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Kolmogorov-Arnold Neural Network for Identification of Functional Groups from Ftir Spectra

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SSRN

SSRN 2024年

作者： Urbańczyk, Tomasz Bozek, Jakub Mirczak, Szymon Koperski, Jaroslaw Krośnicki, Marek Smoluchowski Institute of Physics Faculty of Physics Astronomy and Applied Computer Science Jagiellonian University Lojasiewicza 11 Kraków30-348 Poland Institute of Theoretical Physics and Astrophysics Faculty of Mathematics Physics and Informatics University of Gdansk Wita Stwosza 57 Gdańsk80-308 Poland

New architecture of a deep neural network for identification of functional groups of molecules based on FTIR spectra is presented. The architecture employs the innovative Kolmogorov-Arnold layers. Instead of a single weight, each input in neurons belonging to these layers, possesses an independent learnable activation function. The article analyses the quality of the neural network prediction for convolutional network containing Kolmogorow-Arnold layers in comparison with a classic convolutional neural network for 22 functional groups. The obtained results are compared with the results available from other studies. © 2024, The Authors. All rights reserved.

关键词： Convolutional neural networks

Magnetotransport and Spin-Relaxation Signatures of the Radial Rashba and Dresselhaus Spin-Orbit Coupling in Proximitized Graphene

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Physical Review Letters 2024年第21期133卷 216201-216201页

作者： Wun-Hao Kang (康文豪) Michael Barth Andreas Costa Aitor Garcia-Ruiz Alina Mreńca-Kolasińska Ming-Hao Liu (劉明豪) Denis Kochan Department of Physics National Cheng Kung University Tainan 70101 Taiwan Center for Quantum Frontiers of Research and Technology (QFort) National Cheng Kung University Tainan 70101 Taiwan Institute for Theoretical Physics University of Regensburg 93040 Regensburg Germany National Graphene Institute University of Manchester M13 9PL Manchester United Kingdom AGH University Faculty of Physics and Applied Computer Science 30-059 Kraków Poland Institute of Physics Slovak Academy of Sciences 84511 Bratislava Slovakia

Graphene-based van der Waals heterostructures take advantage of tailoring spin-orbit coupling (SOC) in the graphene layer by the proximity effect. At long wavelength—saddled by the electronic states near the Dirac points—the proximitized features can be effectively modeled by the Hamiltonian involving novel SOC terms and allow for an admixture of the tangential and radial spin-textures—by the so-called Rashba angle θR. Taking such effective models we perform realistic large-scale magnetotransport calculations—transverse magnetic focusing and Dyakonov-Perel spin relaxation—and show that there are unique qualitative and quantitative features allowing for an unbiased experimental disentanglement of the conventional Rashba SOC from its novel radial counterpart, called here the radial Rashba SOC. Along with that, we propose a scheme for a direct estimation of the Rashba angle by exploring the magneto response symmetries when swapping an in-plane magnetic field. To complete the story, we analyze the magnetotransport and spin-relaxation signatures in the presence of an emergent Dresselhaus SOC and also provide some generic ramifications about possible scenarios of the radial superconducting diode effect.

关键词： Rashba coupling Spin dynamics Spin-orbit coupling Spintronics Superconductivity Graphene

Discovery of the high thermoelectric performance in low-cost Cu8SiSxSe6-x argyrodites

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arXiv 2023年

作者： Parashchuk, Taras Cherniushok, Oleksandr Cardoso-Gil, Raul Tobola, Janusz Grin, Yuri Wojciechowski, Krzysztof T. Thermoelectric Research Laboratory Department of Inorganic Chemistry Faculty of Materials Science and Ceramics AGH University of Science and Technology Mickiewicza Ave. 30 Krakow30-059 Poland Max-Planck-Institut für Chemische Physik fester Stoffe Nöthnitzer Str. 40 Dresden01187 Germany Faculty of Physics and Applied Computer Science AGH University of Science and Technology Krakow30-059 Poland

