Related papers: A Framework for Combustion Chemistry Acceleration …

In many scientific fields, there is an interest in understanding the way in which complex chemical networks evolve. The chemical networks which researchers focus upon, have become increasingly complex and this has motivated the development…

A novel deep operator network (DeepONet) with a residual U-Net (ResUNet) as the trunk network is devised to predict full-field highly nonlinear elastic-plastic stress response for complex geometries obtained from topology optimization under…

Chemically reacting flows are common in engineering, such as hypersonic flow, combustion, explosions, manufacturing processes and environmental assessments. For combustion, the number of reactions can be significant (over 100) and due to…

The Deep Operator Network (DeepONet) structure has shown great potential in approximating complex solution operators with low generalization errors. Recently, a sequential DeepONet (S-DeepONet) was proposed to use sequential learning models…

In this work we present a fast, globally convergent, iterative algorithm for computing the asymptotically stable states of nonlinear large--scale systems of quadratic autonomous Ordinary Differential Equations (ODEs) modeling, e.g., the…

We have developed a deep learning algorithm for chemical shift prediction for atoms in molecular crystals that utilizes an atom-centered Gaussian density model for the 3D data representation of a molecule. We define multiple channels that…

CFD is widely used in physical system design and optimization, where it is used to predict engineering quantities of interest, such as the lift on a plane wing or the drag on a motor vehicle. However, many systems of interest are…

We develop a novel physics informed deep learning approach for solving nonlinear drift-diffusion equations on metric graphs. These models represent an important model class with a large number of applications in areas ranging from transport…

Absorption, distribution, metabolism, and excretion (ADME) studies are critical for drug discovery. Conventionally, these tasks, together with other chemical property predictions, rely on domain-specific feature descriptors, or…

Deep operator networks (DeepONets) are trained to predict the linear amplification of instability waves in high-speed boundary layers and to perform data assimilation. In contrast to traditional networks that approximate functions,…

Model reduction methods are relevant when the computation time of a full convection-diffusion-reaction simulation based on detailed chemical reaction mechanisms is too large. In this article, we review a model reduction approach based on…

Bio-oil molecule assessment is essential for the sustainable development of chemicals and transportation fuels. These oxygenated molecules have adequate carbon, hydrogen, and oxygen atoms that can be used for developing new value-added…

Path-like collective variables can be very effective for accurately modeling complex biomolecular processes in molecular dynamics simulations. Recently, we introduced DeepLNE, a machine learning-based path-like CV that provides a…

The Deep Operator Networks~(DeepONet) is a fundamentally different class of neural networks that we train to approximate nonlinear operators, including the solution operator of parametric partial differential equations (PDE). DeepONets have…

The deep operator network (DeepONet) is a popular neural operator architecture that has shown promise in solving partial differential equations (PDEs) by using deep neural networks to map between infinite-dimensional function spaces. In the…

We utilize neural operators to learn the solution propagator for the challenging chemical kinetics equation. Specifically, we apply the deep operator network (DeepONet) along with its extensions, such as the autoencoder-based DeepONet and…

The deep operator networks (DeepONet), a class of neural operators that learn mappings between function spaces, have recently been developed as surrogate models for parametric partial differential equations (PDEs). In this work we propose a…

High-performance catalysts are crucial for sustainable energy conversion and human health. However, the discovery of catalysts faces challenges due to the absence of efficient approaches to navigating vast and high-dimensional structure and…

We introduce a new class of hybrid preconditioners for solving parametric linear systems of equations. The proposed preconditioners are constructed by hybridizing the deep operator network, namely DeepONet, with standard iterative methods.…

Reduced voltage operation is an effective technique for substantial energy efficiency improvement in digital circuits. This brief introduces a simple approach for enabling reduced voltage operation of Deep Neural Network (DNN) accelerators…