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

Relying on either deep models or physical models are two mainstream approaches for solving inverse sample reconstruction problems in programmable illumination computational microscopy. Solutions based on physical models possess strong…

Binding free energies are a key element in understanding and predicting the strength of protein--drug interactions. While classical free energy simulations yield good results for many purely organic ligands, drugs including transition metal…

In this work, we introduce CHIPS-FF (Computational High-Performance Infrastructure for Predictive Simulation-based Force Fields), a universal, open-source benchmarking platform for machine learning force fields (MLFFs). This platform…

Machine learning force field (MLFF) has emerged as a powerful data-driven tool for atomistic simulations, enabling large-scale and complex atomic systems to be simulated with accuracy comparable to \textit{ab initio} methods. However, MLFFs…

Foundational Machine Learning Potentials can resolve the accuracy and transferability limitations of classical force fields. They enable microscopic insights into material behavior through Molecular Dynamics simulations, which can crucially…

Machine Learning Force Fields (MLFFs) are a promising alternative to expensive ab initio quantum mechanical molecular simulations. Given the diversity of chemical spaces that are of interest and the cost of generating new data, it is…

The integration of quantum machine learning with classical deep learning offers promising avenues for medical image analysis by mapping data into high-dimensional Hilbert spaces. However, effectively unifying these distinct paradigms…

Machine learning (ML) enables the development of interatomic potentials that promise the accuracy of first principles methods while retaining the low cost and parallel efficiency of empirical potentials. While ML potentials traditionally…

Federated learning (FL) is a distributed model for deep learning that integrates client-server architecture, edge computing, and real-time intelligence. FL has the capability of revolutionizing machine learning (ML) but lacks in the…

Machine learning (ML) applications to time series energy utilization forecasting problems are a challenging assignment due to a variety of factors. Chief among these is the non-homogeneity of the energy utilization datasets and the…

The increasing integration of distributed energy resources (DERs), particularly renewables, poses significant challenges for power system protection, with fault classification (FC) and fault localization (FL) being among the most critical…

The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identification of meaningful, novel, and predictive structure-property…

In this work, we propose a linear machine learning force matching approach that can directly extract pair atomic interactions from ab initio calculations in amorphous structures. The local feature representation is specifically chosen to…

Machine learning force fields offer the ability to simulate biomolecules with quantum mechanical accuracy while significantly reducing computational costs, attracting growing attention in biophysics. Meanwhile, leveraging the efficiency of…

We present an optimized implementation of the recently proposed symmetric gradient domain machine learning (sGDML) model. The sGDML model is able to faithfully reproduce global potential energy surfaces (PES) for molecules with a few dozen…

Machine-learned interatomic potentials (MLIPs) and force fields (i.e. interaction laws for atoms and molecules) are typically trained on limited data-sets that cover only a very small section of the full space of possible input structures.…

Machine learning force fields have emerged as promising tools for molecular dynamics (MD) simulations, potentially offering quantum-mechanical accuracy with the efficiency of classical MD. Inspired by foundational large language models,…

Machine learning (ML) is transforming all areas of science. The complex and time-consuming calculations in molecular simulations are particularly suitable for a machine learning revolution and have already been profoundly impacted by the…

Federated learning (FL) represents a novel paradigm to machine learning, addressing critical issues related to data privacy and security, yet suffering from data insufficiency and imbalance. The emergence of foundation models (FMs) provides…

The development of quantum computers has been the stimulus that enables the realization of Quantum Machine Learning (QML), an area that integrates the calculational framework of quantum mechanics with the adaptive properties of classical…