Search

Lead-free metal halide perovskites are emerging as less-toxic alternatives to their lead-based counterparts. However, their applicability in optoelectronic devices is limited, and the charge transport dynamics remain poorly understood. Understanding photo-induced charge and structural dynamics is critical for unlocking the potential of these novel systems. In this work, we employ ultrafast optical and Raman spectroscopy combined with band structure calculations to investigate the coupled electronic and vibrational dynamics in Caesium gold bromide, a promising lead-free perovskite. We find that the band-edge charge transfer states are strongly coupled to Au-Br stretching phonon modes, leading to frequency modulation of absorption by impulsively excited coherent phonons. Early-stage relaxation is characterized by dynamics of delocalized charge transfer excitation and slowly decaying coherent phonons. The electronic and vibrational relaxation reveals a slow formation of a localized polaronic state in the 10-20 ps timescale. Using a displaced harmonic oscillator model, the polaronic binding energy is estimated to be ~80 meV following lattice relaxation along the phonon modes. Strong exciton-phonon coupling and slow polaron formation via coupling to lattice modes make this material a promising testbed for the control of coherent phonons and localized polaronic states using light., Comment: 38 pages, 15 Figures

Current status censoring or case I interval censoring takes place when subjects in a study are observed just once to check if a particular event has occurred. If the event is recurring, the data are classified as current count data; if non-recurring, they are classified as current status data. Several instances of dependence of these recurring and non-recurring events are observable in epidemiology and pathology. Estimation of the degree of this dependence and identification of major risk factors for the events are the major objectives of such studies. The current study proposes a Bayesian method for the joint modelling of such related events, employing a shared frailty-based semiparametric regression model. Computational implementation makes use of an adaptive Metropolis-Hastings algorithm. Simulation studies are put into use to show the effectiveness of the method proposed and fracture-osteoporosis data are worked through to highlight its application.

Analysis of lifetime data from epidemiological studies or destructive testing often involves current status censoring, wherein individuals are examined only once and their event status is recorded only at that specific time point. In practice, some of these individuals may never experience the event of interest, leading to current status data with a cured fraction. Cure models are used to estimate the proportion of non-susceptible individuals, the distribution of susceptible ones, and covariate effects. Motivated from a biological interpretation of cancer metastasis, promotion time cure model is a popular alternative to the mixture cure rate model for analysing such data. The current study is the first to put forth a Bayesian inference procedure for analysing current status data with a cure fraction, resorting to a promotion time cure model. An adaptive Metropolis-Hastings algorithm is utilised for posterior computation. Simulation studies prove our approach's efficiency, while analyses of lung tumor and breast cancer data illustrate its practical utility. This approach has the potential to improve clinical cure rates through the incorporation of prior knowledge regarding the disease dynamics and therapeutic options.

Existing stochastic selection strategies for parent selection in generational GA help build genetic diversity and sustain exploration; however, it ignores the possibility of exploiting knowledge gained by the process to make informed decisions for parent selection, which can often lead to an inefficient search for large, challenging optimization problems. This work proposes a deterministic parent selection strategy for recombination in a generational GA setting called Upper Bound-based Parent Selection (UBS) to solve NP-hard combinatorial optimization problems. Specifically, as part of the UBS strategy, we formulate the parent selection problem using the MAB framework and a modified UCB1 algorithm to manage exploration and exploitation. Further, we provided a unique similarity-based approach for transferring knowledge of the search progress between generations to accelerate the search. To demonstrate the effectiveness of the proposed UBS strategy in comparison to traditional stochastic selection strategies, we conduct experimental studies on two NP-hard combinatorial optimization problems: team orienteering and quadratic assignment. Specifically, we first perform a characterization study to determine the potential of UBS and the best configuration for all the selection strategies involved. Next, we run experiments using these best configurations as part of the comparison study. The results from the characterization studies reveal that UBS, in most cases, favors larger variations among the population between generations. Next, the comparison studies reveal that UBS can effectively search for high-quality solutions faster than traditional stochastic selection strategies on challenging NP-hard combinatorial optimization problems under given experimental conditions.

