Towards Adaptive Decision Support: A Perspective from Intelligent and Annotated Visual Analytics for Exploring Big Urban Mobility Data
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Visualization–the use of visual elements to explore data, form hypotheses, or convey conclusions–is an integral part of the scientific process. Starting from an initial exploration of new data to illustrating outcomes to the general public, visualization is one of the most intuitive and powerful modes of communication. With the explosion of new data sources and types, unprecedented volumes of data, and new technologies, such as virtual reality and AI, visualization has become increasingly essential but also ever more challenging. Department of Energy’s (DOE) Office of Advanced Scientific Computing Research (ASCR) sponsored a Basic Research Needs workshop in January 2022 to understand the major opportunities and grand challenges in visualization tools and technologies for scientific computing, with a special focus on DOE-relevant applications and goals. The workshop identified five priority research directions (PRDs) for visualization to support scientific discovery, decision-making, and communication.
Over the past decade, fundamental changes in artificial intelligence (AI)—from foundational to applied—have delivered dramatic insights across a wide breadth of U.S. Department of Energy (DOE) mission space. AI is helping to augment and improve scientific and engineering workflows (e.g., for control, design, and dramatic performance gains through surrogate models) in national security, the Office of Science, and DOE’s applied energy programs. The progress and potential for AI in DOE science was captured in the 2020 “AI for Science” report from the DOE laboratory community in collaboration with academia and industry. Specific scientific areas ready to further leverage the power of AI ranged from the scale and performance of computational models to data analysis to creating new classes of observations using computer vision. Since that report, the scale and scope of scientific AI have accelerated, revealing new, emergent properties that yield insights that go beyond enabling opportunities to being potentially transformative in the way that scientific problems are posed and solved. Thus, under the guidance of both the Office of Science (SC) and the National Nuclear Security Administration (NNSA), the DOE national laboratories organized a series of workshops in 2022 to gather input on new and rapidly emerging opportunities and challenges of scientific AI. This 2023 report is a synthesis of those workshops. The scientific community believes AI can have a foundational impact on a broad range of DOE missions, including science, energy, and national security. Further, DOE has unique capabilities that enable the community to drive progress in scientific use of AI, building on long-standing DOE strengths and investments in computation, data, and communications infrastructure, spanning the Energy Sciences Network (ESnet), the Exascale Computing Project (ECP), and integrative programs such as the NNSA Office of Defense Programs Advanced Simulation and Computing (ASC) and the SC Scientific Discovery through Advanced Computing (SciDAC) programs.
The proposal details plans for an upcoming meeting as part of the annual Geometry and Strings conference series. This series was formerly known as the ``F-theory'' conference series and has since broadened to include more general approaches to high energy physics centered on geometry, quantum field theory and string theory. The University of Pennsylvania has agreed to host the 2023 installment of the conference, which will take place on the UPenn campus in March 2023. The main thrust of the activities will center on several interconnected areas within the subject, including: The Swampland Program in quantum gravity and its geometric manifestations. The Geometric Engineering Program in string theory and its application to numerous question in quantum field theory. The Generalized Symmetries Program in quantum field theory and string theory. The Machine Learning Program aimed at understanding the large number of vacua present in string theory. The conference will adhere to a code of conduct aimed at making the event accessible to all participants. Additionally, particular attention will be paid to having a balanced mix of junior, mid-level and senior speakers from diverse backgrounds.
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 the 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 (often referred to as a computing continuum) 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 enable the publication of workflows and their associated products according to the FAIR principles.
