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The insulating mixed-valent Ir$^{+3.66}$ compound Ba$_4$NbIr$_3$O$_{12}$ hosts two holes per Ir$_3$O$_{12}$ trimer unit. We address the electronic structure via resonant inelastic x-ray scattering (RIXS) at the Ir $L_3$ edge and exact diagonalization. The holes occupy quasimolecular orbitals that are delocalized over a trimer. This gives rise to a rich intra-$t_{2g}$ excitation spectrum that extends from 0.5 eV to energies larger than 2 eV. Furthermore, it yields a strong modulation of the RIXS intensity as a function of the transferred momentum q. A clear fingerprint of the quasimolecular trimer character is the observation of two modulation periods, $2\pi/d$ and $2\pi/2d$, where d and 2d denote the intratrimer Ir-Ir distances. We discuss how the specific modulation reflects the character of the wavefunction of an excited state. Our quantitative analysis shows that spin-orbit coupling $\lambda$ of about 0.4 eV is decisive for the character of the electronic states, despite a large hopping $t_{a_{1g}}$ of about 0.8 eV. The ground state of a single trimer is described very well by both holes occupying the bonding j=1/2 orbital, forming a vanishing quasimolecular moment with J=0., Comment: 19 pages, 13 figures

Estimated brain age from magnetic resonance image (MRI) and its deviation from chronological age can provide early insights into potential neurodegenerative diseases, supporting early detection and implementation of prevention strategies. Diffusion MRI (dMRI), a widely used modality for brain age estimation, presents an opportunity to build an earlier biomarker for neurodegenerative disease prediction because it captures subtle microstructural changes that precede more perceptible macrostructural changes. However, the coexistence of macro- and micro-structural information in dMRI raises the question of whether current dMRI-based brain age estimation models are leveraging the intended microstructural information or if they inadvertently rely on the macrostructural information. To develop a microstructure-specific brain age, we propose a method for brain age identification from dMRI that minimizes the model's use of macrostructural information by non-rigidly registering all images to a standard template. Imaging data from 13,398 participants across 12 datasets were used for the training and evaluation. We compare our brain age models, trained with and without macrostructural information minimized, with an architecturally similar T1-weighted (T1w) MRI-based brain age model and two state-of-the-art T1w MRI-based brain age models that primarily use macrostructural information. We observe difference between our dMRI-based brain age and T1w MRI-based brain age across stages of neurodegeneration, with dMRI-based brain age being older than T1w MRI-based brain age in participants transitioning from cognitively normal (CN) to mild cognitive impairment (MCI), but younger in participants already diagnosed with Alzheimer's disease (AD). Approximately 4 years before MCI diagnosis, dMRI-based brain age yields better performance than T1w MRI-based brain ages in predicting transition from CN to MCI.

Refined canonical stable Grothendieck polynomials were introduced by Hwang, Jang, Kim, Song, and Song. There exist two combinatorial models for these polynomials: one using hook-valued tableaux and the other using pairs of a semistandard Young tableau and (what we call) an exquisite tableau. An uncrowding algorithm on hook-valued tableaux was introduced by Pan, Pappe, Poh, and Schilling. In this paper, we discover a novel connection between the two models via the uncrowding and Goulden--Greene's jeu de taquin algorithms, using a classical result of Benkart, Sottile, and Stroomer on tableau switching. This connection reveals a hidden symmetry of the uncrowding algorithm defined on hook-valued tableaux. As a corollary, we obtain another combinatorial model for the refined canonical stable Grothendieck polynomials in terms of biflagged tableaux, which naturally appear in the characterization of the image of the uncrowding map., Comment: 18 pages

Deep reinforcement learning has emerged as a powerful tool for obtaining high-performance policies. However, the safety of these policies has been a long-standing issue. One promising paradigm to guarantee safety is a shield, which shields a policy from making unsafe actions. However, computing a shield scales exponentially in the number of state variables. This is a particular concern in multi-agent systems with many agents. In this work, we propose a novel approach for multi-agent shielding. We address scalability by computing individual shields for each agent. The challenge is that typical safety specifications are global properties, but the shields of individual agents only ensure local properties. Our key to overcome this challenge is to apply assume-guarantee reasoning. Specifically, we present a sound proof rule that decomposes a (global, complex) safety specification into (local, simple) obligations for the shields of the individual agents. Moreover, we show that applying the shields during reinforcement learning significantly improves the quality of the policies obtained for a given training budget. We demonstrate the effectiveness and scalability of our multi-agent shielding framework in two case studies, reducing the computation time from hours to seconds and achieving fast learning convergence.

Heat transport in bulk materials is well described using the Debye theory of 3D vibrational modes (phonons) and the acoustic match model. However, in cryogenic nanodevices, phonon wavelengths exceed device dimensions, leading to confinement effects that standard models fail to address. With the growing application of low-temperature devices in communication, sensing, and quantum technologies, there is an urgent need for models that accurately describe heat transport under confinement. We introduce a computational approach to obtain phonon heat capacity and heat transport rates between solids in various confined geometries, that can be easily integrated into, e.g., the standard two-temperature model. Confinement significantly reduces heat capacity and may slow down heat transport. We have validated our model in experiments on strongly disordered NbTiN superconducting nanostructures, widely used in highly efficient single-photon detectors, and we argue that confinement is due to their polycrystalline granular structure. These findings point to potential advances in cryogenic device performance through tailored material and microstructure engineering., Comment: arXiv admin note: text overlap with arXiv:2308.12090

Purpose: Diffusion weighted MRI (dMRI) and its models of neural structure provide insight into human brain organization and variations in white matter. A recent study by McMaster, et al. showed that complex graph measures of the connectome, the graphical representation of a tractogram, vary with spatial sampling changes, but biases introduced by anisotropic voxels in the process have not been well characterized. This study uses microstructural measures (fractional anisotropy and mean diffusivity) and white matter bundle properties (bundle volume, length, and surface area) to further understand the effect of anisotropic voxels on microstructure and tractography. Methods: The statistical significance of the selected measures derived from dMRI data were assessed by comparing three white matter bundles at different spatial resolutions with 44 subjects from the Human Connectome Project Young Adult dataset scan/rescan data using the Wilcoxon Signed Rank test. The original isotropic resolution (1.25 mm isotropic) was explored with six anisotropic resolutions with 0.25 mm incremental steps in the z dimension. Then, all generated resolutions were upsampled to 1.25 mm isotropic and 1 mm isotropic. Results: There were statistically significant differences between at least one microstructural and one bundle measure at every resolution (p less than or equal to 0.05, corrected for multiple comparisons). Cohen's d coefficient evaluated the effect size of anisotropic voxels on microstructure and tractography. Conclusion: Fractional anisotropy and mean diffusivity cannot be recovered with basic up sampling from low quality data with gold standard data. However, the bundle measures from tractogram become more repeatable when voxels are resampled to 1 mm isotropic.