We present a semi-analytic model for a novel plasma-assisted chemical conversion pathway using triboplasmas generated in granular flows. Triboelectric charge relaxation is a well known phenomena where the potential generated from contact charging of particles exceeds the breakdown voltage of the background gas. In this work, we extend the triboelectric charge relaxation theory to include non equilibrium plasma energy and particle balance equations to predict the formation of dissociated and excited species that act as precursors to chemical conversion, for example in plasma-assisted ammonia synthesis. Our example case study with nitrogen background gas and teflon/aluminum tribomaterial system yielded high excited nitrogen species densities per collision that are comparable to current plasma-assisted conversion pathways. We also present a regime diagram for various gases where Paschen breakdown parameters are used to determine whether triboplasmas can be formed for a given effective work-function difference between two materials. Our sensitivity studies indicate particle velocity, particle radius, solids fraction and space charge effects play a critical role in overall plasma densities and excited species production.

Heterogeneous materials, crucial in various engineering applications, exhibit complex multiscale behavior, which challenges the effectiveness of traditional computational methods. In this work, we introduce the Micromechanics Transformer ({\em Micrometer}), an artificial intelligence (AI) framework for predicting the mechanical response of heterogeneous materials, bridging the gap between advanced data-driven methods and complex solid mechanics problems. Trained on a large-scale high-resolution dataset of 2D fiber-reinforced composites, Micrometer can achieve state-of-the-art performance in predicting microscale strain fields across a wide range of microstructures, material properties under any loading conditions and We demonstrate the accuracy and computational efficiency of Micrometer through applications in computational homogenization and multiscale modeling, where Micrometer achieves 1\% error in predicting macroscale stress fields while reducing computational time by up to two orders of magnitude compared to conventional numerical solvers. We further showcase the adaptability of the proposed model through transfer learning experiments on new materials with limited data, highlighting its potential to tackle diverse scenarios in mechanical analysis of solid materials. Our work represents a significant step towards AI-driven innovation in computational solid mechanics, addressing the limitations of traditional numerical methods and paving the way for more efficient simulations of heterogeneous materials across various industrial applications., Comment: 36 pages, 12 figures, 9 tables

We consider the affine Lie algebra $\widehat{\mathfrak{sl}_2}$ and the Kostant-Kumar submodules of tensor products of its level 1 highest weight integrable representations. We construct crystals for these submodules in terms of the charged partitions model and describe their decomposition into irreducibles., Comment: 26 pages

We aim to identify the differences in Input/Output(I/O) behavior between multiple user programs through the inspection of system calls (i.e., requests made to the operating system). A typical program issues a large number of I/O requests to the operating system, thereby making the process of inspection challenging. In this paper, we address this challenge by presenting a methodology to synthesize I/O system call traces into a specific type of directed graph, known as the Directly-Follows-Graph (DFG). Based on the DFG, we present a technique to compare the traces from multiple programs or different configurations of the same program, such that it is possible to identify the differences in the I/O behavior. We apply our methodology to the IOR benchmark, and compare the contentions for file accesses when the benchmark is run with different options for file output and software interface.

Let $E\to B$ be a complex analytic fiber bundle with fiber $F$, a flag variety over a compact complex manifold $B$. We shall obtain a description of the cohomology of $E$ when $B=X_\Gamma:=\Gamma\backslash X, E=Y_\Gamma:=\Gamma\backslash Y$ and $F=K/H$, a flag variety, where $Y=G/H$ and $X=G/K$, a Hermitian globally symmetric space of non-compact type with $G$ being a real, connected, non-compact, semisimple linear Lie group with no compact factors and simply connected complexification, $K\subset G$, a maximal compact subgroup, $H=Z_K(S)$, the centralizer in $K$ of a toral subgroup $S\subseteq K$ containing $Z(K)$, the center of $K$ and $\Gamma\subset G$, a uniform and torsionless lattice in $G$. We also obtain a description of the Picard group of $Y_\Gamma$ and $X_{\Gamma}$, for which the complexification of $G$ need not be simply connected. Moreover when $G$ is simple, we obtain the values of $ q$ for which $H^{p,q}(X_\Gamma)$ vanishes when $p=0,1$. This extends the results of R. Parthasarathy from $1980$, who considered (partially) the case $p=0$., Comment: 28 pages, comments welcome

