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Progress towards the energy breakthroughs needed to combat climate change can be significantly accelerated through the efficient simulation of atomic systems. Simulation techniques based on first principles, such as Density Functional…

Predicting the extreme hydrodynamic response of porous and architected lattice materials is a fundamental challenge in high energy density physics, where shock-induced pore collapse, baroclinic vorticity, and anomalous kinetic and…

Deep learning has advanced efficient chemical process simulations on the surfaces, accelerating high-throughput materials screening and rational design in heterogeneous catalysis, energy storage and conversion, and gas separation. However,…

Studying the crystallization process of silicon is a challenging task since empirical potentials are not able to reproduce well the properties of both semiconducting solid and metallic liquid. On the other hand, nucleation is a rare event…

A machine learned (ML) model for predicting product state distributions from specific initial states (state-to-distribution or STD) for reactive atom-diatom collisions is presented and quantitatively tested for the N($^4$S)+O$_{2}$(X$^3…

We introduce a method to reconstruct the kinematics of neutral-current deep inelastic scattering (DIS) using a deep neural network (DNN). Unlike traditional methods, it exploits the full kinematic information of both the scattered electron…

We investigate the feasability of improving the semi-empirical density functional based tight-binding method (DFTB) through a general and transferable many-body repulsive potential for pure silicon using a common machine-learning framework.…

Recent progress in machine learning has sparked increased interest in utilizing this technology to predict the outcomes of chemical reactions. The ultimate aim of such endeavors is to develop a universal model that can predict products for…

Direct observations of earthquake nucleation and propagation are few and yet the next decade will likely see an unprecedented increase in indirect, surface observations that must be integrated into modeling efforts. Machine learning (ML)…

This work presents a physics-informed neural network (PINN) based framework to model the strain-rate and temperature dependence of the deformation fields in elastic-viscoplastic solids. To avoid unbalanced back-propagated gradients during…

Spiking neural networks (SNNs) can utilize spatio-temporal information and have a nature of energy efficiency which is a good alternative to deep neural networks(DNNs). The event-driven information processing makes SNNs can reduce the…

Due to extreme chemical, thermal, and radiation environments, existing molten salt property databases lack the necessary experimental thermal properties of reactor-relevant salt compositions. Meanwhile, simulating these properties directly…

Machine Learning Interatomic Potentials (MLIPs) are a modern computational method that allows achieving near-quantum mechanical accuracy (DFT) while still describing large-scale systems in molecular dynamics (MD) simulations. In this work,…

Solidification governs the microstructure and, therefore, the mechanical response of metal components, yet the atomistic details of nucleation and defect formation are often difficult to determine experimentally. Molecular dynamics can…

Deep spiking neural networks (SNNs) hold great potential for improving the latency and energy efficiency of deep neural networks through event-based computation. However, training such networks is difficult due to the non-differentiable…

A combination of systematic density functional theory (DFT) calculations and machine learning techniques has a wide range of potential applications. This study presents an application of the combination of systematic DFT calculations and…

Spiking neural networks (SNNs) represent the most prominent biologically inspired computing model for neuromorphic computing (NC) architectures. However, due to the non-differentiable nature of spiking neuronal functions, the standard error…

Low-latency deep spiking neural networks (SNNs) have become a promising alternative to conventional artificial neural networks (ANNs) because of their potential for increased energy efficiency on event-driven neuromorphic hardware. Neural…

Penta-NiN2, a novel pentagonal 2D sheet with potential nanoelectronic applications, is investigated in terms of its lattice thermal conductivity, stability, and mechanical behavior. A deep learning interatomic potential (DLP) is firstly…

Simulation-to-simulation and simulation-to-real world transfer of neural network models have been a difficult problem. To close the reality gap, prior methods to simulation-to-real world transfer focused on domain adaptation, decoupling…