Proper quality control (QC) is time consuming when working with large-scale medical imaging datasets, yet necessary, as poor-quality data can lead to erroneous conclusions or poorly trained machine learning models. Most efforts to reduce data QC time rely on outlier detection, which cannot capture every instance of algorithm failure. Thus, there is a need to visually inspect every output of data processing pipelines in a scalable manner. We design a QC pipeline that allows for low time cost and effort across a team setting for a large database of diffusion weighted and structural magnetic resonance images. Our proposed method satisfies the following design criteria: 1.) a consistent way to perform and manage quality control across a team of researchers, 2.) quick visualization of preprocessed data that minimizes the effort and time spent on the QC process without compromising the condition or caliber of the QC, and 3.) a way to aggregate QC results across pipelines and datasets that can be easily shared. In addition to meeting these design criteria, we also provide information on what a successful output should be and common occurrences of algorithm failures for various processing pipelines. Our method reduces the time spent on QC by a factor of over 20 when compared to naively opening outputs in an image viewer and demonstrate how it can facilitate aggregation and sharing of QC results within a team. While researchers must spend time on robust visual QC of data, there are mechanisms by which the process can be streamlined and efficient., Comment: 22 pages, 12 figures, 1 table, 6 supplemental figures

An incomplete field-of-view (FOV) in diffusion magnetic resonance imaging (dMRI) can severely hinder the volumetric and bundle analyses of whole-brain white matter connectivity. Although existing works have investigated imputing the missing regions using deep generative models, it remains unclear how to specifically utilize additional information from paired multi-modality data and whether this can enhance the imputation quality and be useful for downstream tractography. To fill this gap, we propose a novel framework for imputing dMRI scans in the incomplete part of the FOV by integrating the learned diffusion features in the acquired part of the FOV to the complete brain anatomical structure. We hypothesize that by this design the proposed framework can enhance the imputation performance of the dMRI scans and therefore be useful for repairing whole-brain tractography in corrupted dMRI scans with incomplete FOV. We tested our framework on two cohorts from different sites with a total of 96 subjects and compared it with a baseline imputation method that treats the information from T1w and dMRI scans equally. The proposed framework achieved significant improvements in imputation performance, as demonstrated by angular correlation coefficient (p < 1E-5), and in downstream tractography accuracy, as demonstrated by Dice score (p < 0.01). Results suggest that the proposed framework improved imputation performance in dMRI scans by specifically utilizing additional information from paired multi-modality data, compared with the baseline method. The imputation achieved by the proposed framework enhances whole brain tractography, and therefore reduces the uncertainty when analyzing bundles associated with neurodegenerative., Comment: 20 pages; 8 figures

Artificial intelligence (AI) systems have substantially improved dermatologists' diagnostic accuracy for melanoma, with explainable AI (XAI) systems further enhancing clinicians' confidence and trust in AI-driven decisions. Despite these advancements, there remains a critical need for objective evaluation of how dermatologists engage with both AI and XAI tools. In this study, 76 dermatologists participated in a reader study, diagnosing 16 dermoscopic images of melanomas and nevi using an XAI system that provides detailed, domain-specific explanations. Eye-tracking technology was employed to assess their interactions. Diagnostic performance was compared with that of a standard AI system lacking explanatory features. Our findings reveal that XAI systems improved balanced diagnostic accuracy by 2.8 percentage points relative to standard AI. Moreover, diagnostic disagreements with AI/XAI systems and complex lesions were associated with elevated cognitive load, as evidenced by increased ocular fixations. These insights have significant implications for clinical practice, the design of AI tools for visual tasks, and the broader development of XAI in medical diagnostics.

Layered transition metal dichalcogenides (TMDs) stabilize in multiple structural forms with profoundly distinct and exotic electronic phases. Interfacing different layer types is a promising route to manipulate TMDs' properties, not only as a means to engineer quantum devices, but also as a route to explore fundamental physics in complex matter. Here we use angle-resolved photoemission (ARPES) to investigate a strong layering-dependent enhancement of superconductivity in TaS$_2$, in which the superconducting transition temperature, $T_c$, of its $2H$ structural phase is nearly tripled when insulating $1T$ layers are inserted into the system. The study is facilitated by a novel vanadium-intercalation approach to synthesizing various TaS$_2$ polytypes, which improves the quality of ARPES data while leaving key aspects of the electronic structure and properties intact. The spectra show the clear opening of the charge density wave gap in the pure $2H$ phase and its suppression when $1T$ layers are introduced to the system. Moreover, in the mixed-layer $4Hb$ system, we observe a strongly momentum-anisotropic increase in electron-phonon coupling near the Fermi level relative to the $2H$ phase. Both phenomena help to account for the increased $T_c$ in mixed $2H$/$1T$ layer structures.

