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In aims to uncover insights into medical decision-making embedded within observational data from clinical settings, we present a novel application of Inverse Reinforcement Learning (IRL) that identifies suboptimal clinician actions based on the actions of their peers. This approach centers two stages of IRL with an intermediate step to prune trajectories displaying behavior that deviates significantly from the consensus. This enables us to effectively identify clinical priorities and values from ICU data containing both optimal and suboptimal clinician decisions. We observe that the benefits of removing suboptimal actions vary by disease and differentially impact certain demographic groups., Comment: 13 pages, 4 figures

We present the mission concept "Mission to Analyze the UltraViolet universE" (MAUVE), a wide-field spectrometer and imager conceived during the inaugural NASA Astrophysics Mission Design School. MAUVE responds to the 2023 Announcement of Opportunity for Probe-class missions, with a budget cap of \$1 billion, and would hypothetically launch in 2031. However, the formulation of MAUVE was an educational exercise and the mission is not being developed further. The Principal Investigator-led science of MAUVE aligns with the priorities outlined in the 2020 Astrophysics Decadal Survey, enabling new characterizations of exoplanet atmospheres, the early-time light curves of some of the universe's most explosive transients, and the poorly-understood extragalactic background light. Because the Principal Investigator science occupies 30% of the observing time available during the mission's 5 yr lifespan, we provide an observing plan that would allow for 70% of the observing time to be used for General Observer programs, with community-solicited proposals. The onboard detector (THISTLE) claims significant heritage from the Space Telescope Imaging Spectrograph on Hubble, but extends its wavelength range down to the extreme UV. We note that MAUVE would be the first satellite in decades with the ability to access this regime of the electromagnetic spectrum. MAUVE has a field of view of 900" x 900" a photometric sensitivity extending to $m_{UV}\leq 24$, and a resolving power of $R\sim1000$. This paper provides full science and mission traceability matrices for this concept, and also outlines cost and scheduling timelines aimed at enabling a within-budget mission and an on-time launch., Comment: 21 pages, 15 figures. Published by the Publications of the Astronomical Society of the Pacific

We present a scalable Bayesian framework for the analysis of confocal fluorescence spectroscopy data, addressing key limitations in traditional fluorescence correlation spectroscopy methods. Our framework captures molecular motion, microscope optics, and photon detection with high fidelity, enabling statistical inference of molecule trajectories from raw photon count data, introducing a superresolution parameter which further enhances trajectory estimation beyond the native time resolution of data acquisition. To handle the high dimensionality of the arising posterior distribution, we develop a family of Hamiltonian Monte Carlo (HMC) algorithms that leverages the unique characteristics inherent to spectroscopy data analysis. Here, due to the highly-coupled correlation structure of the target posterior distribution, HMC requires the numerical solution of a stiff ordinary differential equation containing a two-scale discrete Laplacian. By considering the spectral properties of this operator, we produce a CFL-type integrator stability condition for the standard St\"ormer-Verlet integrator used in HMC. To circumvent this instability we introduce a semi-implicit (IMEX) method which treats the stiff and non-stiff parts differently, while leveraging the sparse structure of the discrete Laplacian for computational efficiency. Detailed numerical experiments demonstrate that this method improves upon fully explicit approaches, allowing larger HMC step sizes and maintaining second-order accuracy in position and energy. Our framework provides a foundation for extensions to more complex models such as surface constrained molecular motion or motion with multiple diffusion modes.

The Gromov-Wasserstein (GW) distances define a family of metrics, based on ideas from optimal transport, which enable comparisons between probability measures defined on distinct metric spaces. They are particularly useful in areas such as network analysis and geometry processing, as computation of a GW distance involves solving for registration between the objects which minimizes geometric distortion. Although GW distances have proven useful for various applications in the recent machine learning literature, it has been observed that they are inherently sensitive to outlier noise and cannot accommodate partial matching. This has been addressed by various constructions building on the GW framework; in this article, we focus specifically on a natural relaxation of the GW optimization problem, introduced by Chapel et al., which is aimed at addressing exactly these shortcomings. Our goal is to understand the theoretical properties of this relaxed optimization problem, from the viewpoint of metric geometry. While the relaxed problem fails to induce a metric, we derive precise characterizations of how it fails the axioms of non-degeneracy and triangle inequality. These observations lead us to define a novel family of distances, whose construction is inspired by the Prokhorov and Ky Fan distances, as well as by the recent work of Raghvendra et al.\ on robust versions of classical Wasserstein distance. We show that our new distances define true metrics, that they induce the same topology as the GW distances, and that they enjoy additional robustness to perturbations. These results provide a mathematically rigorous basis for using our robust partial GW distances in applications where outliers and partial matching are concerns.