Cu-based argyrodites have gained much attention as a new class of thermoelectric materials for energy harvesting. However, the phase transition occurring in these materials and low energy conversion performance limited their broad application in thermoelectric converters. In this work, we disclose a newly discovered highly efficient Cu8SiSxSe6-x argyrodite with stabilized high-symmetry cubic phase at above 282 K opening the practical potential of this material for the mid-temperature region applications. The temperature range broadening of the high-symmetry phase existence was possible due to the successful substitution of Se with S in Cu8SiSxSe6-x, which enhances the configurational entropy. The developed argyrodites show excellent thermoelectric performance thanks to the increased density of states effective mass and ultralow lattice thermal conductivity. Further tuning of the carrier concentration through the Cu-deviation improves the thermoelectric performance significantly. The dimensionless thermoelectric figure of merit ZT and estimated energy conversion efficiency η for Cu7.95SiS3Se3 achieve outstanding values of the 1.45 and 13 %, respectively, offering this argyrodite as a low-cost and Te-free alternative for the thermoelectric energy conversion applications. Copyright © 2023, The Authors. All rights reserved.

关键词： Crystal structure

Competing charge density wave phases in YNiC2

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Physical Review B 2025年第19期111卷 195101-195101页

作者： Marta Roman Simone Di Cataldo Berthold Stöger Lisa Reisinger Emilie Morineau Kamil K. Kolincio Herwig Michor Institute of Solid State Physics TU Wien Wiedner Hauptstrasse 8-10 A-1040 Wien Austria Institute of Physics and Applied Computer Science Faculty of Applied Physics and Mathematics Gdańsk University of Technology Narutowicza 11/12 80-233 Gdańsk Poland Dipartimento di Fisica Sapienza University of Rome Piazzale Aldo Moro 5 00185 Rome Italy X-Ray Center TU Wien Getreidemarkt 9 A-1060 Wien Austria Faculty of Applied Physics and Mathematics Gdańsk University of Technology Narutowicza 11/12 80-233 Gdańsk Poland

Charge density wave (CDW) orders in YNiC2 are studied by means of combined experimental and computational techniques. On the experimental side, single crystals grown by the floating-zone method were examined by means of x-ray diffraction, as well as transport and thermal techniques. Density functional theory (DFT) calculations founded on the experimentally determined parent and CDW-modified crystal structures provide details of electronic and phononic structures as well as electron-phonon coupling and resolve changes inflicted upon entering the different CDW phases. Thereby, contrasting effects of subsequently emerging CDW states characterized by incommensurate q1ic and commensurate q2c modulation vectors are revealed. The former state, on-setting below T1ic≃305K, weakly modifies the electronic structure by opening an almost isotropic gap on a minor part of the Fermi surface (FS). The latter phase, which takes over below T2c≃272K has a more pronounced impact on physical properties via a decomposition of larger parts of the FS. These dissimilar behaviors are directly reflected in the electronic transport anisotropy, which is significantly weakened in the q2c-type CDW state. As revealed by our DFT studies, CDW phases are very close in energy and their origin is directly related to the anisotropy of electron-phonon coupling, which is linked to a specific orbital character of related FS sheets. Specific heat and thermal expansion studies reveal a nearly reversible first-order phase transition at around T2c≃272K, where both CDW phases coexist within a T interval of about 10 K.

