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State estimation from limited sensor measurements is ubiquitously found as a common challenge in a broad range of fields including mechanics, astronomy, and geophysics. Fluid mechanics is no exception -- state estimation of fluid flows is…

Motivated by oceanographic observational datasets, we propose a probabilistic neural network (PNN) model for calculating turbulent energy dissipation rates from vertical columns of velocity and density gradients in density stratified…

Modeling groundwater levels continuously across California's Central Valley (CV) hydrological system is challenging due to low-quality well data which is sparsely and noisily sampled across time and space. The lack of consistent well data…

We report on an extensive study of the viscosity of liquid water at near-ambient conditions, performed within the Green-Kubo theory of linear response and equilibrium ab initio molecular dynamics (AIMD), based on density-functional theory…

We compute the thermal conductivity of water within linear response theory from equilibrium molecular dynamics simulations, by adopting two different approaches. In one, the potential energy surface (PES) is derived on the fly from the…

Molecular dynamics (MD) simulations are essential for studying complex molecular systems, but their high computational cost limits scalability. Coarse-grained (CG) models reduce this cost by simplifying the system, yet traditional…

We introduce a new method, called CNNAS (convolutional neural networks for atomistic systems), for calculating the total energy of atomic systems which rivals the computational cost of empirical potentials while maintaining the accuracy of…

Density functional theory (DFT) is one of the main methods in Quantum Chemistry that offers an attractive trade off between the cost and accuracy of quantum chemical computations. The electron density plays a key role in DFT. In this work,…

Stormwater infrastructures are decentralized urban water-management systems that face highly unsteady hydraulic and pollutant loadings from episodic rainfall-runoff events. Accurately evaluating their in-situ treatment performance is…

In the recent years, the domain of fast flow field prediction has been vastly dominated by pixel-based convolutional neural networks. Yet, the recent advent of graph convolutional neural networks (GCNNs) have attracted a considerable…

We present an efficient deep learning technique for the model reduction of the Navier-Stokes equations for unsteady flow problems. The proposed technique relies on the Convolutional Neural Network (CNN) and the stochastic gradient descent…

In molecular simulations, neural network force fields aim at achieving \emph{ab initio} accuracy with reduced computational cost. This work introduces enhancements to the Deep Potential network architecture, integrating a message-passing…

In the present study, the capabilities of a new Convolutional Neural Network (CNN) model are explored with the paramount objective of reconstructing the temperature field of wall-bounded flows based on a limited set of measurement points…

Machine-learned coarse-grained (CG) models often suffer from noisy training data, limiting their accuracy and transferability. We propose a method to generate low-noise training data based on the potential of mean force by constraining CG…

An innovative \textit{deep learning} approach has been adopted to formulate the eddy-viscosity for large eddy simulation (LES) of wall-bounded turbulent flows. A deep neural network (DNN) is developed which learns to evaluate the…

Molecular Dynamics (MD) simulation is a powerful tool for understanding the dynamics and structure of matter. Since the resolution of MD is atomic-scale, achieving long time-scale simulations with femtosecond integration is very expensive.…

In this study, we prove rigourous bounds on the error and stability analysis of deep learning methods for the nonstationary Magneto-hydrodynamics equations. We obtain the approximate ability of the neural network by the convergence of a…

Modelling micro- and meso-scopic scale thermodynamic and transport properties of soft condensed matter hinges upon its representation. This is especially relevant for polar solvents such as water, since these require effective…

The high cost of high-resolution computational fluid/flame dynamics (CFD) has hindered its application in combustion related design, research and optimization. In this study, we propose a new framework for turbulent combustion simulation…

Based on deep neural networks (DNNs), deep learning has been successfully applied to many problems, but its mechanism is still not well understood -- especially the reason why over-parametrized DNNs can generalize. A recent statistical…