Modelling the large deformation of hyperelastic solids under plane stress conditions for arbitrary compressible and nearly incompressible material models is challenging. This is in contrast to the case of full incompressibility where the out-of-plane deformation can be entirely characterised by the in-plane components. A rigorous general procedure for the incorporation of the plane stress condition for the compressible case (including the nearly incompressible case) is provided here, accompanied by a robust and open source finite element code. An isochoric/volumetric decomposition is adopted for nearly incompressible materials yielding a robust single-field finite element formulation. The nonlinear equation for the out-of-plane component of the deformation gradient is solved using a Newton-Raphson procedure nested at the quadrature point level. The model's performance and accuracy are made clear via a series of simulations of benchmark problems. Additional challenging numerical examples of composites reinforced with particles and fibres further demonstrate the capability of this general computational framework.

Hole transport and localization through small polarons is essential to the performance of TiO$_2$ in photocatalysis applications. The existence of small hole polaron in bulk rutile TiO$_2$ has been however controversial with contradicting evidences from theory and experiments. Here, we use first principles computations and more specifically a Koopmans' compliant hybrid functional and charge correction to study small hole polarons in bulk rutile. We find that a fraction of exchange exists satisfying Koopmans' compliance for the polaron state and reproducing the band gap provided that charge correction is used. We clearly show that first principles computations indicate that the small hole polaron is unstable in bulk for rutile and stable for anatase TiO$_2$.

Chronic wounds and associated complications present ever growing burdens for clinics and hospitals world wide. Venous, arterial, diabetic, and pressure wounds are becoming increasingly common globally. These conditions can result in highly debilitating repercussions for those affected, with limb amputations and increased mortality risk resulting from infection becoming more common. New methods to assist clinicians in chronic wound care are therefore vital to maintain high quality care standards. This paper presents an improved HarDNet segmentation architecture which integrates a contrast-eliminating component in the initial layers of the network to enhance feature learning. We also utilise a multi-colour space tensor merging process and adjust the harmonic shape of the convolution blocks to facilitate these additional features. We train our proposed model using wound images from light-skinned patients and test the model on two test sets (one set with ground truth, and one without) comprising only darker-skinned cases. Subjective ratings are obtained from clinical wound experts with intraclass correlation coefficient used to determine inter-rater reliability. For the dark-skin tone test set with ground truth, we demonstrate improvements in terms of Dice similarity coefficient (+0.1221) and intersection over union (+0.1274). Qualitative analysis showed high expert ratings, with improvements of >3% demonstrated when comparing the baseline model with the proposed model. This paper presents the first study to focus on darker-skin tones for chronic wound segmentation using models trained only on wound images exhibiting lighter skin. Diabetes is highly prevalent in countries where patients have darker skin tones, highlighting the need for a greater focus on such cases. Additionally, we conduct the largest qualitative study to date for chronic wound segmentation.

Reliable integration of photonic integrated circuits (PICs) into quantum sensors has the potential to drastically reduce sensor size, ease manufacturing scalability, and improve performance in applications where the sensor is subject to high accelerations, vibrations, and temperature changes. In a traditional quantum sensor assembly, free-space optics are subject to pointing inaccuracies and temperature-dependent misalignment. Moreover, the use of epoxy or sealants for affixing either free-space optics or PICs within a sensor vacuum envelope leads to sensor vacuum degradation and is difficult to scale. In this paper, we describe the hermetic integration of a PIC with a vacuum envelope via anodic bonding. We demonstrate utility of this assembly with two proof-of-concept atom-interrogation experiments: (1) spectroscopy of a cold-atom sample using a grating-emitted probe; (2) spectroscopy of alkali atoms using an evanescent field from an exposed ridge waveguide. This work shows a key process step on a path to quantum sensor manufacturing scalability, Comment: 8 pages, 7 figures

