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In future wireless systems of beyond 5G and 6G, addressing diverse applications with varying quality requirements is essential. Open Radio Access Network (O-RAN) architectures offer the potential for dynamic resource adaptation based on traffic demands. However, achieving real-time resource orchestration remains a challenge. Simultaneously, Digital Twin (DT) technology holds promise for testing and analysing complex systems, offering a unique platform for addressing dynamic operation and automation in O-RAN architectures. Yet, developing DTs for complex 5G/6G networks poses challenges, including data exchanges, ML model training data availability, network dynamics, processing power limitations, interdisciplinary collaboration needs, and a lack of standardized methodologies. This paper provides an overview of Open RAN architecture, trend and challenges, proposing the DT concepts for O-RAN with solution examples showcasing its integration into the framework., Comment: IEEE Communications Magazine 2024

The differences in H2O2 production between conventional (CONV) and ultra-high dose rate (UHDR) irradiations in water radiolysis are still not fully understood. The lower levels of this radiolytic species, as a critical end product of water radiolysis, are particularly relevant for investigating the connection between the high-density energy deposition during short-duration physical events (ionizations or excitations) and biological responses of the FLASH effect. In this study, we developed a new Geant4-DNA chemistry model to simulate radiolysis considering the time structure of the irradiation pulse at different absorbed doses to liquid water of 0.01, 0.1, 1, and 2 Gy under 1 MeV electron irradiation. The model allows the description of the beam's temporal structure, including the pulse duration, the pulse repetition frequency, and the pulse amplitude for the different beam irradiation conditions through a wide dose rate range, from 0.01 Gy/s up to about 105 Gy/s, at various oxygen concentrations. The preliminary results indicate a correlation between the temporal structure of the pulses and a significant reduction in the production of reactive oxygen species (ROS) at different dose rates., Comment: 27 pages, 14 figures including 3 figures in appendix

In developing medical interventions using untethered milli- and microrobots, ensuring safety and effectiveness relies on robust methods for detection, real-time tracking, and precise localization within the body. However, the inherent non-transparency of the human body poses a significant obstacle, limiting robot detection primarily to specialized imaging systems such as X-ray fluoroscopy, which often lack crucial anatomical details. Consequently, the robot operator (human or machine) would encounter severe challenges in accurately determining the location of the robot and steering its motion. This study explores the feasibility of circumventing this challenge by creating a simulation environment that contains the precise digital replica (virtual twin) of a model microrobot operational workspace. Synchronizing coordinate systems between the virtual and real worlds and continuously integrating microrobot position data from the image stream into the virtual twin allows the microrobot operator to control navigation in the virtual world. We validate this concept by demonstrating the tracking and steering of a mobile magnetic robot in confined phantoms with high temporal resolution (< 100 ms, with an average of ~20 ms) visual feedback. Additionally, our object detection-based localization approach offers the potential to reduce overall patient exposure to X-ray doses during continuous microrobot tracking without compromising tracking accuracy. Ultimately, we address a critical gap in developing image-guided remote interventions with untethered medical microrobots, particularly for near-future applications in animal models and human patients.

This paper proposes a novel framework for audio deepfake detection with two main objectives: i) attaining the highest possible accuracy on available fake data, and ii) effectively performing continuous learning on new fake data in a few-shot learning manner. Specifically, we conduct a large audio deepfake collection using various deep audio generation methods. The data is further enhanced with additional augmentation methods to increase variations amidst compressions, far-field recordings, noise, and other distortions. We then adopt the Audio Spectrogram Transformer for the audio deepfake detection model. Accordingly, the proposed method achieves promising performance on various benchmark datasets. Furthermore, we present a continuous learning plugin module to update the trained model most effectively with the fewest possible labeled data points of the new fake type. The proposed method outperforms the conventional direct fine-tuning approach with much fewer labeled data points., Comment: Submitted to INTERSPEECH 2024

