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Machine learning (ML) systems are increasingly deployed in high-stakes domains where reliability is paramount. This thesis investigates how uncertainty estimation can enhance the safety and trustworthiness of ML, focusing on selective…

Machine Learning · Computer Science 2025-09-09 Stephan Rabanser

Machine learning (ML) provides access to fast and accurate quantum chemistry (QC) calculations for various properties of interest such as excitation energies. It is often the case that high accuracy in prediction using an ML model, demands…

Chemical Physics · Physics 2024-03-13 Vivin Vinod , Ulrich Kleinekathöfer , Peter Zaspel

Since the depletion of fossil fuels, the world has started to rely heavily on renewable sources of energy. With every passing year, our dependency on the renewable sources of energy is increasing exponentially. As a result, complex and…

Machine Learning · Computer Science 2021-04-27 Yasir Saleem Afridi , Kashif Ahmad , Laiq Hassan

In this paper, a data-driven diagnostic and prognostic approach based on machine learning is proposed to detect laser failure modes and to predict the remaining useful life (RUL) of a laser during its operation. We present an architecture…

Signal Processing · Electrical Eng. & Systems 2022-03-24 Khouloud Abdelli , Helmut Griesser , Stephan Pachnicke

Depth position highly affects lens distortion, especially in close-range photography, which limits the measurement accuracy of existing stereo vision systems. Moreover, traditional depth-dependent distortion models and their calibration…

Computer Vision and Pattern Recognition · Computer Science 2024-05-02 Xin Ma , Puchen Zhu , Xiao Li , Xiaoyin Zheng , Jianshu Zhou , Xuchen Wang , Kwok Wai Samuel Au

The problem of beam alignment and tracking in high mobility scenarios such as high-speed railway (HSR) becomes extremely challenging, since large overhead cost and significant time delay are introduced for fast time-varying channel…

Information Theory · Computer Science 2022-07-01 Fan Meng , Shengheng Liu , Yongming Huang , Zhaohua Lu

Signal integrity (SI) analysis in printed circuit board (PCB) interconnects faces increasing complexity due to diverse integrated circuit (IC) buffer technologies, varying operating conditions, and manufacturing tolerances. Existing machine…

Signal Processing · Electrical Eng. & Systems 2026-05-19 Julian Withöft , Werner John , Emre Ecik , Ralf Brüning , Jürgen Götze

Modern spacecraft are increasingly relying on machine learning (ML). However, physical equipment in space is subject to various natural hazards, such as radiation, which may inhibit the correct operation of computing devices. Despite plenty…

Machine Learning · Computer Science 2024-05-31 Kevin Lange , Federico Fontana , Francesco Rossi , Mattia Varile , Giovanni Apruzzese

The prediction of glass forming ability (GFA) and various properties in bulk metallic glasses (BMGs) pose a challenge due to the unique disordered atomic structure in this type of materials. Machine learning shows the potential ability to…

Materials Science · Physics 2024-03-22 Xuhe Gong , Jiazi Bi , Xiaobin Liu , Ran Li , Ruijuan Xiao , Tao Zhang , Hong Li

Accurate prediction of nuclear magnetic resonance (NMR) shielding with machine learning (ML) models remains a central challenge for data-driven spectroscopy. We present atomic variants of the Coulomb matrix (aCM) and bag-of-bonds (aBoB)…

Chemical Physics · Physics 2025-12-12 Surajit Das , Raghunathan Ramakrishnan

Microfluidic devices offer numerous advantages in medical applications, including the capture of single cells in microwell-based platforms for genomic analysis. As the cost of sequencing decreases, the demand for high-throughput single-cell…

Computational Engineering, Finance, and Science · Computer Science 2024-09-13 Xueying Zhao , Yan Chen , Yuefu Jiang , Amie Radenbaugh , Jamie Moskwa , Devon Jensen

We investigate a bias-corrected machine learning (ML) strategy for estimating traces of the inverse Dirac operator, $\text{Tr}\, M^{-n}$ ($n=1,2,3,4$), motivated by the need for higher-order cumulants of the chiral condensate near the…

High Energy Physics - Lattice · Physics 2026-02-26 Benjamin J. Choi , Hiroshi Ohno , Akio Tomiya

We present a physically motivated strategy for the construction of training sets for transferable machine learning interatomic potentials. It is based on a systematic exploration of all possible space groups in random crystal structures,…

Materials Science · Physics 2023-03-29 Marvin Poul , Liam Huber , Erik Bitzek , Jörg Neugebauer

Increased demand for high-performance permanent magnets in the electric vehicle and wind turbine industries has prompted the search for cost-effective alternatives.Discovering new magnetic materials with the desired intrinsic and extrinsic…

Materials Science · Physics 2024-07-26 Churna Bhandari , Gavin N. Nop , Jonathan D. H. Smith , Durga Paudyal

This paper presents a deep reinforcement learning (DRL) algorithm for orientation estimation using inertial sensors combined with magnetometer. The Lyapunov method in control theory is employed to prove the convergence of orientation…

Robotics · Computer Science 2021-06-11 Liang Hu , Yujie Tang , Zhipeng Zhou , Wei Pan

Progress in machine learning (ML) stems from a combination of data availability, computational resources, and an appropriate encoding of inductive biases. Useful biases often exploit symmetries in the prediction problem, such as…

Machine Learning · Computer Science 2021-12-08 Ferran Alet , Dylan Doblar , Allan Zhou , Joshua Tenenbaum , Kenji Kawaguchi , Chelsea Finn

Machine learning (ML) force fields are one of the most common applications of ML methods in the field of physical and chemical science. In the optimal case, they are able to reach accuracy close to the first principles methods with…

Computational Physics · Physics 2022-10-14 Antti Pihlajamäki , Sami Malola , Tommi Kärkkäinen , Hannu Häkkinen

Topological defects play a key role in the structures and dynamics of liquid crystals (LCs) and other ordered systems. There is a recent interest in studying defects in different biological systems with distinct textures. However, a robust…

Soft Condensed Matter · Physics 2025-01-20 Haijie Ren , Weiqiang Wang , Wentao Tang , Rui Zhang

In this work we present a practical algorithm for calibrating a magnetometer for the presence of magnetic disturbances and for magnetometer sensor errors. To allow for combining the magnetometer measurements with inertial measurements for…

Systems and Control · Computer Science 2016-07-15 Manon Kok , Thomas B. Schön

The predictive accuracy of Machine Learning (ML) models of molecular properties depends on the choice of the molecular representation. Based on the postulates of quantum mechanics, we introduce a hierarchy of representations which meet…

Chemical Physics · Physics 2016-11-23 Bing Huang , O. Anatole von Lilienfeld
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