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Combining first-principles accuracy and empirical-potential efficiency for the description of the potential energy surface (PES) is the philosopher's stone for unraveling the nature of matter via atomistic simulation. This has been…

Machine learning techniques including neural networks are popular tools for materials and chemical scientists with applications that may provide viable alternative methods in the analysis of structure and energetics of systems ranging from…

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…

Diffusion Probabilistic Models (DPMs) have emerged as a powerful class of deep generative models, achieving remarkable performance in image synthesis tasks. However, these models face challenges in terms of widespread adoption due to their…

Machine-learning-based interatomic potential energy surface (PES) models are revolutionizing the field of molecular modeling. However, although much faster than electronic structure schemes, these models suffer from costly computations via…

With the rapid development of energy storage technology, high-performance solid-state electrolytes (SSEs) have become critical for next-generation lithium-ion batteries. These materials require high ionic conductivity, excellent…

The recently developed Deep Potential [Phys. Rev. Lett. 120, 143001, 2018] is a powerful method to represent general inter-atomic potentials using deep neural networks. The success of Deep Potential rests on the proper treatment of locality…

Machine learning models are changing the paradigm of molecular modeling, which is a fundamental tool for material science, chemistry, and computational biology. Of particular interest is the inter-atomic potential energy surface (PES). Here…

Generative quantum machine learning has gained significant attention for its ability to produce quantum states with desired distributions. Among various quantum generative models, quantum denoising diffusion probabilistic models (QuDDPMs)…

Image dehazing is quite challenging in dense-haze scenarios, where quite less original information remains in the hazy image. Though previous methods have made marvelous progress, they still suffer from information loss in content and color…

The ability to simulate the partial differential equations (PDE's) that govern multi-phase flow in porous media is essential for different applications such as geologic sequestration of CO2, groundwater flow monitoring and hydrocarbon…

The Li-ion battery is a complex physicochemical system that generally takes applied current as input and terminal voltage as output. The mappings from current to voltage can be described by several kinds of models, such as accurate but…

Polymer electrolytes are critical for safe, high-energy-density solid-state batteries, yet discovering candidates that balance high ionic conductivity with high transference numbers remains a significant challenge. In this work, we develop…

Deep learning has revolutionized the field of computer vision by introducing large scale neural networks with millions of parameters. Training these networks requires massive datasets and leads to intransparent models that can fail to…

We extend the DeePMD neural network architecture to predict electronic structure properties necessary to perform non-adiabatic dynamics simulations. While learning the excited state energies and forces follows a straightforward extension of…

Using artificial neural-network machine learning (ANN-ML) to generate interatomic potentials has been demonstrated to be a promising approach to address the long-standing challenge of accuracy versus efficiency in molecular dynamics (MD)…

Understanding and accurately predicting hydrogen diffusion in materials is challenging due to the complex interactions between hydrogen defects and the crystal lattice. These interactions span large length and time scales, making them…

Training deep learning models on mobile devices recently becomes possible, because of increasing computation power on mobile hardware and the advantages of enabling high user experiences. Most of the existing work on machine learning at…

Recently, machine learning methods have gained significant traction in scientific computing, particularly for solving Partial Differential Equations (PDEs). However, methods based on deep neural networks (DNNs) often lack convergence…

We demonstrate how deep convolutional neural networks can be trained to predict 2+1 D hydrodynamic simulation results for flow coefficients, mean-transverse-momentum and charged particle multiplicity from the initial energy density profile.…