关键词： Charge density waves

Thermal Recall: Memory-Assisted Markovian Thermal Processes

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PRX Quantum 2023年第4期4卷 040304-040304页

作者： Jakub Czartowski A. de Oliveira Junior Kamil Korzekwa Doctoral School of Exact and Natural Sciences Jagiellonian University Kraków 30-348 Poland Faculty of Physics Astronomy and Applied Computer Science Jagiellonian University Kraków 30-348 Poland

We develop a resource-theoretic framework that allows one to bridge the gap between two approaches to quantum thermodynamics based on Markovian thermal processes (which model memoryless dynamics) and thermal operations (which model arbitrarily non-Markovian dynamics). Our approach is built on the notion of memory-assisted Markovian thermal processes, where memoryless thermodynamic processes are promoted to non-Markovianity by explicitly modeling ancillary memory systems initialized in thermal equilibrium states. Within this setting, we propose a family of protocols composed of sequences of elementary two-level thermalizations that approximate all transitions between energy-incoherent states accessible via thermal operations. We prove that, as the size of the memory increases, these approximations become arbitrarily good for all transitions in the infinite temperature limit, and for a subset of transitions in the finite temperature regime. Furthermore, we present solid numerical evidence for the convergence of our protocol to any transition at finite temperatures. We also explain how our framework can be used to quantify the role played by memory effects in thermodynamic protocols such as work extraction. Finally, our results show that elementary control over two energy levels at a given time is sufficient to generate all energy-incoherent transitions accessible via thermal operations if one allows for ancillary thermal systems.

关键词： Open quantum systems Quantum thermodynamics Resource theories Quantum master equation

Cross-system biological image quality enhancement based on the generative adversarial network as a foundation for establishing a multi-institute microscopy cooperative network

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arXiv 2024年

作者： Panek, Dominik Rząca, Carina Szczypior, Maksymilian Sorysz, Joanna Misztal, Krzysztof Baster, Zbigniew Rajfur, Zenon Doctoral School of Exact and Natural Sciences Jagiellonian University ul. Lojasiewicza 11 Kraków30-348 Poland Department of Molecular and Interfacial Biophysics Faculty of Physics Astronomy and Applied Computer Science Jagiellonian University ul. Lojasiewicza 11 Kraków30‑348 Poland Undergraduate Program in Biophysics Faculty of Physics Astronomy and Applied Computer Science Jagiellonian University ul. Lojasiewicza 11 Kraków30‑348 Poland Undergraduate program in Biomedical Engineering Faculty of Electrical Engineering Automatics Computer Science and Biomedical Engineering AGH University of Science and Technology Al. A. Mickiewicza 30 Building B-1 Kraków30-059 Poland Division of Computational Mathematics Faculty of Mathematics and Computer Science Jagiellonian University 6 Lojasiewicza St. Kraków Poland

High-quality fluorescence imaging of biological systems is limited by processes like photobleaching and phototoxicity, and also in many cases, by limited access to the latest generations of microscopes. Moreover, low temporal resolution can lead to a motion blur effect in living systems. Our work presents a deep learning (DL) generative-adversarial approach to the problem of obtaining high-quality (HQ) images based on their low-quality (LQ) equivalents. We propose a generative-adversarial network (GAN) for contrast transfer between two different separate microscopy systems: a confocal microscope (producing HQ images) and a wide-field fluorescence microscope (producing LQ images). Our model proves that such transfer is possible, allowing us to receive HQ-generated images characterized by low mean squared error (MSE) values, high structural similarity index (SSIM), and high peak signal-to-noise ratio (PSNR) values. For our best model in the case of comparing HQ-generated images and HQ-ground truth images, the median values of the metrics are 6·10-4, 0.9413, and 31.87, for MSE, SSIM, and PSNR, respectively. In contrast, in the case of comparison between LQ and HQ ground truth median values of the metrics are equal to 0.0071, 0.8304, and 21.48 for MSE, SSIM, and PSNR respectively. Therefore, we observe a significant increase ranging from 14% to 49% for SSIM and PSNR respectively. These results, together with other single-system cross-modality studies, provide proof of concept for further implementation of a cross-system biological image quality enhancement. © 2024, CC BY-SA.

