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We develop a deep neural network (DNN) that accounts for the phase behaviors of polymer-containing liquid mixtures. The key component in the DNN consists of a theory-embedded layer that captures the characteristic features of the phase…

Data assimilation (DA) is integrated with machine learning in order to perform entirely data-driven online state estimation. To achieve this, recurrent neural networks (RNNs) are implemented as surrogate models to replace key components of…

We propose a predictive neural network architecture that can be utilized to update reference velocity models as inputs to the full waveform inversion. Deep learning models are explored to augment velocity model building workflows during…

Amorphous and amorphous porous palladium are key materials for catalysis, hydrogen storage, and functional applications, but their complex structures present computational challenges. This study employs a deep neural network trained on…

The collective behavior of a network with heterogeneous, resource-limited information processing units (e.g., group of fish, flock of birds, or network of neurons) demonstrates high self-organization and complexity. These emergent…

Machine-learned coarse-grained (CG) potentials are fast, but degrade over time when simulations reach under-sampled bio-molecular conformations, and generating widespread all-atom (AA) data to combat this is computationally infeasible. We…

Feed-forward, fully-connected Artificial Neural Networks (ANNs) or the so-called Multi-Layer Perceptrons (MLPs) are well-known universal approximators. However, their learning performance varies significantly depending on the function or…

While molecular dynamics (MD) is a very useful computational method for atomistic simulations, modeling the interatomic interactions for reliable MD simulations of real materials has been a long-standing challenge. In 2007, Behler and…

What functions can Neural Processes represent? We analyze the representational capacity of popular NP architectures: Conditional Neural Processes (CNPs), Attentive Neural Processes (ANPs), Transformer Neural Processes (TNPs), and their…

The fast and accurate prediction of unsteady flow becomes a serious challenge in fluid dynamics, due to the high-dimensional and nonlinear characteristics. A novel hybrid deep neural network (DNN) architecture was designed to capture the…

The hydrogen trapping behaviour of metallic alloys is generally characterised using Thermal Desorption Spectroscopy (TDS). However, as an indirect method, extracting key parameters (trap binding energies and densities) remains a significant…

Machine Learned Interatomic Potentials (MLIPs) offer a powerful combination of abilities for accelerating theoretical spectroscopy calculations utilising both ensemble sampling and trajectory post-processing for inclusion of vibronic…

Efficient materials discovery requires reducing costly first-principles calculations for training machine-learned interatomic potentials (MLIPs). We develop an active learning (AL) framework that iteratively selects informative structures…

This letter presents a novel approach for identifying uncorrelated atomic configurations from extensive data sets with a non-standard neural network workflow known as random network distillation (RND) for training machine-learned…

While foundation AI models excel at tasks like classification and decision-making, their high energy consumption makes them unsuitable for energy-constrained applications. Inspired by the brain's efficiency, spiking neural networks (SNNs)…

Accurate prediction of materials phase diagrams from first principles remains a central challenge in computational materials science. Machine-learning interatomic potentials can provide near-DFT accuracy at a fraction of the cost, but their…

Constructing accurate interatomic potential and overcoming the exponential growth of structural equilibration time are challenges to the atomistic investigations of the composition-dependent structure and dynamics during the vitrification…

Machine learning interatomic potentials (MLIPs) evaluate potential energy surfaces orders of magnitude faster while maintaining accuracy comparable to first-principles calculations, and universal MLIPs that cover most of the periodic table…

We introduce a coarse-grained deep neural network model (CG-DNN) for liquid water that utilizes 50 rotational and translational invariant coordinates, and is trained exclusively against energies of ~30,000 bulk water configurations. Our…

We study the applicability of a Deep Neural Network (DNN) approach to simulate one-dimensional non-relativistic fluid dynamics. Numerical fluid dynamical calculations are used to generate training data-sets corresponding to a broad range of…