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Applications of Binary Neural Networks (BNNs) are promising for embedded systems with hard constraints on computing power. Contrary to conventional neural networks with the floating-point datatype, BNNs use binarized weights and activations…

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…

Artificial neural networks (ANNs), which are inspired by the brain, are a central pillar in the ongoing breakthrough in artificial intelligence. In recent years, researchers have examined mechanical implementations of ANNs, denoted as…

Molecular dynamics is a powerful simulation tool to explore material properties. Most of the realistic material systems are too large to be simulated with first-principles molecular dynamics. Classical molecular dynamics has lower…

Quantum machine learning (QML) is promising for potential speedups and improvements in conventional machine learning (ML) tasks (e.g., classification/regression). The search for ideal QML models is an active research field. This includes…

We present our latest advancements of machine-learned potentials (MLPs) based on the neuroevolution potential (NEP) framework introduced in [Fan et al., Phys. Rev. B 104, 104309 (2021)] and their implementation in the open-source package…

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…

While molecular dynamics (MD) is a very useful computational method for atomistic simulations, modeling the interatomic interactions for reliable MD simulations of real materials has been a long-standing challenge. In 2007, Behler and…

This paper puts forward the vision of creating a library of neural-network-based models for power system simulations. Traditional numerical solvers struggle with the growing complexity of modern power systems, necessitating faster and more…

Recent developments in 3D vision have enabled significant progress in inferring neural fluid fields and realistic rendering of fluid dynamics. However, these methods require dense captures of real-world flows, which demand specialized…

We propose a simple, but efficient and accurate machine learning (ML) model for developing high-dimensional potential energy surface. This so-called embedded atom neural network (EANN) approach is inspired by the well-known empirical…

The development of reliable and extensible molecular mechanics (MM) force fields -- fast, empirical models characterizing the potential energy surface of molecular systems -- is indispensable for biomolecular simulation and computer-aided…

All-atom molecular simulations offer detailed insights into macromolecular phenomena, but their substantial computational cost hinders the exploration of complex biological processes. We introduce Advanced Machine-learning Atomic…

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…

Fast algorithms for the computation of $N$-body problems can be broadly classified into mesh-based interpolation methods, and hierarchical or multiresolution methods. To this last class belongs the well-known fast multipole method (FMM),…

Deep neural networks (DNNs) utilized recently are physically deployed with computational units (e.g., CPUs and GPUs). Such a design might lead to a heavy computational burden, significant latency, and intensive power consumption, which are…

Linear recurrent neural networks (LRNNs) provide a structured approach to sequence modeling that bridges classical linear dynamical systems and modern deep learning, offering both expressive power and theoretical guarantees on stability and…

Semantic segmentation is a pixel-level prediction task to classify each pixel of the input image. Deep learning models, such as convolutional neural networks (CNNs), have been extremely successful in achieving excellent performances in this…

In today's era of smart cyber-physical systems, Deep Neural Networks (DNNs) have become ubiquitous due to their state-of-the-art performance in complex real-world applications. The high computational complexity of these networks, which…

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…