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A commonly-used paradigm to estimate changes in the frequency of past events or the size of populations is to consider the occurrence rate of archaeological/environmental samples found at a site over time. The reliability of such a "dates-as-data" approach is highly dependent upon how the occurrence rates are estimated from the underlying samples, particularly when calendar age information for the samples is obtained from radiocarbon (14C). The most frequently-used "14C-dates-as-data" approach of creating Summed Probability Distributions (SPDs) is not statistically valid or coherent and can provide highly misleading inference. Here, we provide an alternative method with a rigorous statistical underpinning that also provides valuable additional information on potential changepoints in the rate of events. Our approach ensures more reliable "14C-dates-as-data" analyses, allowing us to better assess and identify potential signals present. We model the occurrence of events, each assumed to leave a radiocarbon sample in the archaeological/environmental record, as an inhomogeneous Poisson process. The varying rate of samples over time is then estimated within a fully-Bayesian framework using reversible-jump Markov Chain Monte Carlo (RJ-MCMC). Given a set of radiocarbon samples, we reconstruct how their occurrence rate varies over calendar time and identify if that rate contains statistically-significant changes, i.e., specific times at which the rate of events abruptly changes. We illustrate our method with both a simulation study and a practical example concerning late-Pleistocene megafaunal population changes in Alaska and Yukon., Comment: 27 pages (+ 5 for Suppl Info/Appendix), 9 Figures (+1 in Suppl. Info/Appendix)

The Workflows Community Summit gathered 111 participants from 18 countries to discuss emerging trends and challenges in scientific workflows, focusing on six key areas: time-sensitive workflows, AI-HPC convergence, multi-facility workflows, heterogeneous HPC environments, user experience, and FAIR computational workflows. The integration of AI and exascale computing has revolutionized scientific workflows, enabling higher-fidelity models and complex, time-sensitive processes, while introducing challenges in managing heterogeneous environments and multi-facility data dependencies. The rise of large language models is driving computational demands to zettaflop scales, necessitating modular, adaptable systems and cloud-service models to optimize resource utilization and ensure reproducibility. Multi-facility workflows present challenges in data movement, curation, and overcoming institutional silos, while diverse hardware architectures require integrating workflow considerations into early system design and developing standardized resource management tools. The summit emphasized improving user experience in workflow systems and ensuring FAIR workflows to enhance collaboration and accelerate scientific discovery. Key recommendations include developing standardized metrics for time-sensitive workflows, creating frameworks for cloud-HPC integration, implementing distributed-by-design workflow modeling, establishing multi-facility authentication protocols, and accelerating AI integration in HPC workflow management. The summit also called for comprehensive workflow benchmarks, workflow-specific UX principles, and a FAIR workflow maturity model, highlighting the need for continued collaboration in addressing the complex challenges posed by the convergence of AI, HPC, and multi-facility research environments.

The global home healthcare market is growing rapidly due to aging populations, advancements in healthcare technology, and patient preference for home-based care. In this paper, we study the multi-day planning problem of simultaneously deciding patient acceptance, assignment, routing, and scheduling under uncertain travel and service times. Our approach ensures cardinality-constrained robustness with respect to timely patient care and the prevention of overtime. We take into account a wide range of criteria including patient time windows, caregiver availability and compatibility, a minimum time interval between two visits of a patient, the total number of required visits, continuity of care, and profit. We use a novel systematic modeling scheme that prioritizes health-related criteria as hard constraints and optimizes cost and preference-related criteria as part of the objective function. We present a mixed-integer linear program formulation, along with a nested branch-and-price technique. Results from a case study in Austin, Texas demonstrate that instances of realistic size can be solved to optimality within reasonable runtimes. The price of robustness primarily results from reduced patient load per caregiver. Interestingly, the criterion of geographical proximity appears to be of secondary priority when selecting new patients and assigning them to caregivers.