Cardiovascular disease is a major global health concern, contributing significantly to global mortality. Accurately segmenting cardiac medical imaging data is crucial for reducing fatality rates associated with these conditions. However, current state-of-the-art (SOTA) neural networks, including CNN-based and Transformer-based approaches, face challenges in capturing both inter-slice connections and intra-slice details, especially in datasets featuring intricate, long-range details along the z-axis like coronary arteries. Existing methods also struggle with differentiating non-cardiac components from the myocardium, resulting in segmentation inaccuracies and the "spraying" phenomenon. To address these issues, we introduce RotCAtt-TransUNet++, a novel architecture designed for robust segmentation of intricate cardiac structures. Our approach enhances global context modeling through multiscale feature aggregation and nested skip connections in the encoder. Transformer layers facilitate capturing intra-slice interactions, while a rotatory attention mechanism handles inter-slice connectivity. A channel-wise cross-attention gate integrates multiscale information and decoder features, effectively bridging semantic gaps. Experimental results across multiple datasets demonstrate superior performance over current methods, achieving near-perfect annotation of coronary arteries and myocardium. Ablation studies confirm that our rotatory attention mechanism significantly improves segmentation accuracy by transforming embedded vectorized patches in semantic dimensional space., Comment: 6 pages, 5 figures

This letter addresses a multivariate optimization problem for linear movable antenna arrays (MAAs). Particularly, the position and beamforming vectors of the under-investigated MAA are optimized simultaneously to maximize the minimum beamforming gain across several intended directions, while ensuring interference levels at various unintended directions remain below specified thresholds. To this end, a swarm-intelligence-based firefly algorithm (FA) is introduced to acquire an effective solution to the optimization problem. Simulation results reveal the superior performance of the proposed FA approach compared to the state-of-the-art approach employing alternating optimization and successive convex approximation. This is attributed to the FA's effectiveness in handling non-convex multivariate and multimodal optimization problems without resorting approximations.

The fraction of low-mass galaxies hosting an intermediate-mass black hole (IMBH, with masses $M_{\rm BH} \approx 10^2-10^5$ M$_\odot$), is sensitive to how black hole seeds formed in the early Universe but is observationally still unconstrained. In this paper, we assemble a sample of dwarf galaxies within 10 Mpc hosting bright nuclear star clusters (NSCs) that could host IMBHs. For a subset of them, we use their observed surface brightness from {\it Hubble Space Telescope} (\hst) images, an assumed synthetic spectrum of their stellar population, Jeans Anisotropic Model (JAM) of the stellar dynamics, and the {\tt HSIM} simulator software to create mock observations with the High Angular Resolution Monolithic Optical and Near-infrared Integral (HARMONI) field spectrograph for the Extremely Large Telescope (ELT). We analyze the simulated data cube like real data, using JAM to infer the IMBH mass and its error in a Bayesian framework. Our simulations show that the ELT/HARMONI instrument can clearly detect the existence of IMBH demographics in NSCs down to a mass of about 0.5\% of the NSC., Comment: 33 pages, 19 figures, 9 tables, submitted to MNRAS

As the role of knowledge-based systems in IoT keeps growing, ensuring resource efficiency of RDF stores becomes critical. However, up until now benchmarks of RDF stores were most often conducted with only one dataset, and the differences between the datasets were not explored in detail. In this paper, our objective is to close this research gap by experimentally evaluating the load times of eight diverse RDF datasets from the RiverBench benchmark suite. In the experiments, we use five different RDF store implementations and several resource-constrained hardware platforms. To analyze the results, we introduce the notion of relative loading speed (RLS), allowing us to observe that the loading speed can differ between datasets by as much as a factor of 9.01. This serves as clear evidence that ``not all RDF is created equal'' and stresses the importance of using multiple benchmark datasets in evaluations. We outline the possible reasons for this drastic difference, which should be further investigated in future work. To this end, we published the data, code, and the results of our experiments.

