Related papers: NEP-CG and NEP-AACG: Efficient coarse-grained and …
Neural Networks (NNs) are effective models for refining the accuracy of molecular dynamics, opening up new fields of application. Typically trained bottom-up, atomistic NN potential models can reach first-principle accuracy, while…
Quantum transport simulations are essential for understanding and designing nanoelectronic devices, yet the long-standing trade-off between accuracy and computational efficiency has limited their practical applications. We present…
Molecular Dynamics (MD) simulations are essential for accurately predicting the physical and chemical properties of large molecular systems across various pressure and temperature ensembles. However, the high computational costs associated…
Convolutional Neural Networks (CNNs) have shown a great deal of success in diverse application domains including computer vision, speech recognition, and natural language processing. However, as the size of datasets and the depth of neural…
Deep convolutional neural networks (CNNs) for image denoising are usually trained on large datasets. These models achieve the current state of the art, but they have difficulties generalizing when applied to data that deviate from the…
Coarse-grained (CG) models are often parametrized to reproduce one-dimensional structural correlation functions of an atomically-detailed model along the degrees of freedom governing each interaction potential. While cross correlations…
Coarse-grained (CG) models can provide computationally efficient and conceptually simple characterizations of soft matter systems. While generic models probe the underlying physics governing an entire family of free-energy landscapes,…
Consistency models imitate the multi-step sampling of score-based diffusion in a single forward pass of a neural network. They can be learned in two ways: consistency distillation and consistency training. The former relies on the true…
Water is a notoriously difficult substance to model both accurately and efficiently. Here, we focus on descriptions with a single coarse-grained particle per molecule using the so-called Approximate Non-Conformal (ANC) and generalized…
Atomistic or ab-initio molecular dynamics simulations are widely used to predict thermodynamics and kinetics and relate them to molecular structure. A common approach to go beyond the time- and length-scales accessible with such…
We introduce Atomistic learned potentials in JAX (apax), a flexible and efficient open source software package for training and inference of machine-learned interatomic potentials. Built on the JAX framework, apax supports GPU acceleration…
Molecular property calculations are the bedrock of chemical physics. High-fidelity \textit{ab initio} modeling techniques for computing the molecular properties can be prohibitively expensive, and motivate the development of…
To effectively process impulse noise for narrowband powerline communications (NB-PLCs) transceivers, capturing comprehensive statistics of nonperiodic asynchronous impulsive noise (APIN) is a critical task. However, existing mathematical…
Aiming to accelerate the training of large deep neural networks (DNN) in an energy-efficient way, analog in-memory computing (AIMC) emerges as a solution with immense potential. AIMC accelerator keeps model weights in memory without moving…
Graph neural networks, trained on experimental or calculated data are becoming an increasingly important tool in computational materials science. Networks, once trained, are able to make highly accurate predictions at a fraction of the cost…
We present an approach for the data-driven modeling of nonlinear viscoelastic materials at small strains which is based on physics-augmented neural networks (NNs) and requires only stress and strain paths for training. The model is built on…
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.…
Graph convolutional networks (GCNs) have been employed as a kind of significant tool on many graph-based applications recently. Inspired by convolutional neural networks (CNNs), GCNs generate the embeddings of nodes by aggregating the…
Recent advancements in artificial intelligence, particularly deep neural networks, have pushed the boundaries of what is achievable in complex tasks. Traditional methods for training neural networks in classification problems often rely on…
We present an efficient hybrid Neural Network-Finite Element Method (NN-FEM) for solving the viscous-plastic (VP) sea-ice model. The VP model is widely used in climate simulations to represent large-scale sea-ice dynamics. However, the…