相关论文: Hybrid Classical/Machine-Learning Force Fields for…

Machine-learning force fields (MLFFs) have emerged as a promising solution for speeding up ab initio molecular dynamics (MD) simulations, where accurate force predictions are critical but often computationally expensive. In this work, we…

Signal processing, communications, and control have traditionally relied on classical statistical modeling techniques. Such model-based methods utilize mathematical formulations that represent the underlying physics, prior information and…

Federated learning (FL) is a recently proposed distributed machine learning paradigm dealing with distributed and private data sets. Based on the data partition pattern, FL is often categorized into horizontal, vertical, and hybrid…

The foundation model (FM) paradigm is transforming Machine Learning Force Fields (MLFFs), leveraging general-purpose representations and scalable training to perform a variety of computational chemistry tasks. Although MLFF FMs have begun…

Data-driven techniques are increasingly used to replace electronic-structure calculations of matter. In this context, a relevant question is whether machine learning (ML) should be applied directly to predict the desired properties or be…

Federated Learning (FL) enables distributed ML model training on private user data at the global scale. Despite the potential of FL demonstrated in many domains, an in-depth view of its impact on model accuracy remains unclear. In this…

The development of machine-learning (ML) potentials offers significant accuracy improvements compared to molecular mechanics (MM) because of the inclusion of quantum-mechanical effects in molecular interactions. However, ML simulations are…

The accuracy of density-functional theory (DFT) is determined by the quality of the approximate functionals, such as exchange-correlation in electronic DFT and the excess functional in the classical DFT formalism of fluids. The exact…

The high energy physics (HEP) community has a long history of dealing with large-scale datasets. To manage such voluminous data, classical machine learning and deep learning techniques have been employed to accelerate physics discovery.…

Organizations and enterprises across domains such as healthcare, finance, and scientific research are increasingly required to extract collective intelligence from distributed, siloed datasets while adhering to strict privacy, regulatory,…

Accurate, yet computationally efficient energy functions are essential for state-of-the art molecular dynamics (MD) studies of condensed phase systems. Here, a generic workflow based on a combination of machine learning-based and empirical…

Molecular mechanics (MM) potentials have long been a workhorse of computational chemistry. Leveraging accuracy and speed, these functional forms find use in a wide variety of applications in biomolecular modeling and drug discovery, from…

Machine learning (ML) methods, which fit to data the parameters of a given parameterized model class, have garnered significant interest as potential methods for learning surrogate models for complex engineering systems for which…

In this paper, a novel quantum classical hybrid framework is proposed that synergizes quantum with Classical Reinforcement Learning. By leveraging the inherent parallelism of quantum computing, the proposed approach generates robust Q…

Predicting the outcome of liquid droplet collisions is an extensively studied phenomenon but the current physics based models for predicting the outcomes are poor (accuracy $\approx 43\%$). The key weakness of these models is their limited…

Federated Learning (FL) has garnered significant attention in manufacturing for its robust model development and privacy-preserving capabilities. This paper contributes to research focused on the robustness of FL models in object detection,…

Machine-learned force fields (MLFFs), especially pre-trained foundation models, are transforming computational materials science by enabling ab initio-level accuracy at molecular dynamics scales. Yet their rapid rise raises a key question:…

Two types of approaches to modeling molecular systems have demonstrated high practical efficiency. Density functional theory (DFT), the most widely used quantum chemical method, is a physical approach predicting energies and electron…

We review the recent development of machine-learning (ML) force-field frameworks for Landau-Lifshitz-Gilbert (LLG) dynamics simulations of itinerant electron magnets, focusing on the general theory and implementations of symmetry-invariant…

Dynamical systems that evolve continuously over time are ubiquitous throughout science and engineering. Machine learning (ML) provides data-driven approaches to model and predict the dynamics of such systems. A core issue with this approach…