Building upon our previous contributions, this paper introduces Arena 3.0, an extension of Arena-Bench, Arena 1.0, and Arena 2.0. Arena 3.0 is a comprehensive software stack containing multiple modules and simulation environments focusing on the development, simulation, and benchmarking of social navigation approaches in collaborative environments. We significantly enhance the realism of human behavior simulation by incorporating a diverse array of new social force models and interaction patterns, encompassing both human-human and human-robot dynamics. The platform provides a comprehensive set of new task modes, designed for extensive benchmarking and testing and is capable of generating realistic and human-centric environments dynamically, catering to a broad spectrum of social navigation scenarios. In addition, the platform's functionalities have been abstracted across three widely used simulators, each tailored for specific training and testing purposes. The platform's efficacy has been validated through an extensive benchmark and user evaluations of the platform by a global community of researchers and students, which noted the substantial improvement compared to previous versions and expressed interests to utilize the platform for future research and development. Arena 3.0 is openly available at https://github.com/Arena-Rosnav., Comment: 11 pages, 6 figures

The generation of ligands that both are tailored to a given protein pocket and exhibit a range of desired chemical properties is a major challenge in structure-based drug design. Here, we propose an in-silico approach for the $\textit{de novo}$ generation of 3D ligand structures using the equivariant diffusion model PILOT, combining pocket conditioning with a large-scale pre-training and property guidance. Its multi-objective trajectory-based importance sampling strategy is designed to direct the model towards molecules that not only exhibit desired characteristics such as increased binding affinity for a given protein pocket but also maintains high synthetic accessibility. This ensures the practicality of sampled molecules, thus maximizing their potential for the drug discovery pipeline. PILOT significantly outperforms existing methods across various metrics on the common benchmark dataset CrossDocked2020. Moreover, we employ PILOT to generate novel ligands for unseen protein pockets from the Kinodata-3D dataset, which encompasses a substantial portion of the human kinome. The generated structures exhibit predicted $IC_{50}$ values indicative of potent biological activity, which highlights the potential of PILOT as a powerful tool for structure-based drug design.

Unsupervised Domain Adaptation (UDA) has shown significant advancements in object detection under well-lit conditions; however, its performance degrades notably in low-visibility scenarios, especially at night, posing challenges not only for its adaptability in low signal-to-noise ratio (SNR) conditions but also for the reliability and efficiency of automated vehicles. To address this problem, we propose a \textbf{Co}operative \textbf{S}tudents (\textbf{CoS}) framework that innovatively employs global-local transformations (GLT) and a proxy-based target consistency (PTC) mechanism to capture the spatial consistency in day- and night-time scenarios effectively, and thus bridge the significant domain shift across contexts. Building upon this, we further devise an adaptive IoU-informed thresholding (AIT) module to gradually avoid overlooking potential true positives and enrich the latent information in the target domain. Comprehensive experiments show that CoS essentially enhanced UDA performance in low-visibility conditions and surpasses current state-of-the-art techniques, achieving an increase in mAP of 3.0\%, 1.9\%, and 2.5\% on BDD100K, SHIFT, and ACDC datasets, respectively. Code is available at https://github.com/jichengyuan/Cooperitive_Students., Comment: Code is available at https://github.com/jichengyuan/Cooperitive_Students

This paper explores the use of large language models (LLMs) to score and explain short-answer assessments in K-12 science. While existing methods can score more structured math and computer science assessments, they often do not provide explanations for the scores. Our study focuses on employing GPT-4 for automated assessment in middle school Earth Science, combining few-shot and active learning with chain-of-thought reasoning. Using a human-in-the-loop approach, we successfully score and provide meaningful explanations for formative assessment responses. A systematic analysis of our method's pros and cons sheds light on the potential for human-in-the-loop techniques to enhance automated grading for open-ended science assessments., Comment: In press at EAAI-24: The 14th Symposium on Educational Advances in Artificial Intelligence

We give a model of how to infer natural language rules by doing experiments. The model integrates Large Language Models (LLMs) with Monte Carlo algorithms for probabilistic inference, interleaving online belief updates with experiment design under information-theoretic criteria. We conduct a human-model comparison on a Zendo-style task, finding that a critical ingredient for modeling the human data is to assume that humans also consider fuzzy, probabilistic rules, in addition to assuming that humans perform approximately-Bayesian belief updates. We also compare with recent algorithms for using LLMs to generate and revise hypotheses, finding that our online inference method yields higher accuracy at recovering the true underlying rule, and provides better support for designing optimal experiments.