While typical qualitative T1-weighted magnetic resonance images reflect scanner and protocol differences, quantitative T1 mapping aims to measure T1 independent of these effects. Changes in T1 in the brain reflect chemical and physical changes in brain tissue, such as the demyelination of axons in multiple sclerosis. Magnetization-prepared two rapid acquisition gradient echo (MP2RAGE) is an acquisition protocol that allows for efficient T1 mapping with a much lower scan time per slice compared to multi-TI inversion recovery (IR) protocols. We collect and register B1-corrected MP2RAGE acquisitions with an additional inversion time (MP3RAGE) alongside multi-TI selective inversion recovery acquisitions for four subjects and find a tissue-dependent bias between the derived T1 values. We train a patch-based ResNet-18 to calibrate the MP3RAGE T1 values to the multi-TI IR T1 values, incorporating the standard deviation of T1 calculated from a Monte Carlo simulation as an additional channel. Across four folds, the error between the MP2RAGE and T1 maps varies substantially (RMSE in white matter: 0.30 +/- 0.01 seconds, subcortical gray matter: 0.26 +/- 0.02 seconds, cortical gray matter: 0.36 +/- 0.02 seconds). Our network reduces the RMSE significantly (RMSE in white matter: 0.11 +/- 0.02 seconds, subcortical gray matter: 0.10 +/- 0.02 seconds, cortical gray matter: 0.17 +/- 0.03 seconds). Adding the standard deviation channel does not substantially change the RMSE. Using limited paired training data from both sequences, we can reduce the error between quantitative imaging methods and calibrate to one of the protocols with a neural network., Comment: 20 pages, 10 figures. Submitted to Magnetic Resonance Imaging

Decision trees, owing to their interpretability, are attractive as control policies for (dynamical) systems. Unfortunately, constructing, or synthesising, such policies is a challenging task. Previous approaches do so by imitating a neural-network policy, approximating a tabular policy obtained via formal synthesis, employing reinforcement learning, or modelling the problem as a mixed-integer linear program. However, these works may require access to a hard-to-obtain accurate policy or a formal model of the environment (within reach of formal synthesis), and may not provide guarantees on the quality or size of the final tree policy. In contrast, we present an approach to synthesise optimal decision-tree policies given a black-box environment and specification, and a discretisation of the tree predicates, where optimality is defined with respect to the number of steps to achieve the goal. Our approach is a specialised search algorithm which systematically explores the (exponentially large) space of decision trees under the given discretisation. The key component is a novel pruning mechanism that significantly reduces the search space. Our approach represents a conceptually novel way of synthesising small decision-tree policies with optimality guarantees even for black-box environments with black-box specifications., Comment: 8 pages main text incl. references, 1 page appendix

Curating, processing, and combining large-scale medical imaging datasets from national studies is a non-trivial task due to the intense computation and data throughput required, variability of acquired data, and associated financial overhead. Existing platforms or tools for large-scale data curation, processing, and storage have difficulty achieving a viable cost-to-scale ratio of computation speed for research purposes, either being too slow or too expensive. Additionally, management and consistency of processing large data in a team-driven manner is a non-trivial task. We design a BIDS-compliant method for an efficient and robust data processing pipeline of large-scale diffusion-weighted and T1-weighted MRI data compatible with low-cost, high-efficiency computing systems. Our method accomplishes automated querying of data available for processing and process running in a consistent and reproducible manner that has long-term stability, while using heterogenous low-cost computational resources and storage systems for efficient processing and data transfer. We demonstrate how our organizational structure permits efficiency in a semi-automated data processing pipeline and show how our method is comparable in processing time to cloud-based computation while being almost 20 times more cost-effective. Our design allows for fast data throughput speeds and low latency to reduce the time for data transfer between storage servers and computation servers, achieving an average of 0.60 Gb/s compared to 0.33 Gb/s for using cloud-based processing methods. The design of our workflow engine permits quick process running while maintaining flexibility to adapt to newly acquired data.

In specific motifs of three recurrently connected neurons with probabilistic response, the spontaneous information flux, defined as the mutual information between subsequent states, has been shown to increase by adding ongoing white noise of some optimal strength to each of the neurons \cite{krauss2019recurrence}. However, the precise conditions for and mechanisms of this phenomenon called 'recurrence resonance' (RR) remain largely unexplored. Using Boltzmann machines of different sizes and with various types of weight matrices, we show that RR can generally occur when a system has multiple dynamical attractors, but is trapped in one or a few of them. In probabilistic networks, the phenomenon is bound to a suitable observation time scale, as the system could autonomously access its entire attractor landscape even without the help of external noise, given enough time. Yet, even in large systems, where time scales for observing RR in the full network become too long, the resonance can still be detected in small subsets of neurons. Finally, we show that short noise pulses can be used to transfer recurrent neural networks, both probabilistic and deterministic, between their dynamical attractors. Our results are relevant to the fields of reservoir computing and neuroscience, where controlled noise may turn out a key factor for efficient information processing leading to more robust and adaptable systems.

This study investigates how BERT processes and represents Argument Structure Constructions (ASCs), extending previous LSTM analyses. Using a dataset of 2000 sentences across four ASC types (transitive, ditransitive, caused-motion, resultative), we analyzed BERT's token embeddings across 12 layers. Visualizations with MDS and t-SNE and clustering quantified by Generalized Discrimination Value (GDV) were used. Feedforward classifiers (probes) predicted construction categories from embeddings. CLS token embeddings clustered best in layers 2-4, decreased in intermediate layers, and slightly increased in final layers. DET and SUBJ embeddings showed consistent clustering in intermediate layers, VERB embeddings increased in clustering from layer 1 to 12, and OBJ embeddings peaked in layer 10. Probe accuracies indicated low construction information in layer 1, with over 90 percent accuracy from layer 2 onward, revealing latent construction information beyond GDV clustering. Fisher Discriminant Ratio (FDR) analysis of attention weights showed OBJ tokens were crucial for differentiating ASCs, followed by VERB and DET tokens. SUBJ, CLS, and SEP tokens had insignificant FDR scores. This study highlights BERT's layered processing of linguistic constructions and its differences from LSTMs. Future research will compare these findings with neuroimaging data to understand the neural correlates of ASC processing. This research underscores neural language models' potential to mirror linguistic processing in the human brain, offering insights into the computational and neural mechanisms underlying language understanding., Comment: arXiv admin note: text overlap with arXiv:2408.03062

This paper introduces MaskAnyone, a novel toolkit designed to navigate some privacy and ethical concerns of sharing audio-visual data in research. MaskAnyone offers a scalable, user-friendly solution for de-identifying individuals in video and audio content through face-swapping and voice alteration, supporting multi-person masking and real-time bulk processing. By integrating this tool within research practices, we aim to enhance data reproducibility and utility in social science research. Our approach draws on Design Science Research, proposing that MaskAnyone can facilitate safer data sharing and potentially reduce the storage of fully identifiable data. We discuss the development and capabilities of MaskAnyone, explore its integration into ethical research practices, and consider the broader implications of audio-visual data masking, including issues of consent and the risk of misuse. The paper concludes with a preliminary evaluation framework for assessing the effectiveness and ethical integration of masking tools in such research settings.

