相关论文: Machine learning valence force field model

We describe a machine learning method for predicting the value of a real-valued function, given the values of multiple input variables. The method induces solutions from samples in the form of ordered disjunctive normal form (DNF) decision…

Vertical Federated Learning (VFL) offers a privacy-preserving paradigm for Edge AI scenarios like mobile health diagnostics, where sensitive multimodal data reside on distributed, resource-constrained devices. Yet, standard VFL systems…

Data-driven, machine learning (ML) models of atomistic interactions are often based on flexible and non-physical functions that can relate nuanced aspects of atomic arrangements into predictions of energies and forces. As a result, these…

Accurate prediction of structural dynamics is imperative for preserving digital twin fidelity throughout operational lifetimes. Parametric models with fixed nominal parameters often omit critical physical effects due to simplifications in…

Molecular dynamics (MD) simulations employing classical force fields constitute the cornerstone of contemporary atomistic modeling in chemistry, biology, and materials science. However, the predictive power of these simulations is only as…

In this work, we perform a comprehensive study of the machine learning (ML) methods for the purpose of characterising the quantum set of correlations. As our main focus is on assessing the usefulness and effectiveness of the ML approach, we…

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…

Latent force models (LFMs) are hybrid models combining mechanistic principles with non-parametric components. In this article, we shall show how LFMs can be equivalently formulated and solved using the state variable approach. We shall also…

Density Functional Theory (DFT) has been a cornerstone in computational science, providing powerful insights into structure-property relationships for molecules and materials through first-principles quantum-mechanical (QM) calculations.…

The use of machine learning (ML) algorithms in molecular simulations has become commonplace in recent years. There now exists, for instance, a multitude of ML force field algorithms that have enabled simulations approaching ab initio level…

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…

We present a machine learning (ML) method for predicting electronic structure correlation energies using Hartree-Fock input.The total correlation energy is expressed in terms of individual and pair contributions from occupied molecular…

For a learning task, data can usually be collected from different sources or be represented from multiple views. For example, laboratory results from different medical examinations are available for disease diagnosis, and each of them can…

Factorization Machines (FMs) are a supervised learning approach that enhances the linear regression model by incorporating the second-order feature interactions. Despite effectiveness, FM can be hindered by its modelling of all feature…

Accurate identification of material parameters is crucial for predictive modeling in computational mechanics. The two primary approaches in the experimental mechanics' community for calibration from full-field digital image correlation data…

Machine learning methods for solving the equations of dynamical mean-field theory are developed. The method is demonstrated on the three dimensional Hubbard model. The key technical issues are defining a mapping of an input function to an…

There is currently a huge effort to understand the potential and limitations of variational quantum machine learning (QML) based on the optimization of parameterized quantum circuits. Recent proposals toward dequantizing variational QML…

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…

Factorization machines (FM) are a popular model class to learn pairwise interactions by a low-rank approximation. Different from existing FM-based approaches which use a fixed rank for all features, this paper proposes a Rank-Aware FM…

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…