How do we infer a 3D scene from a single image in the presence of corruptions like rain, snow or fog? Straightforward domain randomization relies on knowing the family of corruptions ahead of time. Here, we propose a Bayesian approach-dubbed robust inverse graphics (RIG)-that relies on a strong scene prior and an uninformative uniform corruption prior, making it applicable to a wide range of corruptions. Given a single image, RIG performs posterior inference jointly over the scene and the corruption. We demonstrate this idea by training a neural radiance field (NeRF) scene prior and using a secondary NeRF to represent the corruptions over which we place an uninformative prior. RIG, trained only on clean data, outperforms depth estimators and alternative NeRF approaches that perform point estimation instead of full inference. The results hold for a number of scene prior architectures based on normalizing flows and diffusion models. For the latter, we develop reconstruction-guidance with auxiliary latents (ReGAL)-a diffusion conditioning algorithm that is applicable in the presence of auxiliary latent variables such as the corruption. RIG demonstrates how scene priors can be used beyond generation tasks., Comment: ICML submission. Reworked main body, new appendix figures

Objective: Function is increasingly recognized as an important indicator of whole-person health. This study evaluates the ability of publicly available large language models (LLMs) to accurately identify the presence of functioning information from clinical notes. We explore various strategies to improve the performance on this task. Materials and Methods: We collect a balanced binary classification dataset of 1000 sentences from the Mobility NER dataset, which was curated from n2c2 clinical notes. For evaluation, we construct zero-shot and few-shot prompts to query the LLMs whether a given sentence contains mobility functioning information. Two sampling techniques, random sampling and k-nearest neighbor (kNN)-based sampling, are used to select the few-shot examples. Furthermore, we apply a parameter-efficient prompt-based fine-tuning method to the LLMs and evaluate their performance under various training settings. Results: Flan-T5-xxl outperforms all other models in both zero-shot and few-shot settings, achieving a F1 score of 0.865 with a single demonstrative example selected by kNN sampling. In prompt-based fine-tuning experiments, this foundation model also demonstrates superior performance across all low-resource settings, particularly achieving an impressive F1 score of 0.922 using the full training dataset. The smaller model, Flan-T5-xl, requires fine-tuning with only 2.3M additional parameters to achieve comparable performance to the fully fine-tuned Gatortron-base model, both surpassing 0.9 F1 score. Conclusion: Open-source instruction-tuned LLMs demonstrate impressive in-context learning capability in the mobility functioning classification task. The performance of these models can be further improved by continuing fine-tuning on a task-specific dataset.

Large language models (LLMs) solve problems more accurately and interpretably when instructed to work out the answer step by step using a ``chain-of-thought'' (CoT) prompt. One can also improve LLMs' performance on a specific task by supervised fine-tuning, i.e., by using gradient ascent on some tunable parameters to maximize the average log-likelihood of correct answers from a labeled training set. Naively combining CoT with supervised tuning requires supervision not just of the correct answers, but also of detailed rationales that lead to those answers; these rationales are expensive to produce by hand. Instead, we propose a fine-tuning strategy that tries to maximize the \emph{marginal} log-likelihood of generating a correct answer using CoT prompting, approximately averaging over all possible rationales. The core challenge is sampling from the posterior over rationales conditioned on the correct answer; we address it using a simple Markov-chain Monte Carlo (MCMC) expectation-maximization (EM) algorithm inspired by the self-taught reasoner (STaR), memoized wake-sleep, Markovian score climbing, and persistent contrastive divergence. This algorithm also admits a novel control-variate technique that drives the variance of our gradient estimates to zero as the model improves. Applying our technique to GSM8K and the tasks in BIG-Bench Hard, we find that this MCMC-EM fine-tuning technique typically improves the model's accuracy on held-out examples more than STaR or prompt-tuning with or without CoT., Comment: 23 pages, 37th Conference on Neural Information Processing Systems (NeurIPS 2023)

This paper proposes a generalized Firefly Algorithm (FA) to solve an optimization framework having objective function and constraints as multivariate functions of independent optimization variables. Four representative examples of how the proposed generalized FA can be adopted to solve downlink beamforming problems are shown for a classic transmit beamforming, cognitive beamforming, reconfigurable-intelligent-surfaces-aided (RIS-aided) transmit beamforming, and RIS-aided wireless power transfer (WPT). Complexity analyzes indicate that in large-antenna regimes the proposed FA approaches require less computational complexity than their corresponding interior point methods (IPMs) do, yet demand a higher complexity than the iterative and the successive convex approximation (SCA) approaches do. Simulation results reveal that the proposed FA attains the same global optimal solution as that of the IPM for an optimization problem in cognitive beamforming. On the other hand, the proposed FA approaches outperform the iterative, IPM and SCA in terms of obtaining better solution for optimization problems, respectively, for a classic transmit beamforming, RIS-aided transmit beamforming and RIS-aided WPT.

