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

Using conservation of energy - a fundamental property of closed classical and quantum mechanical systems - we develop an efficient gradient-domain machine learning (GDML) approach to construct accurate molecular force fields using a…

Force fields developed with machine learning methods in tandem with quantum mechanics are beginning to find merit, given their (i) low cost, (ii) accuracy, and (iii) versatility. Recently, we proposed one such approach, wherein, the…

DFT+U is a widely used treatment in the density functional theory (DFT) to deal with correlated materials that contain open-shell elements, whereby the quantitative and sometimes even qualitative failures of local and semilocal…

Recommendation systems and computing advertisements have gradually entered the field of academic research from the field of commercial applications. Click-through rate prediction is one of the core research issues because the prediction…

Currently, machine learning (ML) methods are widely used to process the results of physical experiments. In some cases, due to the limited amount of experimental data, ML-models can be pre-trained on synthetic data simulated based on the…

Quantum computing offers the potential for superior computational capabilities, particularly for data-intensive tasks. However, the current state of quantum hardware puts heavy restrictions on input size. To address this, hybrid transfer…

In the context of aircraft system performance assessment, deep learning technologies allow to quickly infer models from experimental measurements, with less detailed system knowledge than usually required by physics-based modeling. However,…

Federated Learning (FL) is a distributed machine learning (ML) paradigm, aiming to train a global model by exploiting the decentralized data across millions of edge devices. Compared with centralized learning, FL preserves the clients'…

We present a perspective on federated learning in chemical engineering that envisions collaborative efforts in machine learning (ML) developments within the chemical industry. Large amounts of chemical and process data are proprietary to…

Learning processes by exploiting restricted domain knowledge is an important task across a plethora of scientific areas, with more and more hybrid training methods additively combining data-driven and model-based approaches. Although the…

Accurate and computationally-viable representations of clouds and turbulence are a long-standing challenge for climate model development. Traditional parameterizations that crudely but efficiently approximate these processes are a leading…

We present a hybrid continuum-atomistic scheme which combines molecular dynamics (MD) simulations with on-the-fly machine learning techniques for the accurate and efficient prediction of multiscale fluidic systems. By using a Gaussian…

Federated learning (FL) is a privacy-preserving distributed machine learning paradigm that enables collaborative training among geographically distributed and heterogeneous devices without gathering their data. Extending FL beyond the…

Modern cyberattacks are increasingly complex, posing significant challenges to classical machine learning methods, particularly when labeled data is limited and feature interactions are highly non-linear. In this study we investigates the…

Numerical approaches to the correlated electron problem have achieved considerable success, yet are still constrained by several bottlenecks, including high order polynomial or exponential scaling in system size, long autocorrelation times,…

Machine-learning force fields enable an accurate and universal description of the potential energy surface of molecules and materials on the basis of a training set of ab initio data. However, large-scale applications of these methods rest…

Most widely used machine learned (ML) potentials for condensed phase applications rely on many-body permutationally invariant polynomial (PIP) or atom-centered neural networks (NN). However, these approaches often lack chemical…

Quantum federated learning (QFL) has been recently introduced to enable a distributed privacy-preserving quantum machine learning (QML) model training across quantum processors (clients). Despite recent research efforts, existing QFL…

For nearly the past 30 years, Centroid Molecular Dynamics (CMD) has proven to be a viable classical-like phase space formulation for the calculation of quantum dynamical properties. However, calculation of the centroid effective force…

The integration of machine learning (ML) with traditional physics-based models is reshaping the landscape of weather and climate prediction. On their own, ML-based and physics-based approaches each have significant benefits - but also…