Understanding how language and linguistic constructions are processed in the brain is a fundamental question in cognitive computational neuroscience. In this study, we explore the representation and processing of Argument Structure Constructions (ASCs) in a recurrent neural language model. We trained a Long Short-Term Memory (LSTM) network on a custom-made dataset consisting of 2000 sentences, generated using GPT-4, representing four distinct ASCs: transitive, ditransitive, caused-motion, and resultative constructions. We analyzed the internal activations of the LSTM model's hidden layers using Multidimensional Scaling (MDS) and t-Distributed Stochastic Neighbor Embedding (t-SNE) to visualize the sentence representations. The Generalized Discrimination Value (GDV) was calculated to quantify the degree of clustering within these representations. Our results show that sentence representations form distinct clusters corresponding to the four ASCs across all hidden layers, with the most pronounced clustering observed in the last hidden layer before the output layer. This indicates that even a relatively simple, brain-constrained recurrent neural network can effectively differentiate between various construction types. These findings are consistent with previous studies demonstrating the emergence of word class and syntax rule representations in recurrent language models trained on next word prediction tasks. In future work, we aim to validate these results using larger language models and compare them with neuroimaging data obtained during continuous speech perception. This study highlights the potential of recurrent neural language models to mirror linguistic processing in the human brain, providing valuable insights into the computational and neural mechanisms underlying language understanding.

This study evaluates the performance of Large Language Models (LLMs) as an Artificial Intelligence-based tutor for a university course. In particular, different advanced techniques are utilized, such as prompt engineering, Retrieval-Augmented-Generation (RAG), and fine-tuning. We assessed the different models and applied techniques using common similarity metrics like BLEU-4, ROUGE, and BERTScore, complemented by a small human evaluation of helpfulness and trustworthiness. Our findings indicate that RAG combined with prompt engineering significantly enhances model responses and produces better factual answers. In the context of education, RAG appears as an ideal technique as it is based on enriching the input of the model with additional information and material which usually is already present for a university course. Fine-tuning, on the other hand, can produce quite small, still strong expert models, but poses the danger of overfitting. Our study further asks how we measure performance of LLMs and how well current measurements represent correctness or relevance? We find high correlation on similarity metrics and a bias of most of these metrics towards shorter responses. Overall, our research points to both the potential and challenges of integrating LLMs in educational settings, suggesting a need for balanced training approaches and advanced evaluation frameworks., Comment: The article is an extended version of a paper presented at the International Workshop on AI in Education and Educational Research (AIEER) at ECAI-2024 (27th European Conference on Artificial Intelligence)

To date, there has been no comprehensive study characterizing the effect of diffusion-weighted magnetic resonance imaging voxel resolution on the resulting connectome for high resolution subject data. Similarity in results improved with higher resolution, even after initial down-sampling. To ensure robust tractography and connectomes, resample data to 1 mm isotropic resolution.

We consider a $d$-dimensional stochastic differential equation (SDE) of the form $dU_t = b(U_t)d t + \sigma d Z_t$ with initial condition $U_0 = u\in \mathbb{R}^d$ and additive noise. Denote by $X_t^x$ the (unique) solution with initial value $X_0^x = x$, if the driving noise $Z_t$ is a $d$-dimensional rotationally symmetric $\alpha$-stable ($1<\alpha<2$) L\'evy process, and by $Y_t^y$ the (unique) solution with initial value $Y_0^y=y$, if the driving noise is a $d$-dimensional Brownian motion. We give precise estimates of the total variation distance $\|{\rm law} (X_{t}^x)-{\rm law} (Y_{t}^y)\|_{TV}$ for all $t>0$, and we show that the ergodic measures $\mu_\alpha$ and $\mu_2$ of $X_t^x$ and $Y_t^y$, respectively, satisfy $\|\mu_\alpha-\mu_2\|_{TV} \leq 2\wedge\left[\frac{Cd^{3/2}}{\alpha-1}(2-\alpha)\right]$. As an application, we consider the following $d$-dimensional Poisson PDE \begin{gather*} -(-\Delta)^{\alpha/2} f(x) + \langle b(x), \nabla f(x)\rangle = h(x)-\mu_\alpha(h), \end{gather*} where $h \in C_b(\mathbb{R}^d,\mathbb{R})$ and $1<\alpha\leq 2$. We show that this PDE admits a solution $f_\alpha$, which is continuous, but may have linear growth. For fixed $\alpha_0\in(1,2)$, we show that for any $\alpha_0\leq \alpha <2$ there is a constant $C(\alpha_0)$ such that \begin{gather*} \left|f_\alpha(x)-f_2(x)\right| \leq C(\alpha_0)(1+|x|)\|h\|_\infty d^{3/2}(2-\alpha)\log\frac{1}{2-\alpha} \quad\text{for all $x$}. \end{gather*}

Carbon black (CB)-elastomers can serve as low-cost, highly deformable sensor materials, but hardly any work exists on their structure-property relationships. We report on flow-induced anisotropy, considering CB-silicone films generated via doctor blade coating. Cured films showed slight electrical anisotropy, with conductivity parallel to the coating direction being lower than perpendicular to it. Furthermore, piezoresistive sensitivity was much larger for stretch perpendicular to the coating direction than for parallel stretch. Structural analysis for length scales up to the CB agglomerate level yielded only weak evidence of anisotropy. Based on this evidence and insight from CB network simulations, we hypothesize that shear flow during coating fragments the CB network and then induces a preferential aggregate alignment, as well as increased inter-particle distances, parallel to the coating direction. As a practical conclusion, already weak anisotropic structuration suffices to cause significant electric anisotropy.