An efficient Municipal solid waste (MSW) system is critical to modern cities in order to enhance sustainability and livability of urban life. With this aim, the planning phase of the MSW system should be carefully addressed by decision makers. However, planning success is dependent on many sources of uncertainty that can affect key parameters of the system, e.g., the waste generation rate in an urban area. With this in mind, this paper contributes with a robust optimization model to design the network of collection points (i.e., location and storage capacity), which are the first points of contact with the MSW system. A central feature of the model is a bi-objective function that aims at simultaneously minimizing the network costs of collection points and the required collection frequency to gather the accumulated waste (as a proxy of the collection cost). The value of the model is demonstrated by comparing its solutions with those obtained from its deterministic counterpart over a set of realistic instances considering different scenarios defined by different waste generation rates. The results show that the robust model finds competitive solutions in almost all cases investigated. An additional benefit of the model is that it allows the user to explore trade-offs between the two objectives., Comment: Preprint submitted to Waste Management & Research

Recent advancements in detector technology have significantly increased the size and complexity of experimental data, and high-performance computing (HPC) provides a path towards more efficient and timely data processing. However, movement of large data sets from acquisition systems to HPC centers introduces bottlenecks owing to storage I/O at both ends. This manuscript introduces a streaming workflow designed for an high data rate electron detector that streams data directly to compute node memory at the National Energy Research Scientific Computing Center (NERSC), thereby avoiding storage I/O. The new workflow deploys ZeroMQ-based services for data production, aggregation, and distribution for on-the-fly processing, all coordinated through a distributed key-value store. The system is integrated with the detector's science gateway and utilizes the NERSC Superfacility API to initiate streaming jobs through a web-based frontend. Our approach achieves up to a 14-fold increase in data throughput and enhances predictability and reliability compared to a I/O-heavy file-based transfer workflow. Our work highlights the transformative potential of streaming workflows to expedite data analysis for time-sensitive experiments.

Rigorous understanding of the self-assembly of colloidal nanocrystals is crucial to the development of tailored nanostructured materials. Despite extensive studies, a mechanistic understanding of self-assembly under non-equilibrium driven by an external field remains an ongoing challenge. We demonstrate self-assembly by optical tweezers imposing an external attractive field for cubic-phase sodium yttrium fluoride nanocrystals. We show that surface roughness of the nanocrystals is a decisive factor for contact leading to assembly between the nanocrystals, manifested by the roughness-dependent hydrodynamic resistivity. This provides direct evidence that dynamics are equally important to energetics in understanding self-assembly. These results have implications in a wide variety of different fields, such as in understanding the factors that mediate oriented attachment-based crystal growth or in interpreting the structure of binding sites on viruses., Comment: 21 pages, 3 main figures, 8 supplemental figures, 2 supplemental videos. Submitted to Physical Review Letters

Heliophysics is the field that "studies the nature of the Sun, and how it influences the very nature of space - and, in turn, the atmospheres of planetary bodies and the technology that exists there." However, NASA's Heliophysics Division tends to limit study of planetary magnetospheres and atmospheres to only those of Earth. This leaves exploration and understanding of space plasma physics at other worlds to the purview of the Planetary Science and Astrophysics Divisions. This is detrimental to the study of space plasma physics in general since, although some cross-divisional funding opportunities do exist, vital elements of space plasma physics can be best addressed by extending the expertise of Heliophysics scientists to other stellar and planetary magnetospheres. However, the diverse worlds within the solar system provide crucial environmental conditions that are not replicated at Earth but can provide deep insight into fundamental space plasma physics processes. Studying planetary systems with Heliophysics objectives, comprehensive instrumentation, and new grant opportunities for analysis and modeling would enable a novel understanding of fundamental and universal processes of space plasma physics. As such, the Heliophysics community should be prepared to consider, prioritize, and fund dedicated Heliophysics efforts to planetary targets to specifically study space physics and aeronomy objectives.