Let $\nu=(n_1,\ldots, n_s), s\ge 2,$ be a sequence of positive integers and let $n=\sum_{1\le j\le s}n_j$. Let $\mathbb CG(\nu)=U(n)/(U(n_1)\times \cdots\times U(n_s))$ be the complex flag manifold. Denote by $P(m,\nu)=P(\mathbb S^m,\mathbb CG(\nu))$ the generalized Dold manifold $\mathbb S^m\times \mathbb CG(\nu)/\langle \theta\rangle $ where $\theta=\alpha\times \sigma$ with $\alpha:\mathbb S^m\to \mathbb S^m$ being the antipodal map and $\sigma:\mathbb CG(\nu)\to \mathbb CG(\nu)$, the complex conjugation. The manifold $P(m,\nu)$ has the structure of a smooth $\mathbb CG(\nu)$-bundle over the real projective space $\mathbb RP^m.$ We determine the additive structure of $H^*(P(m,\nu);R)$ when $R=\mathbb Z$ and its ring structure when $R$ is a commutative ring in which $2$ is invertible. As an application, we determine the additive structure of $K(P(m,\nu))$ almost completely and also obtain partial results on its ring structure. The results for the singular homology are obtained for generalized Dold spaces $P(S,X)=S\times X/\langle \theta\rangle$, where $\theta=\alpha\times \sigma$, $\alpha:S\to S$ is a fixed point free involution and $\sigma:X\to X$ is an involution with $\mathrm{Fix}(\sigma)\ne \emptyset,$ for a much wider class of spaces $S$ and $X$.

Animal populations worldwide are rapidly declining, and a technology that can accurately count endangered species could be vital for monitoring population changes over several years. This research focused on fine-tuning object detection models for drone images to create accurate counts of animal species. Hundreds of images taken using a drone and large, openly available drone-image datasets were used to fine-tune machine learning models with the baseline YOLOv8 architecture. We trained 30 different models, with the largest having 43.7 million parameters and 365 layers, and used hyperparameter tuning and data augmentation techniques to improve accuracy. While the state-of-the-art YOLOv8 baseline had only 0.7% accuracy on a dataset of safari animals, our models had 95% accuracy on the same dataset. Finally, we deployed the models on the Jetson Orin Nano for demonstration of low-power real-time species detection for easy inference on drones.

Offering a promising solution to the scalability challenges associated with human evaluation, the LLM-as-a-judge paradigm is rapidly gaining traction as an approach to evaluating large language models (LLMs). However, there are still many open questions about the strengths and weaknesses of this paradigm, and what potential biases it may hold. In this paper, we present a comprehensive study of the performance of various LLMs acting as judges, focusing on a clean scenario in which inter-human agreement is high. Investigating thirteen judge models of different model sizes and families, judging answers of nine different 'examtaker models' - both base and instruction-tuned - we find that only the best (and largest) models achieve reasonable alignment with humans. However, they are still quite far behind inter-human agreement and their assigned scores may still differ with up to 5 points from human-assigned scores. In terms of their ranking of the nine exam-taker models, instead, also smaller models and even the lexical metric contains may provide a reasonable signal. Through error analysis and other studies, we identify vulnerabilities in judge models, such as their sensitivity to prompt complexity and length, and a tendency toward leniency. The fact that even the best judges differ from humans in this comparatively simple setup suggest that caution may be wise when using judges in more complex setups. Lastly, our research rediscovers the importance of using alignment metrics beyond simple percent alignment, showing that judges with high percent agreement can still assign vastly different scores.

