to fuse atomistic computational model predictions across multiple levels of fidelity. Through the…

Lithium-ion batteries are a key energy storage technology driving revolutions in mobile electronics, electric vehicles and renewable energy storage. Capacity retention is a vital performance measure that is frequently utilized to assess…

Molecular dynamics (MD) simulations are increasingly being combined with machine learning (ML) to predict material properties. The molecular configurations obtained from MD are represented by multiple features, such as thermodynamic…

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 study a generalization performance of the machine learning (ML) model to predict the atomic forces within the density functional theory (DFT). The targets are the Si and Ge single component systems in the liquid state. To train the…

Machine learning (ML) is shown to predict new alloys and their performances in a high dimensional, multiple-target-property design space that considers chemistry, multi-step processing routes, and characterization methodology variations. A…

Machine Learning (ML) has the potential to accelerate discovery of new materials and shed light on useful properties of existing materials. A key difficulty when applying ML in Materials Science is that experimental datasets of material…

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…

A major limitation of machine learning (ML) prediction models is that they recover associational, rather than causal, predictive relationships between variables. In high-stakes automation applications of ML this is problematic, as the model…

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…

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…

Machine learning (ML) models for predicting gas permeability through polymers have traditionally relied on experimental data. While these models exhibit robustness within familiar chemical domains, reliability wanes when applied to new…

Machine learning (ML) methods are becoming popular tools for the prediction and design of novel materials. In particular, neural network (NN) is a promising ML method, which can be used to identify hidden trends in the data. However, these…

Probabilistic graphical models (PGMs) are widely used to discover latent structure in data, but their success hinges on selecting an appropriate model design. In practice, model specification is difficult and often requires iterative…

The growth rate of structural defects in nuclear fuels under irradiation is intrinsically related to the diffusion rates of the defects in the fuel lattice. The generation and growth of atomistic structural defects can significantly alter…

We present the Mixed Likelihood Gaussian process latent variable model (GP-LVM), capable of modeling data with attributes of different types. The standard formulation of GP-LVM assumes that each observation is drawn from a Gaussian…

Process optimization in chemical engineering may be hindered by the limited availability of reliable thermodynamic data for fluid mixtures. Remarkable progress is being made in predicting thermodynamic mixture properties by machine learning…

The limited extrapolative power of structure-based machine learning (ML) models is a critical bottleneck in chemical discovery, particularly for industrial R&D, where navigating uncharted chemical space to find next-generation materials or…

Several applications such as nuclear forensics, nuclear fuel cycle simulations and sensitivity analysis require methods to quickly compute spent fuel nuclide compositions for various irradiation histories. Traditionally, this has been done…

The function and lifetime of moving mechanical assemblies (MMAs) in space depend on the properties of lubricants. MMAs that experience high speeds or high cycles require liquid based lubricants due to their ability to reflow to the point of…