Every realistic instance of a percolation problem is faced with some degree of polydispersity, e.g., the pore size distribution of an inhomogeneous medium, the size distribution of filler particles in composite materials, or the vertex degree of agents in a community network. Such polydispersity is a welcome, because simple to perform, generalization of many theoretical approaches deployed to predict percolation thresholds. These theoretical studies independently found very similar conceptual results for vastly different systems, namely, that the percolation threshold is insensitive to the particular distribution controlling the polydispersity and rather depends only on the first few moments of the distribution. In this article we explain this frequently observed pattern using branching processes. The key observation is that a reasonable degree of polydispersity does effectively not alter the structure of the network that forms at the percolation threshold. As a consequence, the critical parameters of the monodisperse system can be analytically continued to account for polydispersity., Comment: 11 pages, 10 figures

We consider the problem of synthesizing safety strategies for control systems, also known as shields. Since the state space is infinite, shields are typically computed over a finite-state abstraction, with the most common abstraction being a rectangular grid. However, for many systems, such a grid does not align well with the safety property or the system dynamics. That is why a coarse grid is rarely sufficient, but a fine grid is typically computationally infeasible to obtain. In this paper, we show that appropriate state-space transformations can still allow to use a coarse grid at almost no computational overhead. We demonstrate in three case studies that our transformation-based synthesis outperforms a standard synthesis by several orders of magnitude. In the first two case studies, we use domain knowledge to select a suitable transformation. In the third case study, we instead report on results in engineering a transformation without domain knowledge.

Validators in permissionless, large-scale blockchains (e.g., Ethereum) are typically payoff-maximizing, rational actors. Ethereum relies on in-protocol incentives, like rewards for validators delivering correct and timely votes, to induce honest behavior and secure the blockchain. However, external incentives, such as the block proposer's opportunity to capture maximal extractable value (MEV), may tempt validators to deviate from honest protocol participation. We show a series of commitment attacks on LMD GHOST, a core part of Ethereum's consensus mechanism. We demonstrate how a single adversarial block proposer can orchestrate long-range chain reorganizations by manipulating Ethereum's reward system for timely votes. These attacks disrupt the intended balance of power between proposers and voters: by leveraging credible threats, the adversarial proposer can coerce voters from previous slots into supporting blocks that conflict with the honest chain, enabling a chain reorganization at no cost to the adversary. In response, we introduce a novel reward mechanism that restores the voters' role as a check against proposer power. Our proposed mitigation is fairer and more decentralized -- not only in the context of these attacks -- but also practical for implementation in Ethereum.

The vast majority of materials science knowledge exists in unstructured natural language, yet structured data is crucial for innovative and systematic materials design. Traditionally, the field has relied on manual curation and partial automation for data extraction for specific use cases. The advent of large language models (LLMs) represents a significant shift, potentially enabling efficient extraction of structured, actionable data from unstructured text by non-experts. While applying LLMs to materials science data extraction presents unique challenges, domain knowledge offers opportunities to guide and validate LLM outputs. This review provides a comprehensive overview of LLM-based structured data extraction in materials science, synthesizing current knowledge and outlining future directions. We address the lack of standardized guidelines and present frameworks for leveraging the synergy between LLMs and materials science expertise. This work serves as a foundational resource for researchers aiming to harness LLMs for data-driven materials research. The insights presented here could significantly enhance how researchers across disciplines access and utilize scientific information, potentially accelerating the development of novel materials for critical societal needs.

Platforms such as robots, security cameras, drones and satellites are used in multi-view imaging for three-dimensional (3D) recovery by stereoscopy or tomography. Each camera in the setup has a field of view (FOV). Multi-view analysis requires overlap of the FOVs of all cameras, or a significant subset of them. However, the success of such methods is not guaranteed, because the FOVs may not sufficiently overlap. The reason is that pointing of a camera from a mount or platform has some randomness (noise), due to imprecise platform control, typical to mechanical systems, and particularly moving systems such as satellites. So, success is probabilistic. This paper creates a framework to analyze this aspect. This is critical for setting limitations on the capabilities of imaging systems, such as resolution (pixel footprint), FOV, the size of domains that can be captured, and efficiency. The framework uses the fact that imprecise pointing can be mitigated by self-calibration - provided that there is sufficient overlap between pairs of views and sufficient visual similarity of views. We show an example considering the design of a formation of nanosatellites that seek 3D reconstruction of clouds.

In the Meissner phase of a superconductor below its critical temperature, an external constant magnetic field is shielded by circulating persistent supercurrents with zero resistance that are formed by Cooper pairs. However, a thermodynamic change of state within this phase at any finite temperature and at finite speed, such as a cooling or a heating, inevitably generates normal currents of thermally excited unpaired charge carriers. These currents are induced by the time-dependent variations in the local magnetic-flux density associated with the imposed change of state. They may not only lead to certain deviations of the magnetic-field distribution from textbook Meissner profiles, but also cause dissipative Joule heating, which appears to be at odds with the expected reversibility in a truly thermodynamic superconducting state. We show that these normal currents also produce a magnetocaloric cooling, which in total instantaneously and precisely compensates for the dissipated heat, thus ensuring overall energy conservation and reversibility in terms of energy. However, the time-dependent Joule heating and magnetocaloric cooling processes are spatially distinct and therefore result in small temperature inhomogeneities that only fade away towards thermodynamic equilibrium after the thermodynamic change of state has halted.

This paper presents the concept of an ultra-stable, thermally independent precision voltage divider tailored for direct current (DC) voltages up to 60 kV. Key features of this voltage divider include minimal voltage dependence, excellent stability, and resistance to external temperature variations. The innovative approach involves its fabrication using 3D printing technology, allowing easy replication by project partners. This precision voltage divider leverages commercially available precision resistors, drawing upon successful outcomes from the FutureEnergy 19ENG02 and HVDC ENG07 Projects. In these experiments, which involve ion acceleration and laser probing of electronic transitions, voltage dividers are integrated into setups such as COALA (TU Darmstadt), BECOLA (Michigan State University), COLLAPS (CERN/ISOLDE), and ATLANTIS (Argonne National Laboratory). Monitoring the applied acceleration potential, these dividers allow one to consider and counteract long-term drifts and thereby improving measurement accuracy.

A control system consists of a plant component and a controller which periodically computes a control input for the plant. We consider systems where the controller is implemented by a feedforward neural network with ReLU activations. The reachability problem asks, given a set of initial states, whether a set of target states can be reached. We show that this problem is undecidable even for trivial plants and fixed-depth neural networks with three inputs and outputs. We also show that the problem becomes semi-decidable when the plant as well as the input and target sets are given by automata over infinite words.