This paper examines asymmetric and time-varying dependency structures between financial returns, using a novel approach consisting of a combination of regime-switching models and the local Gaussian correlation (LGC). We propose an LGC-based bootstrap test for whether the dependence structure in financial returns across different regimes is equal. We examine this test in a Monte Carlo study, where it shows good level and power properties. We argue that this approach is more intuitive than competing approaches, typically combining regime-switching models with copula theory. Furthermore, the LGC is a semi-parametric approach, hence avoids any parametric specification of the dependence structure. We illustrate our approach using returns from the US-UK stock markets and the US stock and government bond markets. Using a two-regime model for the US-UK stock returns, the test rejects equality of the dependence structure in the two regimes. Furthermore, we find evidence of lower tail dependence in the regime associated with financial downturns in the LGC structure. For a three-regime model fitted to US stock and bond returns, the test rejects equality of the dependence structures between all regime pairs. Furthermore, we find that the LGC has a primarily positive relationship in the time period 1980-2000, mostly a negative relationship from 2000 and onwards. In addition, the regime associated with bear markets indicates less, but asymmetric dependence, clearly documenting the loss of diversification benefits in times of crisis.

We present CureSpec, the first model-checking based framework for automatic repair of programs with respect to information leaks in the presence of side-channels and speculative execution. CureSpec is based on formal models of attacker capabilities, including observable side channels, inspired by the Spectre attacks. For a given attacker model, CureSpec is able to either prove that the program is secure, or detect potential side-channel vulnerabilities and automatically insert mitigations such that the resulting code is provably secure. Moreover, CureSpec can provide a certificate for the security of the program that can be independently checked. We have implemented CureSpec in the SeaHorn framework and show that it can effectively repair security-critical code, for example the AES encryption from the OpenSSL library., Comment: 25 pages

Flare frequency distributions represent a key approach to addressing one of the largest problems in solar and stellar physics: determining the mechanism that counter-intuitively heats coronae to temperatures that are orders of magnitude hotter than the corresponding photospheres. It is widely accepted that the magnetic field is responsible for the heating, but there are two competing mechanisms that could explain it: nanoflares or Alfv\'en waves. To date, neither can be directly observed. Nanoflares are, by definition, extremely small, but their aggregate energy release could represent a substantial heating mechanism, presuming they are sufficiently abundant. One way to test this presumption is via the flare frequency distribution, which describes how often flares of various energies occur. If the slope of the power law fitting the flare frequency distribution is above a critical threshold, $\alpha=2$ as established in prior literature, then there should be a sufficient abundance of nanoflares to explain coronal heating. We performed $>$600 case studies of solar flares, made possible by an unprecedented number of data analysts via three semesters of an undergraduate physics laboratory course. This allowed us to include two crucial, but nontrivial, analysis methods: pre-flare baseline subtraction and computation of the flare energy, which requires determining flare start and stop times. We aggregated the results of these analyses into a statistical study to determine that $\alpha = 1.63 \pm 0.03$. This is below the critical threshold, suggesting that Alfv\'en waves are an important driver of coronal heating., Comment: 1,002 authors, 14 pages, 4 figures, 3 tables, published by The Astrophysical Journal on 2023-05-09, volume 948, page 71

Scientific workflows have become integral tools in broad scientific computing use cases. Science discovery is increasingly dependent on workflows to orchestrate large and complex scientific experiments that range from execution of a cloud-based data preprocessing pipeline to multi-facility instrument-to-edge-to-HPC computational workflows. Given the changing landscape of scientific computing and the evolving needs of emerging scientific applications, it is paramount that the development of novel scientific workflows and system functionalities seek to increase the efficiency, resilience, and pervasiveness of existing systems and applications. Specifically, the proliferation of machine learning/artificial intelligence (ML/AI) workflows, need for processing large scale datasets produced by instruments at the edge, intensification of near real-time data processing, support for long-term experiment campaigns, and emergence of quantum computing as an adjunct to HPC, have significantly changed the functional and operational requirements of workflow systems. Workflow systems now need to, for example, support data streams from the edge-to-cloud-to-HPC enable the management of many small-sized files, allow data reduction while ensuring high accuracy, orchestrate distributed services (workflows, instruments, data movement, provenance, publication, etc.) across computing and user facilities, among others. Further, to accelerate science, it is also necessary that these systems implement specifications/standards and APIs for seamless (horizontal and vertical) integration between systems and applications, as well as enabling the publication of workflows and their associated products according to the FAIR principles. This document reports on discussions and findings from the 2022 international edition of the Workflows Community Summit that took place on November 29 and 30, 2022.