Interconnect resistance and reliability have emerged as critical factors limiting the performance of advanced CMOS circuits. With the slowdown of transistor scaling, interconnect scaling has become the primary driver of continued circuit miniaturization. The associated scaling challenges for interconnects are expected to further intensify in future CMOS technology nodes. As interconnect dimensions approach the 10 nm scale, the limitations of conventional Cu dual-damascene metallization are becoming increasingly difficult to overcome, spurring over a decade of focused research into alternative metallization schemes. The selection of alternative metals is a highly complex process, requiring consideration of multiple criteria, including resistivity at reduced dimensions, reliability, thermal performance, process technology readiness, and sustainability. This tutorial introduces the fundamental criteria for benchmarking and selecting alternative metals and reviews the current state of the art in this field. It covers materials nearing adoption in high-volume manufacturing, materials currently under active research, and potential future directions for fundamental study. While early alternatives to Cu metallization have recently been introduced in commercial CMOS devices, the search for the optimal interconnect metal remains ongoing., Comment: 74 pages, 27 figures, 5 Tables

We consider the problem of ranking a set of objects based on their performance when the measurement of said performance is subject to noise. In this scenario, the performance is measured repeatedly, resulting in a range of measurements for each object. If the ranges of two objects do not overlap, then we consider one object as 'better' than the other, and we expect it to receive a higher rank; if, however, the ranges overlap, then the objects are incomparable, and we wish them to be assigned the same rank. Unfortunately, the incomparability relation of ranges is in general not transitive; as a consequence, in general the two requirements cannot be satisfied simultaneously, i.e., it is not possible to guarantee both distinct ranks for objects with separated ranges, and same rank for objects with overlapping ranges. This conflict leads to more than one reasonable way to rank a set of objects. In this paper, we explore the ambiguities that arise when ranking with ties, and define a set of reasonable rankings, which we call partial rankings. We develop and analyse three different methodologies to compute a partial ranking. Finally, we show how performance differences among objects can be investigated with the help of partial ranking., Comment: 22 pages, 21 figures

Operator learning, which aims to approximate maps between infinite-dimensional function spaces, is an important area in scientific machine learning with applications across various physical domains. Here we introduce the Continuous Vision Transformer (CViT), a novel neural operator architecture that leverages advances in computer vision to address challenges in learning complex physical systems. CViT combines a vision transformer encoder, a novel grid-based coordinate embedding, and a query-wise cross-attention mechanism to effectively capture multi-scale dependencies. This design allows for flexible output representations and consistent evaluation at arbitrary resolutions. We demonstrate CViT's effectiveness across a diverse range of partial differential equation (PDE) systems, including fluid dynamics, climate modeling, and reaction-diffusion processes. Our comprehensive experiments show that CViT achieves state-of-the-art performance on multiple benchmarks, often surpassing larger foundation models, even without extensive pretraining and roll-out fine-tuning. Taken together, CViT exhibits robust handling of discontinuous solutions, multi-scale features, and intricate spatio-temporal dynamics. Our contributions can be viewed as a significant step towards adapting advanced computer vision architectures for building more flexible and accurate machine learning models in the physical sciences., Comment: 32 pages, 7 tables, 13 figures

Society's capacity for algorithmic problem-solving has never been greater. Artificial Intelligence is now applied across more domains than ever, a consequence of powerful abstractions, abundant data, and accessible software. As capabilities have expanded, so have risks, with models often deployed without fully understanding their potential impacts. Interpretable and interactive machine learning aims to make complex models more transparent and controllable, enhancing user agency. This review synthesizes key principles from the growing literature in this field. We first introduce precise vocabulary for discussing interpretability, like the distinction between glass box and explainable models. We then explore connections to classical statistical and design principles, like parsimony and the gulfs of interaction. Basic explainability techniques -- including learned embeddings, integrated gradients, and concept bottlenecks -- are illustrated with a simple case study. We also review criteria for objectively evaluating interpretability approaches. Throughout, we underscore the importance of considering audience goals when designing interactive data-driven systems. Finally, we outline open challenges and discuss the potential role of data science in addressing them. Code to reproduce all examples can be found at https://go.wisc.edu/3k1ewe.

