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

Metal-organic frameworks (MOFs) are an incredibly diverse group of highly porous hybrid materials, which are interesting for a wide range of possible applications. For a reliable description of many of their properties accurate…

Foundation models (FMs) have shown remarkable capabilities in generalized intelligence, multimodal understanding, and adaptive learning across a wide range of domains. However, their deployment in harsh or austere environments --…

Machine learning force fields possess unprecedented potential in achieving both accuracy and efficiency in molecular simulations. Nevertheless, their application in organic systems is often hindered by structural collapse during simulation…

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) have revolutionized molecular simulations by providing quantum mechanical accuracy at the speed of molecular mechanical computations. However, a fundamental reliance of these models on fixed-cutoff…

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 learning force fields (MLFFs) have emerged as a sophisticated tool for cost-efficient atomistic simulations approaching DFT accuracy, with recent message passing MLFFs able to cover the entire periodic table. We present an invariant…

The growing penetration of renewable and distributed generation is transforming power systems and challenging conventional protection schemes that rely on fixed settings and local measurements. Machine learning (ML) offers a data-driven…

Deep metric learning (DML) involves training a network to learn a semantically meaningful representation space. Many current approaches mine n-tuples of examples and model interactions within each tuplets. We present a novel, compositional…

Machine learning techniques are essential tools to compute efficient, yet accurate, force fields for atomistic simulations. This approach has recently been extended to incorporate quantum computational methods, making use of variational…

The valence force field (VFF) model is a concise physical interpretation of the atomic interaction in terms of the bond and angle variations in the explicit quadratic functional form, while the machine learning (ML) method is a flexible…

This proposal aims to develop more accurate federated learning (FL) methods with faster convergence properties and lower communication requirements, specifically for forecasting distributed energy resources (DER) such as renewables, energy…

Classical molecular dynamics (MD) simulations enable modeling of materials and examination of microscopic details that are not accessible experimentally. The predictive capability of MD relies on the force field (FF) used to describe…

Machine learning (ML) plays an important role in quantum chemistry, providing fast-to-evaluate predictive models for various properties of molecules. However, most existing ML models for molecular electronic properties use density…

Federated learning (FL) and federated distillation (FD) are distributed learning paradigms that train UE models with enhanced privacy, each offering different trade-offs between noise robustness and learning speed. To mitigate their…

Machine learning for hybrid beamforming has been extensively studied by using centralized machine learning (CML) techniques, which require the training of a global model with a large dataset collected from the users. However, the…

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…

High-fidelity electron microscopy simulations required for quantitative crystal structure refinements face a fundamental challenge: while physical interactions are well-described theoretically, real-world experimental effects are…

There is a growing consensus that solutions to complex science and engineering problems require novel methodologies that are able to integrate traditional physics-based modeling approaches with state-of-the-art machine learning (ML)…

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…