相关论文: Towards Accurate and Scalable High-throughput MOF …

Remote sensing semantic segmentation requires models that can jointly capture fine spatial details and high-level semantic context across complex scenes. While classical encoder-decoder architectures such as U-Net remain strong baselines,…

We present two new tools for studying and modelling metal absorption lines in the circumgalactic medium. The first tool, dubbed ``NMF Profile Maker'' (NMF$-$PM), uses a non-negative matrix factorization (NMF) method and provides a robust…

Machine learning interatomic potentials (MLIPs) achieve excellent accuracy when trained on large Density Functional Theory (DFT) data. To be useful in practice, they must often be adapted to target chemistries using small and expensive…

This study employs classical Density Functional Theory (cDFT) to investigate the adsorption isotherms and structural information of H2 and CH4 fluids inside MOF-5. The results indicate that the adsorption of both fluids is highly dependent…

Coordination polymerization leads to various metal-organic frameworks (MOFs) in which symmetrical metal nodes exposed to nano voids lead to unique physical properties and chemical functionalities. One of the challenges towards their…

X-ray absorption spectroscopy yields direct access to the electronic and geometric structure of hybrid inorganic-organic interfaces formed upon adsorption of complex molecules at metal surfaces. The unambiguous interpretation of…

Unsupervised video object segmentation (UVOS) aims at detecting the primary objects in a given video sequence without any human interposing. Most existing methods rely on two-stream architectures that separately encode the appearance and…

Extracting digital material representations from images is a necessary prerequisite for a quantitative analysis of material properties. Different segmentation approaches have been extensively studied in the past to achieve this task, but…

Hydrogen is deemed as an attractive energy carrier alternative to fossil fuels, and it is required to store for many applications. Physisorption is one of the promising ways to store H$_2$ for its practical applications. Covalent Organic…

Accurate molecular property predictions require 3D geometries, which are typically obtained using expensive methods such as density functional theory (DFT). Here, we attempt to obtain molecular geometries by relying solely on machine…

Machine Learning Interatomic Potentials (MLIP) are a novel in silico approach for molecular property prediction, creating an alternative to disrupt the accuracy/speed trade-off of empirical force fields and density functional theory (DFT).…

Feature matching is a cornerstone task in computer vision, essential for applications such as image retrieval, stereo matching, 3D reconstruction, and SLAM. This survey comprehensively reviews modality-based feature matching, exploring…

Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…

Machine learning interatomic potentials (MLIPs) enable the accurate simulation of materials at larger sizes and time scales, and play increasingly important roles in the computational understanding and design of materials. However, MLIPs…

Understanding the structure and thermodynamics of solvated ions is essential for advancing applications in electrochemistry, water treatment, and energy storage. While ab initio molecular dynamics methods are highly accurate, they are…

Universal Machine Learning Interatomic Potentials (uMLIPs), pre-trained on massively diverse datasets encompassing inorganic materials and organic molecules across the entire periodic table, serve as foundational models for quantum-accurate…

Surveillance and security scenarios usually require high efficient facial image compression scheme for face recognition and identification. While either traditional general image codecs or special facial image compression schemes only…

With the rapid development of large multimodal models (LMMs), multimodal understanding applications are emerging. As most LMM inference requests originate from edge devices with limited computational capabilities, the predominant inference…

Universal machine learning force fields (UMLFFs) promise to revolutionize materials science by enabling rapid atomistic simulations across the periodic table. However, their evaluation has been limited to computational benchmarks that may…

Machine-learning interatomic potentials (MLIPs) have become a mainstay in computationally-guided materials science, surpassing traditional force fields due to their flexible functional form and superior accuracy in reproducing physical…