This article investigates the ability of graph neural networks (GNNs) to identify risky conditions in a power grid over the subsequent few hours, without explicit, high-resolution information regarding future generator on/off status (grid topology) or power dispatch decisions. The GNNs are trained using supervised learning, to predict the power grid's aggregated bus-level (either zonal or system-level) or individual branch-level state under different power supply and demand conditions. The variability of the stochastic grid variables (wind/solar generation and load demand), and their statistical correlations, are rigorously considered while generating the inputs for the training data. The outputs in the training data, obtained by solving numerous mixed-integer linear programming (MILP) optimal power flow problems, correspond to system-level, zonal and transmission line-level quantities of interest (QoIs). The QoIs predicted by the GNNs are used to conduct hours-ahead, sampling-based reliability and risk assessment w.r.t. zonal and system-level (load shedding) as well as branch-level (overloading) failure events. The proposed methodology is demonstrated for three synthetic grids with sizes ranging from 118 to 2848 buses. Our results demonstrate that GNNs are capable of providing fast and accurate prediction of QoIs and can be good proxies for computationally expensive MILP algorithms. The excellent accuracy of GNN-based reliability and risk assessment suggests that GNN models can substantially improve situational awareness by quickly providing rigorous reliability and risk estimates., Comment: Manuscript submitted to Applied Energy

Cu$_x$Al$_{1-x}$ thin films with $0.2 \le x \le 0.7$ have been studied as potential alternatives for the metallization of advanced interconnects. First-principles simulations were used to obtain the Cu$_x$Al$_{1-x}$ electronic structure and cohesive energy to benchmark different intermetallics and their prospects for interconnect metallization. Next, thin Cu$_x$Al$_{1-x}$ films were deposited by PVD with thicknesses in the range between 3 and 28 nm. The lowest resistivities of 9.5 $\mu\Omega$cm were obtained for 28 nm thick stochiometric CuAl and CuAl$_2$ after 400$^\circ$C post-deposition annealing. Based on the experimental results, we discuss the main challenges for the studied aluminides from an interconnect point of view, namely the control of the film stoichiometry, the phase separation observed for off-stoichiometric CuAl and CuAl$_2$, as well as the presence of a nonstoichiometric surface oxide., Comment: 24 pages, 7 figures

Researchers must stay current in their fields by regularly reviewing academic literature, a task complicated by the daily publication of thousands of papers. Traditional multi-label text classification methods often ignore semantic relationships and fail to address the inherent class imbalances. This paper introduces a novel approach using the SciBERT model and CNNs to systematically categorize academic abstracts from the Elsevier OA CC-BY corpus. We use a multi-segment input strategy that processes abstracts, body text, titles, and keywords obtained via BERT topic modeling through SciBERT. Here, the [CLS] token embeddings capture the contextual representation of each segment, concatenated and processed through a CNN. The CNN uses convolution and pooling to enhance feature extraction and reduce dimensionality, optimizing the data for classification. Additionally, we incorporate class weights based on label frequency to address the class imbalance, significantly improving the classification F1 score and enhancing text classification systems and literature review efficiency.

Reinforcement learning (RL) algorithms often struggle to learn policies that generalize to novel situations due to issues such as causal confusion, overfitting to irrelevant factors, and failure to isolate control of state factors. These issues stem from a common source: a failure to accurately identify and exploit state-specific causal relationships in the environment. While some prior works in RL aim to identify these relationships explicitly, they rely on informal domain-specific heuristics such as spatial and temporal proximity. Actual causality offers a principled and general framework for determining the causes of particular events. However, existing definitions of actual cause often attribute causality to a large number of events, even if many of them rarely influence the outcome. Prior work on actual causality proposes normality as a solution to this problem, but its existing implementations are challenging to scale to complex and continuous-valued RL environments. This paper introduces functional actual cause (FAC), a framework that uses context-specific independencies in the environment to restrict the set of actual causes. We additionally introduce Joint Optimization for Actual Cause Inference (JACI), an algorithm that learns from observational data to infer functional actual causes. We demonstrate empirically that FAC agrees with known results on a suite of examples from the actual causality literature, and JACI identifies actual causes with significantly higher accuracy than existing heuristic methods in a set of complex, continuous-valued environments.