As large language models (LLMs) gain traction in healthcare, concerns about their susceptibility to demographic biases are growing. We introduce {DiversityMedQA}, a novel benchmark designed to assess LLM responses to medical queries across diverse patient demographics, such as gender and ethnicity. By perturbing questions from the MedQA dataset, which comprises medical board exam questions, we created a benchmark that captures the nuanced differences in medical diagnosis across varying patient profiles. Our findings reveal notable discrepancies in model performance when tested against these demographic variations. Furthermore, to ensure the perturbations were accurate, we also propose a filtering strategy that validates each perturbation. By releasing DiversityMedQA, we provide a resource for evaluating and mitigating demographic bias in LLM medical diagnoses.

The number of possible melodies is unfathomably large, yet despite this virtually unlimited potential for melodic variation, melodies from different societies can be surprisingly similar. The motor constraint hypothesis accounts for certain similarities, such as scalar motion and contour shape, but not for other major common features, such as repetition, song length, and scale size. Here we investigate the role of information constraints arising from limitations on human memory in shaping these hallmarks of melodies. We measure determinants of information rate in 62 corpora of Folk melodies spanning several continents, finding multiple trade-offs that all act to constrain the information rate across societies. By contrast, 39 corpora of Art music from Europe (including Turkey) show longer, more complex melodies, and increased complexity over time, suggesting different cultural-evolutionary selection pressures in Art and Folk music, possibly due to the use of written versus oral transmission. Our parameter-free model predicts the empirical scale degree distribution using information constraints on scalar motion, melody length, and, most importantly, information rate. This provides strong evidence that information constraints during cultural transmission of music limit the number of notes in a scale, and proposes that preference for intermediate melodic complexity is a fundamental constraint on the cultural evolution of melody.

The standard theory of musical scales since antiquity has been based on harmony, rather than melody. Some recent analyses support either view, and we lack a comparative test on cross-cultural data. We address this longstanding problem through a rigorous, computational comparison of the main theories against 1,314 scales from 96 countries. There is near-universal support for melodic theories, which predict step-sizes of 1-3 semitones. Harmony accounts for the prevalence of some simple-integer-ratio intervals, particularly for music-theoretic scales from Eurasian societies, which may explain their dominance amongst Western scholars. However, harmony poorly predicts scales measured from ethnographic recordings, particularly outside of Eurasia. Overall, we show that the historical emphasis on harmony is misguided and that melody is the primary determinant of the world's musical scales.

The 21 cm transition from neutral Hydrogen promises to be the best observational probe of the Epoch of Reionisation (EoR). This has led to the construction of low-frequency radio interferometric arrays, such as the Hydrogen Epoch of Reionization Array (HERA), aimed at systematically mapping this emission for the first time. Precision calibration, however, is a requirement in 21 cm radio observations. Due to the spatial compactness of HERA, the array is prone to the effects of mutual coupling, which inevitably lead to non-smooth calibration errors that contaminate the data. When unsmooth gains are used in calibration, intrinsically spectrally-smooth foreground emission begins to contaminate the data in a way that can prohibit a clean detection of the cosmological EoR signal. In this paper, we show that the effects of mutual coupling on calibration quality can be reduced by applying custom time-domain filters to the data prior to calibration. We find that more robust calibration solutions are derived when filtering in this way, which reduces the observed foreground power leakage. Specifically, we find a reduction of foreground power leakage by 2 orders of magnitude at k=0.5.

Despite recent breakthroughs in understanding how protein sequence relates to structure and function, considerably less attention has been paid to the general features of protein surfaces beyond those regions involved in binding and catalysis. This paper provides a systematic survey of the universe of protein surfaces and quantifies the sizes, shapes, and curvatures of the positively/negatively charged and hydrophobic/hydrophilic surface patches as well as correlations between such patches. It then compares these statistics with the metrics characterizing nanoparticles functionalized with ligands terminated with positively and negatively charged ligands. These particles are of particular interest because they are also surface-patchy and have been shown to exhibit both antibiotic and anticancer activities - via selective interactions against various cellular structures - prompting loose analogies to proteins. Our analyses support such analogies in several respects (e.g., patterns of charged protrusions and hydrophobic niches similar to those observed in proteins), although there are also significant differences. Looking forward, this work provides a blueprint for the rational design of synthetic nanoobjects with further enhanced mimicry of proteins' surface properties.

