Related papers: PiNNAcLe: Adaptive Learn-On-The-Fly Algorithm for …

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…

We present PINNACLE, an open-source computational framework for physics-informed neural networks (PINNs) that integrates modern training strategies, multi-GPU acceleration, and hybrid quantum-classical architectures within a unified modular…

Machine learning potentials have emerged as a means to enhance the accuracy of biomolecular simulations. However, their application is constrained by the significant computational cost arising from the vast number of parameters compared to…

The emergence of artificial intelligence has profoundly impacted computational chemistry, particularly through machine-learned potentials (MLPs), which offer a balance of accuracy and efficiency in calculating atomic energies and forces to…

A new algorithm for incremental learning in the context of Tiny Machine learning (TinyML) is presented, which is optimized for low-performance and energy efficient embedded devices. TinyML is an emerging field that deploys machine learning…

Machine learning interatomic potentials (MLIPs) enable atomistic simulations with near ab initio accuracy at significantly reduced computational cost, but their broader adoption is often limited by fragmented tooling, limited scalability,…

Physics-Informed Neural Networks (PINNs), which incorporate PDEs as soft constraints, train with a composite loss function that contains multiple training point types: different types of collocation points chosen during training to enforce…

The two main thrusts of computational science are more accurate predictions and faster calculations; to this end, the zeitgeist in molecular dynamics (MD) simulations is pursuing machine learned and data driven interatomic models, e.g.…

In this work, a non-gradient descent learning (NGDL) scheme was proposed for deep feedforward neural networks (DNN). It is known that an autoencoder can be used as the building blocks of the multi-layer perceptron (MLP) DNN, the MLP is…

Large Language Models (LLMs) are capable of reasoning over diverse input data modalities through pre-trained encoders. However, the growing diversity of input data modalities prevents incorporating all modalities into LLMs, especially when…

Machine learning (ML) tools such as encoder-decoder convolutional neural networks (CNN) can represent incredibly complex nonlinear functions which map between combinations of images and scalars. For example, CNNs can be used to map…

Data-driven model predictive control (MPC) has demonstrated significant potential for improving robot control performance in the presence of model uncertainties. However, existing approaches often require extensive offline data collection…

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…

Many engineering applications rely on the evaluation of expensive, non-linear high-dimensional functions. In this paper, we propose the RONAALP algorithm (Reduced Order Nonlinear Approximation with Active Learning Procedure) to…

This paper presents a Nonlinear Model Predictive Control (NMPC) scheme targeted at motion planning for mechatronic motion systems, such as drones and mobile platforms. NMPC-based motion planning typically requires low computation times to…

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…

Molecular Dynamics (MD) simulations are fundamental computational tools for the study of proteins and their free energy landscapes. However, sampling protein conformational changes through MD simulations is challenging due to the relatively…

Machine learning potentials have achieved great success in accelerating atomistic simulations. Many of them relying on atom-centered local descriptors are natural for parallelization. More recent message passing neural network (MPNN) models…

Code language models (CLMs) play a central role in software engineering across both generation and classification tasks. However, these models still exhibit notable mispredictions in real-world applications, even when trained on up-to-date…

Molecular dynamics simulations have emerged as a potent tool for investigating the physical properties and kinetic behaviors of materials at the atomic scale, particularly in extreme conditions. Ab initio accuracy is now achievable with…