Deep generative diffusion models are a promising avenue for 3D de novo molecular design in materials science and drug discovery. However, their utility is still limited by suboptimal performance on large molecular structures and limited training data. To address this gap, we explore the design space of E(3)-equivariant diffusion models, focusing on previously unexplored areas. Our extensive comparative analysis evaluates the interplay between continuous and discrete state spaces. From this investigation, we present the EQGAT-diff model, which consistently outperforms established models for the QM9 and GEOM-Drugs datasets. Significantly, EQGAT-diff takes continuous atom positions, while chemical elements and bond types are categorical and uses time-dependent loss weighting, substantially increasing training convergence, the quality of generated samples, and inference time. We also showcase that including chemically motivated additional features like hybridization states in the diffusion process enhances the validity of generated molecules. To further strengthen the applicability of diffusion models to limited training data, we investigate the transferability of EQGAT-diff trained on the large PubChem3D dataset with implicit hydrogen atoms to target different data distributions. Fine-tuning EQGAT-diff for just a few iterations shows an efficient distribution shift, further improving performance throughout data sets. Finally, we test our model on the Crossdocked data set for structure-based de novo ligand generation, underlining the importance of our findings showing state-of-the-art performance on Vina docking scores.

The availability of vast amounts of visual data with heterogeneous features is a key factor for developing, testing, and benchmarking of new computer vision (CV) algorithms and architectures. Most visual datasets are created and curated for specific tasks or with limited image data distribution for very specific situations, and there is no unified approach to manage and access them across diverse sources, tasks, and taxonomies. This not only creates unnecessary overheads when building robust visual recognition systems, but also introduces biases into learning systems and limits the capabilities of data-centric AI. To address these problems, we propose the Vision Knowledge Graph (VisionKG), a novel resource that interlinks, organizes and manages visual datasets via knowledge graphs and Semantic Web technologies. It can serve as a unified framework facilitating simple access and querying of state-of-the-art visual datasets, regardless of their heterogeneous formats and taxonomies. One of the key differences between our approach and existing methods is that ours is knowledge-based rather than metadatabased. It enhances the enrichment of the semantics at both image and instance levels and offers various data retrieval and exploratory services via SPARQL. VisionKG currently contains 519 million RDF triples that describe approximately 40 million entities, and are accessible at https://vision.semkg.org and through APIs. With the integration of 30 datasets and four popular CV tasks, we demonstrate its usefulness across various scenarios when working with CV pipelines., Comment: Accepted at ESWC 2024

This paper studies the problem of which sequences of non-negative integers arise as the functions $\operatorname{reg} I^{n-1}/I^n$, $\operatorname{reg} R/I^n$, $\operatorname{reg} I^n$ for an ideal $I$ generated by forms of degree $d$ in a standard graded algebra $R$. These functions are asymptotically linear with slope $d$. If $\dim R/I = 0$, we give a complete characterization of all numerical functions which arise as the functions $\operatorname{reg} I^{n-1}/I^n$, $\operatorname{reg} R/I^n$ and show that $\operatorname{reg} I^n$ can be any numerical function $f(n) \ge dn$ that weakly decreases until it becomes a linear function with slope $d$. The latter result gives a negative answer to a question of Eisenbud and Ulrich. If $\dim R/I \ge 1$, we show that $\operatorname{reg} I^{n-1}/I^n$ can be any numerical asymptotically linear function $f(n) \ge dn-1$ with slope $d$ and $\operatorname{reg} R/I^n$ can be any numerical asymptotically linear function $f(n) \ge dn-1$ with slope $d$ that is weakly increasing. Inspired of a recent work of Ein, Ha and Lazarsfeld on non-singular complex projective schemes, we also prove that the function of the saturation degree of $I^n$ is asymptotically linear for an arbitrary graded ideal $I$ and study the behavior of this function., Comment: 24 pages

