相关论文: Machine learning valence force field model

Recently, machine learning (ML) has been used to address the computational cost that has been limiting ab initio molecular dynamics (AIMD). Here, we present GNNFF, a graph neural network framework to directly predict atomic forces from…

Molecular dynamics (MD) simulates the time evolution of atomic systems governed by interatomic forces, and the fidelity of these simulations depends critically on the underlying force model. Classical force fields (CFFs) rely on fixed…

Machine Learning (ML)-based force fields are attracting ever-increasing interest due to their capacity to span spatiotemporal scales of classical interatomic potentials at quantum-level accuracy. They can be trained based on high-fidelity…

Machine learning force fields (MLFFs) are an increasingly popular choice for atomistic simulations due to their high fidelity and improvable nature. Here, we propose a hybrid small-cell approach that combines attributes of both offline and…

Machine learning force fields (MLFFs) are gradually evolving towards enabling molecular dynamics simulations of molecules and materials with ab initio accuracy but at a small fraction of the computational cost. However, several challenges…

Machine-learned (ML) coarse-grained (CG) models are a promising tool for significantly enhancing the efficiency of molecular simulations by systematically removing degrees of freedom while retaining fidelity to the underlying fine-grained…

Machine learning (ML) models trained on datasets owned by different organizations and physically located in remote databases offer benefits in many real-world use cases. State regulations or business requirements often prevent data transfer…

Molecular dynamics (MD) simulations allow atomistic insights into chemical and biological processes. Accurate MD simulations require computationally demanding quantum-mechanical calculations, being practically limited to short timescales…

Recently, the machine learning force field has emerged as a powerful atomic simulation approach for its high accuracy and low computational cost. However, its applications in the multi-component materials are relatively less. In this study,…

The classification performance of the random vector functional link (RVFL), a randomized neural network, has been widely acknowledged. However, due to its shallow learning nature, RVFL often fails to consider all the relevant information…

This paper states that Model-Free Control (MFC), which must not be confused with Model-Free Reinforcement Learning, is a new tool for Machine Learning (ML). MFC is easy to implement and should be substituted in control engineering to ML via…

Federated learning (FL) is the most popular distributed machine learning technique. FL allows machine-learning models to be trained without acquiring raw data to a single point for processing. Instead, local models are trained with local…

Learning from multimodal datasets can leverage complementary information and improve performance in prediction tasks. A commonly used strategy to account for feature correlations in high-dimensional datasets is the latent variable approach.…

Vertical Federated Learning (VFL) is a federated learning setting where multiple parties with different features about the same set of users jointly train machine learning models without exposing their raw data or model parameters.…

While it is generally acknowledged that force feedback is beneficial to robotic control, applications of policy learning to robotic manipulation typically only leverage visual feedback. Recently, symmetric neural models have been used to…

The possibility to construct and parametrize the nonbonded interactions in atomistic force fields based on the valence electron structure of molecules is explored in this paper. Three different charge distribution models using simple…

Vertical Federated Learning (VFL) has emerged as a popular machine learning paradigm, enabling model training across the data and the task parties with different features about the same user set while preserving data privacy. In production…

Virtual flow metering (VFM) is a cost-effective and non-intrusive technology for inferring multiphase flow rates in petroleum assets. Inferences about flow rates are fundamental to decision support systems that operators extensively rely…

Contact-rich manipulation tasks with stiff frictional elements like connector insertion are difficult to model with rigid-body simulators. In this work, we propose a new approach for modeling these environments by learning a quasi-static…

A novel form of inference attack in vertical federated learning (VFL) is proposed, where two parties collaborate in training a machine learning (ML) model. Logistic regression is considered for the VFL model. One party, referred to as the…