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Machine learning interatomic potentials (MLIPs) have massively changed the field of atomistic modeling. They enable the accuracy of density functional theory in large-scale simulations while being nearly as fast as classical interatomic…
Universal machine-learning interatomic potentials (uMLIPs) enable reactive molecular simulations with near-DFT accuracy, yet applying them efficiently to large, realistic condensed-phase systems remains computationally demanding. Here we…
Machine learning (ML) enables the development of interatomic potentials that promise the accuracy of first principles methods while retaining the low cost and parallel efficiency of empirical potentials. While ML potentials traditionally…
The need to use a short time step is a key limit on the speed of molecular dynamics (MD) simulations. Simulations governed by classical potentials are often accelerated by using a multiple-time-step (MTS) integrator that evaluates certain…
While the interaction of ultra-intense ultra-short laser pulses with near- and overcritical plasmas cannot be directly observed, experimentally accessible quantities (observables) often only indirectly give information about the underlying…
Machine-learned interatomic potentials (MLIPs) are increasingly used to replace computationally demanding electronic-structure calculations to model matter at the atomic scale. The most commonly used model architectures are constrained to…
Deep neural networks (DNNs) have achieved significant success in a variety of real world applications, i.e., image classification. However, tons of parameters in the networks restrict the efficiency of neural networks due to the large model…
Given an existing trained neural network, it is often desirable to learn new capabilities without hindering performance of those already learned. Existing approaches either learn sub-optimal solutions, require joint training, or incur a…
In recent years, Approximate Nearest Neighbor Search (ANNS) has played a pivotal role in modern search and recommendation systems, especially in emerging LLM applications like Retrieval-Augmented Generation. There is a growing exploration…
While machine learning is traditionally a resource intensive task, embedded systems, autonomous navigation and the vision of the Internet-of-Things fuel the interest in resource efficient approaches. These approaches require a carefully…
Machine learning interatomic potentials (MLIPs) enable the accurate simulation of materials at larger sizes and time scales, and play increasingly important roles in the computational understanding and design of materials. However, MLIPs…
Accurate modeling of complex physical problems, such as fluid-structure interaction, requires multiphysics coupling across the interface, which often has intricate geometry and dynamic boundaries. Conventional numerical methods face…
We present the latest release of PANNA 2.0 (Properties from Artificial Neural Network Architectures), a code for the generation of neural network interatomic potentials based on local atomic descriptors and multilayer perceptrons. Built on…
We present a neural network (NN) potential based on a new set of atomic fingerprints built upon two- and three-body contributions that probe distances and local orientational order respectively. Compared to existing NN potentials, the…
Classical artificial neural networks have witnessed widespread successes in machine-learning applications. Here, we propose fermion neural networks (FNNs) whose physical properties, such as local density of states or conditional…
Analog computing has reemerged as a promising avenue for accelerating deep neural networks (DNNs) due to its potential to overcome the energy efficiency and scalability challenges posed by traditional digital architectures. However,…
Interatomic potentials learned using machine learning methods have been successfully applied to atomistic simulations. However, accurate models require large training datasets, while generating reference calculations is computationally…
Deep Material Networks (DMNs) are structure-preserving, mechanistic machine learning models that embed micromechanical principles into their architectures, enabling strong extrapolation capabilities and significant potential to accelerate…
Machine-learned interatomic potentials (MLIPs), particularly graph neural network (GNN)-based models, offer a promising route to achieving near-density functional theory (DFT) accuracy at significantly reduced computational cost. However,…
The availability of open-source molecular simulation software packages allows scientists and engineers to focus on running and analyzing simulations without having to write, parallelize, and validate their own simulation software. While…