Related papers: Development of a 3D-CNN-based Prediction Model for…

We present a hybrid continuum-atomistic scheme which combines molecular dynamics (MD) simulations with on-the-fly machine learning techniques for the accurate and efficient prediction of multiscale fluidic systems. By using a Gaussian…

Machine learning (ML) tools such as encoder-decoder convolutional neural networks (CNN) can represent incredibly complex nonlinear functions which map between combinations of images and scalars. For example, CNNs can be used to map…

Observing 3D magnetic fields, including orientation and strength, within the interstellar medium is vital but notoriously difficult. However, recent advances in our understanding of anisotropic magnetohydrodynamic (MHD) turbulence…

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.…

Computational Fluid Dynamics (CFD) simulation by the numerical solution of the Navier-Stokes equations is an essential tool in a wide range of applications from engineering design to climate modeling. However, the computational cost and…

We propose a lightweight deep convolutional neural network (lCNN) to estimate cosmological parameters from simulated three-dimensional dark matter (DM) halo distributions and associated statistics. The training dataset comprises 2000…

Accurate cancer survival prediction is crucial for assisting clinical doctors in formulating treatment plans. Multimodal data, including histopathological images and genomic data, offer complementary and comprehensive information that can…

Cluster expansion approximates an on-lattice potential with polynomial regression. We show that using a convolutional neural network (CNN) instead leads to more accurate prediction due to the depth of the network. We construct our CNN…

Accurate prediction of blood-brain barrier permeability (BBBP) is essential for central nervous system (CNS) drug development. While graph neural networks (GNNs) have advanced molecular property prediction, they often rely on molecular…

Ionic mobility determines the rate performance of several applications, such as batteries, fuel cells, and electrochemical sensors and is exponentially dependent on the migration barrier ($E_m$), a difficult to measure/calculate quantity.…

Predicting protein properties such as solvent accessibility and secondary structure from its primary amino acid sequence is an important task in bioinformatics. Recently, a few deep learning models have surpassed the traditional window…

Aiming to reduce the computational cost of numerical simulations, a convolutional neural network (CNN) and a multi-layer perceptron (MLP) are introduced to build a surrogate model to approximate radiative heat transfer solutions in a 2-D…

Kinetic Monte Carlo (KMC) is a powerful method for simulation of diffusion processes in various systems. The accuracy of the method, however, relies on the extent of details used for the parameterization of the model. Migration barriers are…

We develop a neuroevolution-potential (NEP) framework for generating neural network based machine-learning potentials. They are trained using an evolutionary strategy for performing large-scale molecular dynamics (MD) simulations. A…

Convolutional neural networks (CNN) have led to many state-of-the-art results spanning through various fields. However, a clear and profound theoretical understanding of the forward pass, the core algorithm of CNN, is still lacking. In…

Oxyhydrides have drawn attention because of their fast ion conductivity and strong reducing properties. Recently, hydride ion migration in SrTiO$_{3-x}$H$_{x}$ oxyhydride crystals has been investigated, showing that hydride ion migration is…

Molecular dynamics (MD) simulation predicts the trajectory of atoms by solving Newton's equation of motion with a numeric integrator. Due to physical constraints, the time step of the integrator need to be small to maintain sufficient…

Continuum mechanics simulators, numerically solving one or more partial differential equations, are essential tools in many areas of science and engineering, but their performance often limits application in practice. Recent modern machine…

Mesoscale eddies are of utmost importance in understanding ocean dynamics and the transport of heat, salt, and nutrients. Accurate representation of these eddies in ocean models is essential for improving model predictions. However,…

This study introduces a method for efficiently detecting objects within 3D point clouds using convolutional neural networks (CNNs). Our approach adopts a unique feature-centric voting mechanism to construct convolutional layers that…