We calculate thermodynamic and structural quantities of a fluid of hard spheres of diameter $\sigma$ in a quasi-one-dimensional pore with accessible pore width $W $ smaller than $\sigma$ by applying a perturbative method worked out earlier for a confined fluid in a slit pore [Phys. Rev. Lett. \textbf{109}, 240601 (2012)]. In a first step, we prove that the thermodynamic and a certain class of structural quantities of the hard-sphere fluid in the pore can be obtained from a purely one-dimensional fluid of rods of length $ \sigma$ with a central hard core of size $\sigma_W =\sqrt{\sigma^2 - W^2}$ and a soft part at both ends of length $(\sigma-\sigma_W)/2$. These rods interact via effective $k$-body potentials $v^{(k)}_\text{eff}$ ($k \geq 2$) . The two- and the three-body potential will be calculated explicitly. In a second step, the free energy of this effective one-dimensional fluid is calculated up to leading order in $ (W/\sigma)^2$. Explicit results for, e.g. the perpendicular pressure, surface tension, and the density profile as a function of density, temperature, and pore width are presented presented and partly compared with results from Monte-Carlo simulations and standard virial expansions. Despite the perturbative character of our approach it encompasses the singularity of the thermodynamic quantities at the jamming transition point., Comment: 20 pages, 8 figures

The Krohn-Rhodes Theorem proves that a finite semigroup divides a wreath product of groups and aperiodic semigroups. Krohn-Rhodes complexity equals the minimal number of groups that are needed. Determining an algorithm to compute complexity has been an open problem for more than 50 years. The main result of this paper proves that it is decidable whether a semigroup has complexity k for any k greater than or equal to 0. This builds on our previous work for complexity 1. In that paper we proved using profinite methods and results on free Burnside semigroups by McCammond and others that the lower bound from a 2012 paper by Henckell, Rhodes and Steinberg is precise for complexity 1. In this paper we define an improved version of the lower bound from the 2012 paper and prove that it is exact for arbitrary complexity.

This paper presents a comprehensive study and implementations onto FPGA device of an Expectation Propagation (EP)-based receiver for QPSK, 8-PSK, and 16-QAM. To the best of our knowledge, this is the first for this kind of receiver. The receiver implements a Frequency Domain (FD) Self-Iterated Linear Equalizer (SILE), where EP is used to approximate the true posterior distribution of the transmitted symbols with a simpler distribution. Analytical approximations for the EP feedback generation process and the three constellations are applied to lessen the complexity of the soft mapper/demapper architectures. The simulation results demonstrate that the fixed-point version performs comparably to the floating-point. Moreover, implementation results show the efficiency in terms of FPGA resource usage of the proposed architecture.

Cold atom interferometry (CAI)-based quantum accelerometers are very promising for future satellite gravity missions thanks to their strength in providing long-term stable and precise measurements of non-gravitational accelerations. However, their limitations due to the low measurement rate and the existence of ambiguities in the raw sensor measurements call for hybridization of the quantum accelerometer (Q-ACC) with a classical one (e.g., electrostatic) with higher bandwidth. While previous hybridization studies have so far considered simple noise models for the Q-ACC and neglected the impact of satellite rotation on the phase shift of the accelerometer, we perform here a more advanced hybridization simulation by implementing a comprehensive noise model for the satellite-based quantum accelerometers and considering the full impact of rotation, gravity gradient, and self-gravity on the instrument. We perform simulation studies for scenarios with different assumptions about quantum and classical sensors and satellite missions. The performance benefits of the hybrid solutions, taking the synergy of both classical and quantum accelerometers into account, will be quantified. We found that implementing a hybrid accelerometer onboard a future gravity mission improves the gravity solution by one to two orders in lower and higher degrees. In particular, the produced global gravity field maps show a drastic reduction in the instrumental contribution to the striping effect after introducing measurements from the hybrid accelerometers.

We study the lattice of submonoids of the uniform block permutation monoid containing the symmetric group (which is its group of units). We prove that this lattice is distributive under union and intersection by relating the submonoids containing the symmetric group to downsets in a new partial order on integer partitions. Furthermore, we show that the sizes of the $\mathscr{J}$-classes of the uniform block permutation monoid are sums of squares of dimensions of irreducible modules of the monoid algebra., Comment: 15 pages

Purpose: In diffusion MRI (dMRI), the volumetric and bundle analyses of whole-brain tissue microstructure and connectivity can be severely impeded by an incomplete field-of-view (FOV). This work aims to develop a method for imputing the missing slices directly from existing dMRI scans with an incomplete FOV. We hypothesize that the imputed image with complete FOV can improve the whole-brain tractography for corrupted data with incomplete FOV. Therefore, our approach provides a desirable alternative to discarding the valuable dMRI data, enabling subsequent tractography analyses that would otherwise be challenging or unattainable with corrupted data. Approach: We propose a framework based on a deep generative model that estimates the absent brain regions in dMRI scans with incomplete FOV. The model is capable of learning both the diffusion characteristics in diffusion-weighted images (DWI) and the anatomical features evident in the corresponding structural images for efficiently imputing missing slices of DWI outside of incomplete FOV. Results: For evaluating the imputed slices, on the WRAP dataset the proposed framework achieved PSNRb0=22.397, SSIMb0=0.905, PSNRb1300=22.479, SSIMb1300=0.893; on the NACC dataset it achieved PSNRb0=21.304, SSIMb0=0.892, PSNRb1300=21.599, SSIMb1300= 0.877. The proposed framework improved the tractography accuracy, as demonstrated by an increased average Dice score for 72 tracts (p < 0.001) on both the WRAP and NACC datasets. Conclusions: Results suggest that the proposed framework achieved sufficient imputation performance in dMRI data with incomplete FOV for improving whole-brain tractography, thereby repairing the corrupted data. Our approach achieved more accurate whole-brain tractography results with extended and complete FOV and reduced the uncertainty when analyzing bundles associated with Alzheimer's Disease., Comment: 20 pages, 11 figures

