Related papers: TorchSim: An efficient atomistic simulation engine…
In this work, we present a general purpose deep neural network package for representing energies, forces, dipole moments, and polarizabilities of atomistic systems. This so-called recursively embedded atom neural network model takes both…
Machine Learning Interatomic Potentials (MLIP) are a novel in silico approach for molecular property prediction, creating an alternative to disrupt the accuracy/speed trade-off of empirical force fields and density functional theory (DFT).…
Memristive devices have shown great promise to facilitate the acceleration and improve the power efficiency of Deep Learning (DL) systems. Crossbar architectures constructed using these Resistive Random-Access Memory (RRAM) devices can be…
Nowadays, academic research relies not only on sharing with the academic community the scientific results obtained by research groups while studying certain phenomena, but also on sharing computer codes developed within the community. In…
Access to vast amounts of data along with affordable computational power stimulated the reincarnation of neural networks. The progress could not be achieved without adequate software tools, lowering the entry bar for the next generations of…
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…
The $\texttt{torch-choice}$ is an open-source library for flexible, fast choice modeling with Python and PyTorch. $\texttt{torch-choice}$ provides a $\texttt{ChoiceDataset}$ data structure to manage databases flexibly and…
Extended Lagrangian Born-Oppenheimer molecular dynamics (XL-BOMD) in its most recent shadow potential energy version has been implemented in the semiempirical PyTorch-based software PySeQM. The implementation includes finite electronic…
magnum.np is a micromagnetic finite-difference library completely based on the tensor library PyTorch. The use of such a high level library leads to a highly maintainable and extensible code base which is the ideal candidate for the…
As the atomistic simulations of materials science move from traditional potentials to machine learning interatomic potential (MLIP), the field is entering the second phase focused on discovering and explaining new material phenomena. While…
The rising demand for high-performance computing (HPC) has made full-chip dynamic thermal simulation in many-core GPUs critical for optimizing performance and extending device lifespans. Proper orthogonal decomposition (POD) with Galerkin…
Accurate and rapid prediction of wildfire trends is crucial for effective management and mitigation. However, the stochastic nature of fire propagation poses significant challenges in developing reliable simulators. In this paper, we…
Probabilistic programming languages (PPLs) are receiving widespread attention for performing Bayesian inference in complex generative models. However, applications to science remain limited because of the impracticability of rewriting…
Machine learning interatomic potentials (MLIPs) have proven to be wildly useful for molecular dynamics simulations, powering countless drug and materials discovery applications. However, MLIPs face two primary bottlenecks preventing them…
Machine-learned interatomic potentials (MLIPs) show promise in accurately describing the physical properties of materials, but there is a need for a higher throughput method of validation. Here, we demonstrate using that MLIPs and molecular…
Machine learning interatomic potentials (MLIPs) are revolutionizing the field of molecular dynamics (MD) simulations. Recent MLIPs have tended towards more complex architectures trained on larger datasets. The resulting increase in…
Machine learning interatomic potentials (MLIPs) have become powerful tools to extend molecular simulations beyond the limits of quantum methods, offering near-quantum accuracy at much lower computational cost. Yet, developing reliable MLIPs…
Most atomistic machine learning (ML) models rely on a locality ansatz, and decompose the energy into a sum of short-ranged, atom-centered contributions. This leads to clear limitations when trying to describe problems that are dominated by…
Large language models have high compute, latency, and memory requirements. While specialized accelerators such as GPUs and TPUs typically run these workloads, CPUs are more widely available and consume less energy. Accelerating LLMs with…
Neural network potentials (NNPs) are rapidly changing the landscape of state-of-the-art molecular dynamics (MD) simulations. To make full use of this development, the community needs flexible, easy-to-use interfaces firmly integrated with…