Related papers: A comprehensive study on the accuracy and generali…

This study presents the first Direct Numerical Simulation (DNS) of hydrogen combustion in a real-size internal combustion engine, investigating the complex dynamics of ignition, flame propagation, and flame-wall interaction under…

A deep learning-based model reduction (DeePMR) method for simplifying chemical kinetics is proposed and validated using high-temperature auto-ignitions, perfectly stirred reactors (PSR), and one-dimensional freely propagating flames of…

The graph neural network (GNN) has been a powerful deep-learning tool in chemistry domain, due to its close connection with molecular graphs. Most GNN models collect and update atom and molecule features from the fed atom (and, in some…

A deep neural network (DNN) model consisting of two hidden layers was proposed for predicting the immediate environments of specific atoms based on X-ray absorption near-edge spectra (XANES). The output layer of the DNN can be adjusted to…

The implicit solvent approach offers a computationally efficient framework to model solvation effects in molecular simulations. However, its accuracy often falls short compared to explicit solvent models, limiting its use in precise…

In this work, we introduce DeepFlame, an open-source C++ platform with the capabilities of utilising machine learning algorithms and pre-trained models to solve for reactive flows. We combine the individual strengths of the computational…

One of the most important and difficult parts of constructing a multidimensional numerical simulation of flame acceleration and deflagration-to-detonation transition (DDT) in a reacting flow is finding a reliable and affordable model of the…

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,…

In this paper, neural network (NN)-based models are generated to replace flamelet tables for sub-grid modeling in large-eddy simulations of a single-injector liquid-propellant rocket engine. In the most accurate case, separate NNs for each…

We present and compare three approaches for accurately retrieving depth-resolved temperature distributions within materials from their thermal-radiation spectra, based on: (1) a nonlinear equation solver implemented in commercial software,…

Efficient chemical kinetic model inference and application in combustion are challenging due to large ODE systems and widely separated time scales. Machine learning techniques have been proposed to streamline these models, though strong…

Modern laboratory techniques like ultrafast laser excitation and shock compression can bring matter into highly nonequilibrium states with complex structural transformation, metallization and dissociation dynamics. To understand and model…

We explore different strategies to integrate prior domain knowledge into the design of a deep neural network (DNN). We focus on graph neural networks (GNN), with a use case of estimating the potential energy of chemical systems (molecules…

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…

Uranium mononitride (UN) is a promising accident-tolerant fuel because of its high fissile density and high thermal conductivity. In this study, we developed the first machine learning interatomic potentials for reliable atomic-scale…

We present a Physics-Informed Neural Network (PINN) to simulate the thermochemical evolution of a composite material on a tool undergoing cure in an autoclave. In particular, we solve the governing coupled system of differential equations…

Deep neural networks (DNNs) are becoming more prevalent in important safety-critical applications, where reliability in the prediction is paramount. Despite their exceptional prediction capabilities, current DNNs do not have an implicit…

This study presents a novel state estimation approach integrating Deep Neural Networks (DNNs) into Moving Horizon Estimation (MHE). This is a shift from using traditional physics-based models within MHE towards data-driven techniques.…

To effectively simulate the combustion of hydrocarbon-fueled supersonic engines, such as rocket-based combined cycle (RBCC) engines, a detailed mechanism for chemistry is usually required but computationally prohibitive. In order to…

In safety-critical systems (e.g., autonomous vehicles and robots), Deep Neural Networks (DNNs) are becoming a key component for computer vision tasks, particularly semantic segmentation. Further, since the DNN behavior cannot be assessed…