We demonstrate gate-tunable giant field-dependent nonreciprocal transport (magnetochiral anisotropy) in a noncentrosymmetric superconductor $T_{\rm d}$-MoTe$_2$ in the thin limit. Giant magnetochiral anisotropy (MCA) with a rectification coefficient $\gamma$ = $3.1 \times 10^6$ T$^{-1}$ A$^{-1}$, is observed at 230 mK, below the superconducting transition temperature ($T_c$). This is one of the largest values reported so far and is likely attributed to the reduced symmetry of the crystal structure. The temperature dependence of $\gamma$ indicates that the ratchet-like motion of magnetic vortices is the origin of the MCA, as supported by our theoretical model. For bilayer $T_{\rm d}$-MoTe$_2$, we successfully perform gate control of the MCA and realize threefold modulation of $\gamma$. Our experimental results provide a new route to realizing electrically controllable superconducting rectification devices in a single material., Comment: 14 pages, 12 figures

The constant increase in energy consumption has created the necessity of extending the energy transmission and distribution network. Placement of powerlines represent a risk for bird population. Hence, better understanding of deaths induced by powerlines, and the factors behind them are of paramount importance to reduce the impact of powerlines. To address this concern, professional surveys and citizen science data are available. While the former data type is observed in small portions of the space by experts through expensive standardized sampling protocols, the latter is opportunistically collected by citizen scientists. We set up full Bayesian spatial models that 1) fusion both professional surveys and citizen science data and 2) explicitly account for preferential sampling that affects professional surveys data and for factors that affect the quality of citizen science data. The proposed models are part of the family of latent Gaussian models as both data types are interpreted as thinned spatial point patterns and modeled as log-Gaussian Cox processes. The specification of these models assume the existence of a common latent spatial process underlying the observation of both data types. The proposed models are used both on simulated data and on real-data of powerline-induced death of birds in the Trondelag in Norway. The simulation studies clearly show increased accuracy in parameter estimates when both data types are fusioned and factors that bias their collection processes are properly accounted for. The study of powerline-induced deaths shows a clear association between the density of the powerline network and the risk that powerlines represent for bird populations. The choice of model is relevant for the conclusions from this case study as different models estimated the association between risk of powerline-induced deaths and the amount of exposed birds differently.

A popular way to estimate the parameters of a hidden Markov model (HMM) is direct numerical maximization (DNM) of the (log-)likelihood function. The advantages of employing the TMB (Kristensen et al., 2016) framework in R for this purpose were illustrated recently Bacri et al. (2022). In this paper, we present extensions of these results in two directions. First, we present a practical way to obtain uncertainty estimates in form of confidence intervals (CIs) for the so-called smoothing probabilities at moderate computational and programming effort via TMB. Our approach thus permits to avoid computer-intensive bootstrap methods. By means of several examples, we illustrate patterns present for the derived CIs. Secondly, we investigate the performance of popular optimizers available in R when estimating HMMs via DNM. Hereby, our focus lies on the potential benefits of employing TMB. Investigated criteria via a number of simulation studies are convergence speed, accuracy, and the impact of (poor) initial values. Our findings suggest that all optimizers considered benefit in terms of speed from using the gradient supplied by TMB. When supplying both gradient and Hessian from TMB, the number of iterations reduces, suggesting a more efficient convergence to the maximum of the log-likelihood. Last, we briefly point out potential advantages of a hybrid approach., Comment: 20 pages without appendix, 33 pages with appendix, 15 figures, 5 tables

