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Density Functional Theory (DFT) has become a cornerstone in the modeling of metals. However, accurately simulating metals, particularly under extreme conditions, presents two significant challenges. First, simulating complex metallic…

Chemical Physics · Physics 2024-03-08 Jake P. Vu , Ming Chen

Density functional theory (DFT) provides convenient electronic structure methods for the study of molecular systems and materials. Regular Kohn-Sham DFT calculations rely on unitary transformations to determine the ground-state electronic…

Chemical Physics · Physics 2022-10-10 Greta Jacobson , Juan M. Marmolejo-Tejada , Martín A. Mosquera

We develop a general framework for studying phases of mixed states with strong and weak symmetries, including non-invertible or categorical symmetries. The central idea is to consider a purification of the mixed state density matrix, which…

Quantum Physics · Physics 2025-07-09 Sakura Schafer-Nameki , Apoorv Tiwari , Alison Warman , Carolyn Zhang

Estimating and detecting faults is crucial in ensuring safe and efficient automated systems. In the presence of disturbances, noise or varying system dynamics, such estimation is even more challenging. To address this challenge, this…

Optimization and Control · Mathematics 2021-12-13 Chris van der Ploeg , Emilia Silvas , Nathan van de Wouw , Peyman Mohajerin Esfahani

Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…

Computational Engineering, Finance, and Science · Computer Science 2017-02-07 Andreas Nold , Benjamin D. Goddard , Peter Yatsyshin , Nikos Savva , Serafim Kalliadasis

The power grid is a critical infrastructure that plays a vital role in modern society. Its availability is of utmost importance, as a loss can endanger human lives. However, with the increasing digitalization of the power grid, it also…

Cryptography and Security · Computer Science 2023-12-22 Ömer Sen , Bozhidar Ivanov , Martin Henze , Andreas Ulbig

The proliferation of demanding applications and edge computing establishes the need for an efficient management of the underlying computing infrastructures, urging the providers to rethink their operational methods. In this paper, we…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-02-13 Theodoros Theodoropoulos , John Violos , Stylianos Tsanakas , Aris Leivadeas , Konstantinos Tserpes , Theodora Varvarigou

Software design patterns are standard solutions to common problems in software design and architecture. Knowing that a particular module implements a design pattern is a shortcut to design comprehension. Manually detecting design patterns…

Software Engineering · Computer Science 2021-12-03 Najam Nazar , Aldeida Aleti , Yaokun Zheng

Fault tree (FT) analysis is a prominent risk assessment method in industrial systems. Unreliability is one of the key safety metrics in quantitative FT analysis. Existing algorithms for unreliability analysis are based on binary decision…

Data Structures and Algorithms · Computer Science 2023-12-12 Milan Lopuhaä-Zwakenberg

Automatic verification of concurrent programs faces state explosion due to the exponential possible interleavings of its sequential components coupled with large or infinite state spaces. An alternative is deductive verification, where…

Programming Languages · Computer Science 2024-01-01 Yuan Xia , Jyotirmoy V. Deshmukh , Mukund Raghothaman , Srivatsan Ravi

Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems. This paper provides the formal theoretical framework and assumptions for…

Chemical Physics · Physics 2019-08-19 Stefan Vuckovic , Suhwan Song , John Kozlowski , Eunji Sim , Kieron Burke

Fraud detection is to identify, monitor, and prevent potentially fraudulent activities from complex data. The recent development and success in AI, especially machine learning, provides a new data-driven way to deal with fraud. From a…

Machine Learning · Statistics 2023-05-19 Biao Xu , Yao Wang , Xiuwu Liao , Kaidong Wang

Safety-critical infrastructures must operate in a safe and reliable way. Fault tree analysis is a widespread method used for risk assessment of these systems: fault trees (FTs) are required by, e.g., the Federal Aviation Administration and…

Logic in Computer Science · Computer Science 2025-08-05 Stefano M. Nicoletti , Milan Lopuhaä-Zwakenberg , E. Moritz Hahn , Mariëlle Stoelinga

Random forest is widely exploited as an ensemble learning method. In many practical applications, however, there is still a significant challenge to learn from imbalanced data. To alleviate this limitation, we propose a deep dynamic boosted…

Machine Learning · Computer Science 2022-03-08 Haixin Wang , Xingzhang Ren , Jinan Sun , Wei Ye , Long Chen , Muzhi Yu , Shikun Zhang

Feature Transformation is crucial for classic machine learning that aims to generate feature combinations to enhance the performance of downstream tasks from a data-centric perspective. Current methodologies, such as manual expert-driven…

Machine Learning · Computer Science 2025-03-27 Tianqi He , Xiaohan Huang , Yi Du , Qingqing Long , Ziyue Qiao , Min Wu , Yanjie Fu , Yuanchun Zhou , Meng Xiao

Discovering new solid-state materials requires rapidly exploring the vast space of crystal structures and locating stable regions. Generating stable materials with desired properties and compositions is extremely difficult as we search for…

Machine Learning · Computer Science 2024-11-08 Tri Minh Nguyen , Sherif Abdulkader Tawfik , Truyen Tran , Sunil Gupta , Santu Rana , Svetha Venkatesh

Clustered effects are often encountered in multiple hypothesis testing of spatial signals. In this paper, we propose a new method, termed \textit{two-dimensional spatial multiple testing} (2d-SMT) procedure, to control the false discovery…

Methodology · Statistics 2024-08-13 Linsui Deng , Kejun He , Xianyang Zhang

Fall detection (FD) systems are important assistive technologies for healthcare that can detect emergency fall events and alert caregivers. However, it is not easy to obtain large-scale annotated fall events with various specifications of…

Signal Processing · Electrical Eng. & Systems 2021-06-15 Kai-Chun Liu , Michael Can , Heng-Cheng Kuo , Chia-Yeh Hsieh , Hsiang-Yun Huang , Chia-Tai Chan , Yu Tsao

Dynamic dependability models, such as dynamic fault trees (DFTs) and dynamic reliability block diagrams (DRBDs), are introduced to overcome the modeling limitations of traditional models. Recently, higher-order logic (HOL) formalizations of…

Logic in Computer Science · Computer Science 2019-10-25 Yassmeen Elderhalli , Osman Hasan , Sofiene Tahar

Efficient sampling from un-normalized target distributions is pivotal in scientific computing and machine learning. While neural samplers have demonstrated potential with a special emphasis on sampling efficiency, existing neural implicit…

Machine Learning · Computer Science 2024-11-05 Weijian Luo , Wei Deng