Developing reusable software for mobile robots is still challenging. Even more so for swarm robots, despite the desired simplicity of the robot controllers. Prototyping and experimenting are difficult due to the multi-robot setting and often require robot-robot communication. Also, the diversity of swarm robot hardware platforms increases the need for hardware-independent software concepts. The main advantages of the commonly used robot software architecture ROS 2 are modularity and platform independence. We propose a new ROS 2 package, ROS2swarm, for applications of swarm robotics that provides a library of ready-to-use swarm behavioral primitives. We show the successful application of our approach on three different platforms, the TurtleBot3 Burger, the TurtleBot3 Waffle Pi, and the Jackal UGV, and with a set of different behavioral primitives, such as aggregation, dispersion, and collective decision-making. The proposed approach is easy to maintain, extendable, and has good potential for simplifying swarm robotics experiments in future applications., Comment: published in 2022 International Conference on Robotics and Automation (ICRA)

The ability to transmit and receive complex information via language is unique to humans and is the basis of traditions, culture and versatile social interactions. Through the disruptive introduction of transformer based large language models (LLMs) humans are not the only entity to "understand" and produce language any more. In the present study, we have performed the first steps to use LLMs as a model to understand fundamental mechanisms of language processing in neural networks, in order to make predictions and generate hypotheses on how the human brain does language processing. Thus, we have used ChatGPT to generate seven different stylistic variations of ten different narratives (Aesop's fables). We used these stories as input for the open source LLM BERT and have analyzed the activation patterns of the hidden units of BERT using multi-dimensional scaling and cluster analysis. We found that the activation vectors of the hidden units cluster according to stylistic variations in earlier layers of BERT (1) than narrative content (4-5). Despite the fact that BERT consists of 12 identical building blocks that are stacked and trained on large text corpora, the different layers perform different tasks. This is a very useful model of the human brain, where self-similar structures, i.e. different areas of the cerebral cortex, can have different functions and are therefore well suited to processing language in a very efficient way. The proposed approach has the potential to open the black box of LLMs on the one hand, and might be a further step to unravel the neural processes underlying human language processing and cognition in general.

Lower limb amputations and neuromuscular impairments severely restrict mobility, necessitating advancements beyond conventional prosthetics. Motorized bionic limbs offer promise, but their utility depends on mimicking the evolving synergy of human movement in various settings. In this context, we present a novel model for bionic prostheses' application that leverages camera-based motion capture and wearable sensor data, to learn the synergistic coupling of the lower limbs during human locomotion, empowering it to infer the kinematic behavior of a missing lower limb across varied tasks, such as climbing inclines and stairs. We propose a model that can multitask, adapt continually, anticipate movements, and refine. The core of our method lies in an approach which we call -- multitask prospective rehearsal -- that anticipates and synthesizes future movements based on the previous prediction and employs a corrective mechanism for subsequent predictions. We design an evolving architecture that merges lightweight, task-specific modules on a shared backbone, ensuring both specificity and scalability. We empirically validate our model against various baselines using real-world human gait datasets, including experiments with transtibial amputees, which encompass a broad spectrum of locomotion tasks. The results show that our approach consistently outperforms baseline models, particularly under scenarios affected by distributional shifts, adversarial perturbations, and noise.

Recent advances in cold atom interferometry have cleared the path for space applications of quantum inertial sensors, whose level of stability is expected to increase dramatically with the longer interrogation times accessible in space. In this study, a comprehensive in-orbit model is developed for a Mach-Zehnder-type cold-atom accelerometer. Performance tests are realized under different assumptions, and the impact of various sources of errors on instrument stability is evaluated. Current and future advances for space-based atom interferometry are discussed, and their impact on the performance of quantum sensors on-board satellite gravity missions is investigated in three different scenarios: state-of-the-art scenario, near-future (between the next 5 and 10 years) and far-future scenarios (between the next 10 to 20 years). We show that one can achieve a sensitivity level close to 5E-10 with the current state-of-the-art technology. We also estimate that in the near and far-future, atom interferometry in space is expected to achieve sensitivity levels of 1E-11 and 1E-12, respectively. A roadmap for improvements in atom interferometry is provided that would maximize the performance of future CAI accelerometers, considering their technical capabilities. Finally, the possibility and challenges of having ultra-sensitive atom interferometry in space for future space missions are discussed., Comment: Priprint of the article submitted to the JASR, 17 Pages

We introduce the immersion poset $(\mathcal{P}(n), \leqslant_I)$ on partitions, defined by $\lambda \leqslant_I \mu$ if and only if $s_\mu(x_1, \ldots, x_N) - s_\lambda(x_1, \ldots, x_N)$ is monomial-positive. Relations in the immersion poset determine when irreducible polynomial representations of $GL_N(\mathbb{C})$ form an immersion pair, as defined by Prasad and Raghunathan (2022). We develop injections $\mathsf{SSYT}(\lambda, \nu) \hookrightarrow \mathsf{SSYT}(\mu, \nu)$ on semistandard Young tableaux given constraints on the shape of $\lambda$, and present results on immersion relations among hook and two column partitions. The standard immersion poset $(\mathcal{P}(n), \leqslant_{std})$ is a refinement of the immersion poset, defined by $\lambda \leqslant_{std} \mu$ if and only if $\lambda \leqslant_D \mu$ in dominance order and $f^\lambda \leqslant f^\mu$, where $f^\nu$ is the number of standard Young tableaux of shape $\nu$. We classify maximal elements of certain shapes in the standard immersion poset using the hook length formula. Finally, we prove Schur-positivity of power sum symmetric functions $p_{A_\mu}$ on conjectured lower intervals in the immersion poset, addressing questions posed by Sundaram (2018)., Comment: 34 pages

It is an important problem in algebraic combinatorics to deduce the Schur function expansion of a symmetric function whose expansion in terms of the fundamental quasisymmetric function is known. For example, formulas are known for the fundamental expansion of a Macdonald symmetric function and for the plethysm of two Schur functions, while the Schur expansions of these expressions are still elusive. Egge, Loehr and Warrington provided a method to obtain the Schur expansion from the fundamental expansion by replacing each quasisymmetric function by a Schur function (not necessarily indexed by a partition) and using straightening rules to obtain the Schur expansion. Here we provide a new method that only involves the coefficients of the quasisymmetric functions indexed by partitions and the quasi-Kostka matrix. As an application, we identify the lexicographically largest term in the Schur expansion of the plethysm of two Schur functions. We provide the Schur expansion of $s_w[s_h](x,y)$ for $w=2,3,4$ using novel symmetric chain decompositions of Young's lattice for partitions in a $w\times h$ box. For $w=4$, this is first known combinatorial expression for the coefficient of $s_{\lambda}$ in $s_{w}[s_{h}]$ for two-row partitions $\lambda$, and for $w=3$ the combinatorial expression is new., Comment: 27 pages; 5 figures