The WIYN 3.5m Telescope at Kitt Peak National Observatory hosts a suite of optical and near infrared instruments, including an extreme precision, optical spectrograph, NEID, built for exoplanet radial velocity studies. In order to achieve sub ms precision, NEID has strict requirements on survey efficiency, stellar image positioning, and guiding performance, which have exceeded the native capabilities of the telescope's original pointing and tracking system. In order to improve the operational efficiency of the telescope we have developed a novel telescope pointing system, built on a recurrent neural network, that does not rely on the usual pointing models (TPoint or other quasi physical bases). We discuss the development of this system, how the intrinsic properties of the pointing problem inform our network design, and show preliminary results from our best models. We also discuss plans for the generalization of this framework, so that it can be applied at other sites.

Cutting-edge smart materials are transforming the domains of soft robotics, actuators, and sensors by harnessing diverse non-mechanical stimuli, such as electric and magnetic fields. Accurately modelling their physical behaviour necessitates an understanding of the complex interactions between the structural deformation and the fields in the surrounding medium. For thin shell structures, this challenge is addressed by developing a shell model that effectively incorporates the three-dimensional field it is embedded in by appropriately accounting for the relevant boundary conditions. This study presents a model for the nonlinear deformation of thin hyperelastic shells, incorporating Kirchhoff-Love assumptions and a rigorous variational approach. The shell theory is derived from 3D nonlinear elasticity by dimension reduction while preserving the boundary conditions at the top and bottom surfaces of the shell. Consequently, unlike classical shell theories, this approach can distinguish between pressure loads applied at the top and bottom surfaces, and delivers a platform to include multi-physics coupling. Numerical examples are presented to illustrate the theory and provide a physical interpretation of the novel mechanical variables of the model., Comment: arXiv admin note: text overlap with arXiv:2308.12300

Generative artificial intelligence models, when trained on a sufficient number of a person's images, can replicate their identifying features in a photorealistic manner. We refer to this process as 'likeness generation'. Likeness-featuring synthetic outputs often present a person's likeness without their control or consent, and may lead to harmful consequences. This paper explores philosophical and policy issues surrounding generated likeness. It begins by offering a conceptual framework for understanding likeness generation by examining the novel capabilities introduced by generative systems. The paper then establishes a definition of likeness by tracing its historical development in legal literature. Building on this foundation, we present a taxonomy of harms associated with generated likeness, derived from a comprehensive meta-analysis of relevant literature. This taxonomy categorises harms into seven distinct groups, unified by shared characteristics. Utilising this taxonomy, we raise various considerations that need to be addressed for the deployment of appropriate mitigations. Given the multitude of stakeholders involved in both the creation and distribution of likeness, we introduce concepts such as indexical sufficiency, a distinction between generation and distribution, and harms as having a context-specific nature. This work aims to serve industry, policymakers, and future academic researchers in their efforts to address the societal challenges posed by likeness generation.

Interferometric experiments designed to detect the highly redshifted 21-cm signal from neutral hydrogen are producing increasingly stringent constraints on the 21-cm power spectrum, but some k-modes remain systematics-dominated. Mutual coupling is a major systematic that must be overcome in order to detect the 21-cm signal, and simulations that reproduce effects seen in the data can guide strategies for mitigating mutual coupling. In this paper, we analyse 12 nights of data from the Hydrogen Epoch of Reionization Array and compare the data against simulations that include a computationally efficient and physically motivated semi-analytic treatment of mutual coupling. We find that simulated coupling features qualitatively agree with coupling features in the data; however, coupling features in the data are brighter than the simulated features, indicating the presence of additional coupling mechanisms not captured by our model. We explore the use of fringe-rate filters as mutual coupling mitigation tools and use our simulations to investigate the effects of mutual coupling on a simulated cosmological 21-cm power spectrum in a "worst case" scenario where the foregrounds are particularly bright. We find that mutual coupling contaminates a large portion of the "EoR Window", and the contamination is several orders-of-magnitude larger than our simulated cosmic signal across a wide range of cosmological Fourier modes. While our fiducial fringe-rate filtering strategy reduces mutual coupling by roughly a factor of 100 in power, a non-negligible amount of coupling cannot be excised with fringe-rate filters, so more sophisticated mitigation strategies are required., Comment: 19 pages, 12 figures, submitted to MNRAS

