Related papers: LAMMPS Implementation of Rapid Artificial Neural N…

Availability of affordable and widely applicable interatomic potentials is the key needed to unlock the riches of modern materials modelling. Artificial neural network based approaches for generating potentials are promising; however neural…

We numerically investigate an adaptive version of the parareal algorithm in the context of molecular dynamics. This adaptive variant has been originally introduced in [F. Legoll, T. Lelievre and U. Sharma, SISC 2022]. We focus here on test…

Large-scale atomistic simulations of materials heavily rely on interatomic potentials, which predict the system energy and atomic forces. One of the recent developments in the field is constructing interatomic potentials by machine-learning…

A regularized artificial neural network (RANN) is proposed for interval-valued data prediction. The ANN model is selected due to its powerful capability in fitting linear and nonlinear functions. To meet mathematical coherence requirement…

Accuracy of molecular dynamics simulations depends crucially on the interatomic potential used to generate forces. The gold standard would be first-principles quantum mechanics (QM) calculations, but these become prohibitively expensive at…

Prediction of material properties from first principles is often a computationally expensive task. Recently, artificial neural networks and other machine learning approaches have been successfully employed to obtain accurate models at a low…

Discovering atom-level phenomena requires molecular dynamics (MD) simulations with ab initio accuracy. Machine learning interatomic potentials (MLIPs) enable stable, high-accuracy MD simulations, and their models exhibit scaling-law trends…

Approximate nearest neighbor search (ANNS) is essential for applications like recommendation systems and retrieval-augmented generation (RAG) but is highly I/O-intensive and memory-demanding. CPUs face I/O bottlenecks, while GPUs are…

Existing adaptive bias techniques, which seek to estimate free energies and physical properties from molecular simulations, are limited by their reliance on fixed kernels or basis sets which hinder their ability to efficiently conform to…

Replacing non-polynomial functions (e.g., non-linear activation functions such as ReLU) in a neural network with their polynomial approximations is a standard practice in privacy-preserving machine learning. The resulting neural network,…

We suggest a novel classification algorithm that is based on local approximations and explain its connections with Artificial Neural Networks (ANNs) and Nearest Neighbour classifiers. We illustrate it on the datasets MNIST and EMNIST of…

Primary motivation for this work was the need to implement hardware accelerators for a newly proposed ANN structure called Auto Resonance Network (ARN) for robotic motion planning. ARN is an approximating feed-forward hierarchical and…

An adaptive modeling method (AMM) that couples a deep neural network potential and a classical force field is introduced to address the accuracy-efficiency dilemma faced by the molecular simulation community. The AMM simulated system is…

Despite the remarkable successes of Convolutional Neural Networks (CNNs) in computer vision, it is time-consuming and error-prone to manually design a CNN. Among various Neural Architecture Search (NAS) methods that are motivated to…

The rapid development of pretrained Machine Learning Interatomic Potentials (MLIPs) that cover a wide range of molecular species has made it challenging to select the best model for a given application. We benchmark 15 pretrained MLIPs,…

Machine learning interatomic potentials (MLIPs) based on a large dataset obtained by density functional theory (DFT) calculation have been developed recently. This study gives both conceptual and practical bases for the high accuracy of…

Approximate Nearest-Neighbor Search (ANNS) efficiently finds data items whose embeddings are close to that of a given query in a high-dimensional space, aiming to balance accuracy with speed. Used in recommendation systems, image and video…

Simulations of chemical reaction probabilities in gas surface dynamics require the calculation of ensemble averages over many tens of thousands of reaction events to predict dynamical observables that can be compared to experiments. At the…

Neural network potentials (NNPs) enable large-scale molecular dynamics (MD) simulations of systems containing >10,000 atoms with the accuracy comparable to ab initio methods and play a crucial role in material studies. Although NNPs are…

Artificial Neural Networks (ANN) are already heavily involved in methods and applications for frequent tasks in the field of computational chemistry such as representation of potential energy surfaces (PES) and spectroscopic predictions.…