Large language models (LLMs) have gained widespread interest due to their ability to process human language and perform tasks on which they have not been explicitly trained. However, we possess only a limited systematic understanding of the chemical capabilities of LLMs, which would be required to improve models and mitigate potential harm. Here, we introduce "ChemBench," an automated framework for evaluating the chemical knowledge and reasoning abilities of state-of-the-art LLMs against the expertise of chemists. We curated more than 2,700 question-answer pairs, evaluated leading open- and closed-source LLMs, and found that the best models outperformed the best human chemists in our study on average. However, the models struggle with some basic tasks and provide overconfident predictions. These findings reveal LLMs' impressive chemical capabilities while emphasizing the need for further research to improve their safety and usefulness. They also suggest adapting chemistry education and show the value of benchmarking frameworks for evaluating LLMs in specific domains.

Diffusion MRI (dMRI) streamline tractography, the gold standard for in vivo estimation of brain white matter (WM) pathways, has long been considered indicative of macroscopic relationships with WM microstructure. However, recent advances in tractography demonstrated that convolutional recurrent neural networks (CoRNN) trained with a teacher-student framework have the ability to learn and propagate streamlines directly from T1 and anatomical contexts. Training for this network has previously relied on high-resolution dMRI. In this paper, we generalize the training mechanism to traditional clinical resolution data, which allows generalizability across sensitive and susceptible study populations. We train CoRNN on a small subset of the Baltimore Longitudinal Study of Aging (BLSA), which better resembles clinical protocols. Then, we define a metric, termed the epsilon ball seeding method, to compare T1 tractography and traditional diffusion tractography at the streamline level. Under this metric, T1 tractography generated by CoRNN reproduces diffusion tractography with approximately two millimeters of error.

Deep learning based approaches have been used to improve image quality in cone-beam computed tomography (CBCT), a medical imaging technique often used in applications such as image-guided radiation therapy, implant dentistry or orthopaedics. In particular, while deep learning methods have been applied to reduce various types of CBCT image artifacts arising from motion, metal objects, or low-dose acquisition, a comprehensive review summarizing the successes and shortcomings of these approaches, with a primary focus on the type of artifacts rather than the architecture of neural networks, is lacking in the literature. In this review, the data generation and simulation pipelines, and artifact reduction techniques are specifically investigated for each type of artifact. We provide an overview of deep learning techniques that have successfully been shown to reduce artifacts in 3D, as well as in time-resolved (4D) CBCT through the use of projection- and/or volume-domain optimizations, or by introducing neural networks directly within the CBCT reconstruction algorithms. Research gaps are identified to suggest avenues for future exploration. One of the key findings of this work is an observed trend towards the use of generative models including GANs and score-based or diffusion models, accompanied with the need for more diverse and open training datasets and simulations., Comment: 16 pages, 4 figures, 1 Table, published in IEEE Access Journal

This paper investigates the thermoelectric properties of solid polymer electrolytes (SPE) containing lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) and sodium bis(trifluoromethanesulfonyl)imide (NaTFSI) salts, along with carbon-based additives of various dimensionalities. Increasing salt concentration leads to higher Seebeck coefficients as a result of the increasing number of free charge carriers and additional, superimposed effects by ion-ion and ion-polymer interactions. NaTFSI-based electrolytes exhibit negative Seebeck coefficients (up to $S = -1.5\,\mathrm{mV\,K^{-1}}$), indicating dominant mobility of $\mathrm{TFSI^-}$ ions. Quasi-one-dimensional carbon nanotubes (CNTs) increase the Seebeck coefficient by a factor of 3. Planar, two-dimensional graphite flakes (GF) moderately enhance it, affecting $\mathrm{Na^+}$ and $\mathrm{TFSI^-}$ ion mobilities and electronic conductivity. Bulky, three-dimensional carbon black (CB) additives induce a unique behavior where the sign of the Seebeck coefficient changes with temperature, presumably due to interaction with $\mathrm{TFSI^-}$ ions within the CB structure. Changes in activation energy and Vogel temperature with salt concentration suggest structural and mechanical modifications in the polymer matrix. The choice of carbon-based additives and salt concentration significantly influences the thermoelectric properties of SPEs thermoelectric properties, providing insights into their potential for thermoelectric applications. Sodium-based electrolytes emerge as promising, sustainable alternatives to lithium-based systems, aligning with sustainable energy research demands.

It is the ultimate goal of this work to foster synergy between quantum chemistry and the flourishing field of quantum information theory. For this, we first translate quantum information concepts such as entanglement and correlation into the context of quantum chemical systems. In particular, we establish two conceptually distinct perspectives on `electron correlation' leading to a notion of orbital and particle correlation. We then demonstrate that particle correlation equals total orbital correlation minimized over all orbital bases. Accordingly, particle correlation resembles the minimal, thus intrinsic, complexity of many-electron wave functions while orbital correlation quantifies their complexity relative to a basis. We illustrate these concepts of intrinsic and extrinsic correlation complexity in molecular systems, which also manifests the crucial link between the two correlation pictures. Our results provide theoretical justification for the long-favored natural orbitals for simplifying electronic structures, and open new pathways for developing more efficient approaches towards the electron correlation problem.

This article presents a vision for the future of prosthetic devices, leveraging the advancements in large language models (LLMs) and Large Multimodal Models (LMMs) to revolutionize the interaction between humans and assistive technologies. Unlike traditional prostheses, which rely on limited and predefined commands, this approach aims to develop intelligent prostheses that understand and respond to users' needs through natural language and multimodal inputs. The realization of this vision involves developing a control system capable of understanding and translating a wide array of natural language and multimodal inputs into actionable commands for prosthetic devices. This includes the creation of models that can extract and interpret features from both textual and multimodal data, ensuring devices not only follow user commands but also respond intelligently to the environment and user intent, thus marking a significant leap forward in prosthetic technology.