The Semantic Web technologies have been used in the Internet of Things (IoT) to facilitate data interoperability and address data heterogeneity issues. The Resource Description Framework (RDF) model is employed in the integration of IoT data, with RDF engines serving as gateways for semantic integration. However, storing and querying RDF data obtained from distributed sources across a dynamic network of edge devices presents a challenging task. The distributed nature of the edge shares similarities with Peer-to-Peer (P2P) systems. These similarities include attributes like node heterogeneity, limited availability, and resources. The nodes primarily undertake tasks related to data storage and processing. Therefore, the P2P models appear to present an attractive approach for constructing distributed RDF stores. Based on P-Grid, a data indexing mechanism for load balancing and range query processing in P2P systems, this paper proposes a design for storing and sharing RDF data on P2P networks of low-cost edge devices. Our design aims to integrate both P-Grid and an edge-based RDF storage solution, RDF4Led for building an P2P RDF engine. This integration can maintain RDF data access and query processing while scaling with increasing data and network size. We demonstrated the scaling behavior of our implementation on a P2P network, involving up to 16 nodes of Raspberry Pi 4 devices., Comment: Accepted to IoT Conference 2023

This position paper presents ThothSP, a Semantic Programming framework with the aim of lowering the coding effort in building smart applications on the Device-Edge-Cloud continuum by leveraging semantic knowledge. It introduces a novel neural-symbolic stream fusion mechanism, which enables the specification of data fusion pipelines via declarative rules, with degrees of learnable probabilistic weights. Moreover, it includes an adaptive federator that allows the Thoth>runtime to be distributed across multiple compute nodes in a network, and to coordinate their resources to collaboratively process tasks by delegating partial workloads to their peers. To demonstrate ThothSP's capability, we report a case study on a distributed camera network to show ThothSP's behaviour against a traditional edge-cloud setup., Comment: Accepted to CEC Workshop 2023. arXiv admin note: text overlap with arXiv:2202.13958

Multi-agent interactions, such as communication, teaching, and bluffing, often rely on higher-order social inference, i.e., understanding how others infer oneself. Such intricate reasoning can be effectively modeled through nested multi-agent reasoning. Nonetheless, the computational complexity escalates exponentially with each level of reasoning, posing a significant challenge. However, humans effortlessly perform complex social inferences as part of their daily lives. To bridge the gap between human-like inference capabilities and computational limitations, we propose a novel approach: leveraging neural networks to amortize high-order social inference, thereby expediting nested multi-agent reasoning. We evaluate our method in two challenging multi-agent interaction domains. The experimental results demonstrate that our method is computationally efficient while exhibiting minimal degradation in accuracy., Comment: 8 pages, 10 figures

This paper proposes an elegant optimization framework consisting of a mix of linear-matrix-inequality and second-order-cone constraints. The proposed framework generalizes the semidefinite relaxation (SDR) enabled solution to the typical transmit beamforming problems presented in the form of quadratically constrained quadratic programs (QCQPs) in the literature. It is proved that the optimization problems subsumed under the framework always admit a rank-one optimal solution when they are feasible and their optimal solutions are not trivial. This finding indicates that the relaxation is tight as the optimal solution of the original beamforming QCQP can be straightforwardly obtained from that of the SDR counterpart without any loss of optimality. Four representative examples of transmit beamforming, i.e., transmit beamforming with perfect channel state information (CSI), transmit beamforming with imperfect CSI, chance-constraint approach for imperfect CSI, and reconfigurable-intelligent-surface (RIS) aided beamforming, are shown to demonstrate how the proposed optimization framework can be realized in deriving the SDR counterparts for different beamforming designs.