关键词： Fluorescence imaging

Scalar-assisted magnetogenesis during the radiation-dominated epoch

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arXiv 2025年

作者： Ganz, Alexander Lin, Chunshan Zhu, Mian College of Physics Sichuan University Chengdu610065 China Institute for Theoretical Physics Leibniz University Hannover Appelstraße 2 Hannover30167 Germany Faculty of Physics Astronomy and Applied Computer Science Jagiellonian University Krakow30-348 Poland

We propose a novel mechanism to generate primordial magnetic fields (PMFs) strong enough to explain the observed cosmic magnetic fields. We employ a scalar field charged under U(1) gauge symmetry with a non-trivial VEV to provide an effective mass term to the EM field and thus break its conformal invariance. The primordial magnetogenesis takes place in the radiation dominated (RD) epoch, after the electroweak symmetry breaking (EWSB) phase. As a result, our mechanism is naturally free from the overproduction of electric fields due to high conductivity in the RD epoch, and the baryon isocurvature problem which takes place only if magneto-genesis happens before the ESWB phase. In addition, we find that a significant amount of PMFs can be generated when the scalar field experiences a tachyonic phase. In this case, the scalar field is light and weakly coupled and has negligible energy density compared to the cold dark matter, hence the strong coupling problem and the back-reaction problem are also absent. Therefore, our model is free from the above-mentioned problems that frequently appear in other primordial magneto-genesis scenarios. © 2025, CC BY.

关键词： Magnetic fields

Rényi Entropy of Zeta-Urns

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arXiv 2023年

作者： Bialas, Piotr Burda, Zdzislaw Johnston, Desmond A. Institute of Applied Computer Science Jagiellonian University ul. Lojasiewicza 11 Kraków30-348 Poland AGH University of Krakow Faculty of Physics and Applied Computer Science al. Mickiewicza 30 Kraków30-059 Poland School of Mathematical and Computer Sciences Heriot-Watt University Riccarton EdinburghEH14 4AS United Kingdom

We calculate analytically the Rényi entropy for the zeta-urn model with a Gibbs measure definition of the micro-state probabilities. This allows us to obtain the singularities in the Rényi entropy from those of the thermodynamic potential, which is directly related to the free energy density of the model. We enumerate the various possible behaviours of the Rényi entropy and its singularities, which depend on both the value of the power law in the zeta-urn and the order of the Rényi entropy under consideration. © 2023, CC BY.

关键词： Free energy

Developing tumor microenvironment in rotating human melanoma cell cultures: study of novel preclinical model

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Research Square

Research Square 2024年

作者： Wawrowicz, Kamil Durak-Kozica, Martyna Wierzbicki, Mateusz Stępień, Ewa L. Department of Medical Physics M. Smoluchowski Institute of Physics Faculty of Physics Astronomy and Applied Computer Science Jagiellonian University Kraków Poland Department of Nanobiotechnology Institute of Biology Warsaw University of Life Sciences Warsaw Poland

More than 97% of anticancer drugs under investigation fail in vitro evaluation, while only 0.4% of drug candidates that pass this stage proceed to the clinical trials. The differences between cell morphology and physiology observed in vitro and in vivo make the selection of a drug candidate problematic: traditional in vitro cultures do not reflect tissue-like conditions. Here we aimed for developing and characterizing human melanoma tumorspheres cultured in rotating bioreactors as an alternative for in vitro modeling. Tumorspheres were characterized by in-depth confocal imaging and image cytometry, followed by quantitative analysis that was used for whole tumorspheres characterization. Cell viability and changes in proteins expression were investigated in single-cell analysis through the spectral flow cytometry followed by STRING interaction networks assessment. The tumorspheres showed the ability to grow for at least one month to reach millimeter sizes. In this way, it was possible to improve the morphology of tumorspheres and to observe changes in tumor microenvironment (TME) and the expression of key proteins. The advantage of the described models is the creation of perspectives for further development of maintaining cellular models that are hybrid systems combining the features of spheroids and organoids for preclinical and translational research. © 2024, CC BY.

关键词： Cell culture