Doped semiconductors are capable of exhibiting metallic-like properties ranging from superconductivity to tunable localized surface plasmon resonances. Diamond is a wide-bandgap semiconductor that is rendered electronically active by incorporating a hole dopant, boron. While the effects of boron doping on the electronic band structure of diamond are well-studied, any link between charge carriers and plasmons, which could facilitate optical applications, has never been shown. Here, we report intervalence plasmons in boron-doped diamond, defined as collective electronic excitations between the valence subbands, opened up by the presence of holes. Evidence for these low energy excitations is provided by scanning transmission electron microscope-valence electron energy loss spectroscopy and photoinduced force infrared spectroscopy. The measured loss and absorbance spectra are subsequently reproduced by first-principles calculations based on the contribution of intervalence band transitions to the dielectric function. Remarkably, the calculations also reveal that the real part of the dielectric function exhibits a resonance characteristic of metallicity (narrow-banded negative values of the dielectric function). The energy of the zero-crossing and the position of the loss peak are found to coincide, and both increase with the carrier density. Our results provide insight into a new mechanism for inducing plasmon-like behavior in doped semiconductors from intervalence band transitions, and the possibility of attaining such properties in diamond, a key emerging material for biomedical and quantum information technologies.

Rhymes and poems are a powerful medium for transmitting cultural norms and societal roles. However, the pervasive existence of gender stereotypes in these works perpetuates biased perceptions and limits the scope of individuals' identities. Past works have shown that stereotyping and prejudice emerge in early childhood, and developmental research on causal mechanisms is critical for understanding and controlling stereotyping and prejudice. This work contributes by gathering a dataset of rhymes and poems to identify gender stereotypes and propose a model with 97% accuracy to identify gender bias. Gender stereotypes were rectified using a Large Language Model (LLM) and its effectiveness was evaluated in a comparative survey against human educator rectifications. To summarize, this work highlights the pervasive nature of gender stereotypes in literary works and reveals the potential of LLMs to rectify gender stereotypes. This study raises awareness and promotes inclusivity within artistic expressions, making a significant contribution to the discourse on gender equality., Comment: Accepted to appear at LREC-COLING 2024

Redundancy in biology may be explained by the need to optimize extreme searching processes, where one or few among many particles are requested to reach the target like in human fertilization. We show that non-Gaussian rare fluctuations in Brownian diffusion dominates such searches, introducing drastic corrections to the known Gaussian behavior. Our demonstration entails different physical systems and pinpoints the relevance of diversity within redundancy to boost fast targeting. We sketch an experimental context to test our results: polydisperse systems.

Diffusing diffusivity models, polymers in the grand canonical ensemble and polydisperse, and continuous-time random walks all exhibit stages of non-Gaussian diffusion. Is non-Gaussian targeting more efficient than Gaussian? We address this question, central to, e.g., diffusion-limited reactions and some biological processes, through a general approach that makes use of Jensen's inequality and that encompasses all these systems. In terms of customary mean first-passage time, we show that Gaussian searches are more effective than non-Gaussian ones. A companion paper argues that non-Gaussianity becomes instead highly more efficient in applications where only a small fraction of tracers is required to reach the target.

Gas-particle flows are commonly simulated through two-fluid model at industrial-scale. However, these simulations need very fine grid to have accurate flow predictions, which is prohibitively demanding in terms of computational resources. To circumvent this problem, the filtered two-fluid model has been developed, where large-scale flow field is numerically resolved and small-scale fluctuations are accounted for through subgrid-scale modeling. In this study, we have performed fine-grid two-fluid simulations of dilute gas-particle flows in periodic domains and applied explicit filtering to generate datasets. Then, these datasets have been used to develop artificial neural network (ANN) models for closures such as the filtered drag force and solid phase stress for the filtered two-fluid model. The set of input variables for the subgrid drag force ANN model that has been found previously to work well for dense flow regimes is found to work as well for the dilute regime. In addition, we present a Galilean invariant tensor basis neural network (TBNN) model for the filtered solid phase stress which can capture nicely the anisotropic nature of the solid phase stress arising from subgrid-scale velocity fluctuations. Finally, the predictions provided by this new TBNN model are compared with those obtained from a simple eddy-viscosity ANN model.