Blazars can be detected from very large distances due to their high luminosity. However, the detection of $\gamma$-ray emission of blazars beyond $z=3$ has only been confirmed for a small number of sources. Such observations probe the growth of supermassive black holes close to the peak of star formation in the history of galaxy evolution. As a result from a continuous monitoring of a sample of 80 $z>3$ blazars with Fermi-LAT, we present the first detection of a $\gamma$-ray flare from the $z=4.31$ blazar TXS 1508+572. This source showed high $\gamma$-ray activity from February to August 2022, reaching a peak luminosity comparable to the most luminous flares ever detected with Fermi -LAT. We conducted a multiwavelength observing campaign involving XMM-Newton, Swift, the Effelsberg 100-m radio telescope and the Very Long Baseline Array. In addition, we make use of the monitoring programs by the Zwicky Transient Facility and NEOWISE at optical and infrared wavelengths, respectively. We find that the source is particularly variable in the infrared band on daily time scales. The spectral energy distribution collected during our campaign is well described by a one-zone leptonic model, with the $\gamma$-ray flare originating from an increase of external Compton emission as a result of a fresh injection of accelerated electrons., Comment: 19 pages, 8 figures; accepted by ApJ on July 30 - Initial version on arXiv is the submitted one

Quantum technologies would benefit from the development of high performance quantum defects acting as single-photon emitters or spin-photon interface. Finding such a quantum defect in silicon is especially appealing in view of its favorable spin bath and high processability. While some color centers in silicon have been emerging in quantum applications, there is still a need to search and develop new high performance quantum emitters. Searching a high-throughput computational database of more than 22,000 charged complex defects in silicon, we identify a series of defects formed by a group III element combined with carbon ((A-C)$\rm _{Si}$ with A=B,Al,Ga,In,Tl) and substituting on a silicon site. These defects are analogous structurally, electronically and chemically to the well-known T center in silicon ((C-C-H)$\rm_{Si}$) and their optical properties are mainly driven by an unpaired electron in a carbon $p$ orbital. They all emit in the telecom and some of these color centers show improved properties compared to the T center in terms of computed radiative lifetime or emission efficiency. We also show that the synthesis of hydrogenated T center-like defects followed by a dehydrogenation annealing step could be an efficient way of synthesis. All the T center-like defects show a higher symmetry than the T center making them easier to align with magnetic fields. Our work motivates further studies on the synthesis and control of this new family of quantum defects, and also demonstrates the use of high-throughput computational screening to detect new complex quantum defects.

Applications that deal with sensitive information may have restrictions placed on the data available to a machine learning (ML) classifier. For example, in some applications, a classifier may not have direct access to sensitive attributes, affecting its ability to produce accurate and fair decisions. This paper proposes a framework that models the trade-off between accuracy and fairness under four practical scenarios that dictate the type of data available for analysis. Prior works examine this trade-off by analyzing the outputs of a scoring function that has been trained to implicitly learn the underlying distribution of the feature vector, class label, and sensitive attribute of a dataset. In contrast, our framework directly analyzes the behavior of the optimal Bayesian classifier on this underlying distribution by constructing a discrete approximation it from the dataset itself. This approach enables us to formulate multiple convex optimization problems, which allow us to answer the question: How is the accuracy of a Bayesian classifier affected in different data restricting scenarios when constrained to be fair? Analysis is performed on a set of fairness definitions that include group and individual fairness. Experiments on three datasets demonstrate the utility of the proposed framework as a tool for quantifying the trade-offs among different fairness notions and their distributional dependencies.