Molecular polaritons are hybrid states of photonic and molecular character that form when molecules strongly interact with light. Strong coupling tunes energy levels and importantly, can modify molecular properties (e.g. photoreaction rates) opening an avenue for novel polariton chemistry. In this perspective, we focus on the collective aspects of strongly coupled molecular systems and how this pertains to the dynamical response of such systems, which though of key importance for attaining modified function under polariton formation, is still not well understood. We discuss how the ultrafast time and spectral resolution make pump-probe spectroscopy an ideal tool to reveal the energy transfer pathways from polariton states to other molecular states of functional interest. Finally, we illustrate how analyzing the free (rather than electronic) energy structure in molecular polariton systems may provide new clues into how energy flows and thus how strong coupling may be exploited.

Traditionally, data analysis and theory have been viewed as separate disciplines, each feeding into fundamentally different types of models. Modern deep learning technology is beginning to unify these two disciplines and will produce a new class of predictively powerful space weather models that combine the physical insights gained by data and theory. We call on NASA to invest in the research and infrastructure necessary for the heliophysics' community to take advantage of these advances., Comment: Heliophysics 2050 White Paper

Physics-informed Neural Networks (PINNs) often have, in their loss functions, terms based on physical equations and derivatives. In order to evaluate these terms, the output solution is sampled using a distribution of collocation points. However, density-based strategies, in which the number of collocation points over the domain increases throughout the training period, do not scale well to multiple spatial dimensions. To remedy this issue, we present here a curriculum-training-based method for lightweight collocation point distributions during network training. We apply this method to a PINN which recovers a full two-dimensional magnetohydrodynamic (MHD) solution from a partial sample taken from a baseline MHD simulation. We find that the curriculum collocation point strategy leads to a significant decrease in training time and simultaneously enhances the quality of the reconstructed solution.

The Superfacility model is designed to leverage HPC for experimental science. It is more than simply a model of connected experiment, network, and HPC facilities; it encompasses the full ecosystem of infrastructure, software, tools, and expertise needed to make connected facilities easy to use. The three-year Lawrence Berkeley National Laboratory (LBNL) Superfacility project was initiated in 2019 to coordinate work being performed at LBNL to support this model, and to provide a coherent and comprehensive set of science requirements to drive existing and new work. A key component of the project was the in-depth engagements with eight science teams that represent challenging use cases across the DOE Office of Science. By the close of the project, we met our project goal by enabling our science application engagements to demonstrate automated pipelines that analyze data from remote facilities at large scale, without routine human intervention. In several cases, we have gone beyond demonstrations and now provide production-level services. To achieve this goal, the Superfacility team developed tools, infrastructure, and policies for near-real-time computing support, dynamic high-performance networking, data management and movement tools, API-driven automation, HPC-scale notebooks via Jupyter, authentication using Federated Identity and container-based edge services supported. The lessons we learned during this project provide a valuable model for future large, complex, cross-disciplinary collaborations. There is a pressing need for a coherent computing infrastructure across national facilities, and LBNL's Superfacility project is a unique model for success in tackling the challenges that will be faced in hardware, software, policies, and services across multiple science domains., Comment: 85 pages, 23 figures

The upcoming exascale computing systems Frontier and Aurora will draw much of their computing power from GPU accelerators. The hardware for these systems will be provided by AMD and Intel, respectively, each supporting their own GPU programming model. The challenge for applications that harness one of these exascale systems will be to avoid lock-in and to preserve performance portability. We report here on our results of using Kokkos to accelerate a real-world application on NERSC's Perlmutter Phase 1 (using NVIDIA A100 accelerators) and the testbed system for OLCF's Frontier (using AMD MI250X). By porting to Kokkos, we were able to successfully run the same X-ray tracing code on both systems and achieved speed-ups between 13% and 66% compared to the original CUDA code. These results are a highly encouraging demonstration of using Kokkos to accelerate production science code.