In video streaming over HTTP, the bitrate adaptation selects the quality of video chunks depending on the current network condition. Some previous works have applied deep reinforcement learning (DRL) algorithms to determine the chunk's bitrate from the observed states to maximize the quality-of-experience (QoE). However, to build an intelligent model that can predict in various environments, such as 3G, 4G, Wifi, \textit{etc.}, the states observed from these environments must be sent to a server for training centrally. In this work, we integrate federated learning (FL) to DRL-based rate adaptation to train a model appropriate for different environments. The clients in the proposed framework train their model locally and only update the weights to the server. The simulations show that our federated DRL-based rate adaptations, called FDRLABR with different DRL algorithms, such as deep Q-learning, advantage actor-critic, and proximal policy optimization, yield better performance than the traditional bitrate adaptation methods in various environments., Comment: 13 pages, 1 column

Localized basis plays an important role in comprehending the magnetic dynamics in molecular spins from a physics perspective. Nonetheless, the uniqueness and rigor of its determination have received limited attention. In this study, we propose a new determination of the localized basis applicable to both non-Kramers and Kramers molecular spin systems, leveraging the time-reversal symmetry of the spin Hamiltonian and the molecular spin's main magnetic axis. By introducing this, we establish a distinct and practical means of determining the localized basis, enabling the association of a molecular spin wave function with either an "up" or "down" magnetic moment orientation in molecular spins. This finding facilitates a comprehensive interpretation of magnetic dynamics and simplifies the construction of theoretical models for materials analysis., Comment: 8 pages, 3 figures

An innovative microscopic model with a minimal number of parameters: tunneling splitting gap, external field sweeping velocity, and decoherence rate is used to describe dynamics of the dissipative Landau-Zener transition in the presence of the decoherence. In limiting cases, the derived equation of motion gives rise to the well-known Landau-Zener and Kayanuma formula. In a general case, the description demonstrates a non-monotonic flipping probability with respect to the sweeping velocity, which is also found in some other models. This non-monotony can be explained by considering the competition and timescale of the quantum tunneling, crossing period, and decoherence process. The simplicity and robustness of the theory offer a practical and novel description of the Landau-Zener transition. In addition, it promises an alternative method to the electron paramagnetic resonance in measuring the effective decoherence rate of relevant quantum systems., Comment: 8 pages, 2 figures

We examine the coherence/incoherence transition temperature of a generic molecular spin. Our results demonstrates that a molecular spin with a high coherence/incoherence transition temperature should possess a low spin number and low axiality, or high spin number and high axiality. Interestingly, the latter is better protected from the magnetic noises than the former and thus be the best candidate for a robust electron-based molecular spin qubit/qudit. The transition temperature can be further optimized if a large non-axial component of the spin Hamiltonian exists., Comment: 8 pages, 6 figures

We examine the quantum tunneling of magnetization in molecular spin in weak interaction with a bath subject to Redfield master equation. By designing a microscopic model for a multilevel spin system using only a generic Hamiltonian and applying stationary approximation for excited doublets/singlets, we derive a key equation of motion for the quantum tunneling of magnetization process which is applicable in the whole temperature domain. From this equation, we find that in general three tunneling rates are needed to accurately describe the quantum tunneling process. More importantly, behavior of the quantum tunneling in the intermediate temperature domain where there exists a transition between incoherent and coherent quantum tunneling is also unraveled for the first time. Limiting cases at low and high temperature and/or low magnetic field are also worked out where some popular well-known results are reproduced. Last but not least, a new interpretation of the quantum tunneling of magnetization is proposed where we reveal the similarity between this relaxation process with a driven damped harmonic oscillator., Comment: 11 pages, 5 figures

We derive a simple system of equations to describe the magnetization relaxation of a molecular spin in weak interaction with a thermal bath for the whole temperature domain. Using this for the intermediate temperature domain where the transition from coherent to incoherent relaxation occurs, we find that the slowest relaxation mode shows a first-order phase transition. Associated with this transition, an unusual non-monotonic temperature-dependence of the relaxation rate of this mode is also demonstrated. Contrary to the popular belief, this non-monotony gives rise to a peculiar but observable behavior where increasing temperature will not only result in a smaller rate of the slowest relaxation mode but also may lead to a slower decaying of the magnetization after some relaxing time. Additionally, it is also shown that magnetization relaxation in this intermediate temperature domain can only be accurately described by a bi- or tri-exponential form. The physical reason underlying these features can be attributed to the role of the quantum tunneling effect and different but comparative relaxation modes. A simple experiment to confirm our findings on the first-order phase transition and the non-monotony of the relaxation rate is accordingly proposed., Comment: 7 pages, 5 figures