The aim of this program was to gain a fundamental understanding of the behavior of various guest molecules in nano-confined environments, such as metal organic frameworks (MOFs), using a combination of novel synthesis, ab initio modeling, and in situ characterization. Through this project, we developed a concise understanding of the mechanisms that control adsorption/desorption of gaseous molecules and their mixtures, leading to design/synthesis guidelines for MOFs with desired functionality. We further developed methods to disentangle kinetic from thermodynamic effects during adsorption, as well as to characterize the interactions at play. In the first funding cycle, the focus was on the unambiguously characterization of co-adsorption and diffusion of gasses/vapors and their mixtures. In the second funding cycle, the focus was on characterizing the effects of the nano-confinement on the kinetics and thermodynamics of adsorption processes inside MOFs, again with an emphasis on mixtures of gasses and vapors. The nano-confinement can tip the thermodynamic vs. kinetic balance, and current understanding and theory based on single-component analysis can lead to incorrect predictions for mixtures. This is of particular interest in real-world applications, where gasses/vapors are typically mixed, contain impurities, or are often exposed to humid conditions. Our main findings were: (i) within confined environments the adsorption behavior of mixed gasses/vapors can be drastically different from the “sum” of the corresponding single phases; (ii) co-adsorption is often competitive and detrimental to performance, but it can also be cooperative and beneficial; (iii) in some co-adsorbed gasses/vapors, molecules that are strongly bound in the single-component phase can be replaced by molecules that are nominally weaker bound (molecular exchange) due to guest-guest interactions that lower the kinetic barriers and favor the final adsorption state; (iv) kinetic and thermodynamic effects can be precisely controlled through pore-size engineering and synthesis; and, (v) kinetic effects can be identified and disentangled from thermodynamic effects during adsorption through a series of sequential and simultaneous gas loading measurements. The short-term goal of this program was the controlling and understanding of common MOF systems in real-world situations where gasses/vapors are mixed, which will have an important impact on industrial processes and applications from gas storage and sequestration to catalysis and sensors. The long-term goals include the development of theoretical and experimental methods for gaining a fundamental understanding of adsorption/reaction processes within MOFs, as well as new guidelines for synthesizing MOFs with tailored physical and chemical properties.
This report discusses the importance of the critical and underexplored topic of artificial intelligence (AI) safety, as highlighted during the “Strategy Alignment on AI Safety” workshop convened at Lawrence Livermore National Laboratory (LLNL) in April 2024. Through a summary of keynote talks, panel discussions, and breakout sessions, world-leading AI safety experts from academic, industry, national labs, and government agencies clearly agree on the need for and importance of large-scale investments for research and capabilities in AI safety. With the field innovating at unprecedented rates, there is increasing urgency to develop novel evaluation methodologies that allow full considerations of risks/threats of AI technologies in different domains. Quantitative metrics and effective methodologies that can evaluate and audit the “safeness” of how a given AI technology is trained, deployed, or regulated are, at best, nascent for certain scenarios or, more commonly, nonexistent. This maturation gap presents the possibility of serious threats to national security, and further inaction may have serious consequences. Additionally, the gap between the public’s and research community’s perceptions of AI risks/rewards is significant. While numerous voices from the AI community have expressed concern that the risks could be so high that future AI systems could inflict extinction-level damage to humanity if deployed incorrectly, the public largely is aware only of risk in low-impact scenarios. This discrepancy highlights the crucial need for researchers to articulate to governmental bodies what, why, and when various AI risks matter as part of motivating funding requests. Thus, the call to action for this community is to pursue AI safety as a “Big Science” project on a scale comparable to the Manhattan Project. High risks and high payoffs are on the table, but safe AI is a fast-moving target, and large-scale investments are needed to guide development of this technology in a responsible way. We highlight the need for a multilayered solution combining the development of new methods and algorithmic approaches to mitigate threats with an active participation of the government(s) in setting high industry standards and regulations based on state-of-the-art technology. The U.S. Department of Energy (DOE) national laboratories have served as leading institutions for scientific innovation in the U.S. for more than 70 years. Drawing on their expertise in the AI community and their history of safeguarding critical and sensitive information, and as we look to the future, national labs are the best choice for evaluating and safeguarding AI technologies.
The anatomic validity of structural connectomes remains a significant uncertainty in neuroimaging. Edge-centric tractography reconstructs streamlines in bundles between each pair of cortical or subcortical regions. Although edge bundles provides a stronger anatomic embedding than traditional connectomes, calculating them for each region-pair requires exponentially greater computation. We observe that major speedup can be achieved by reducing the number of streamlines used by probabilistic tractography algorithms. To ensure this does not degrade connectome quality, we calculate the identifiability of edge-centric connectomes between test and re-test sessions as a proxy for information content. We find that running PROBTRACKX2 with as few as 1 streamline per voxel per region-pair has no significant impact on identifiability. Variation in identifiability caused by streamline count is overshadowed by variation due to subject demographics. This finding even holds true in an entirely different tractography algorithm using MRTrix. Incidentally, we observe that Jaccard similarity is more effective than Pearson correlation in calculating identifiability for our subject population.
Three-dimensional models of root growth, architecture and function are becoming important tools that aid the design of agricultural management schemes and the selection of beneficial root traits. However, while benchmarking is common in many disciplines that use numerical models, such as natural and engineering sciences, functional-structural root architecture models have never been systematically compared. The following reasons might induce disagreement between the simulation results of different models: different representation of root growth, sink term of root water and solute uptake and representation of the rhizosphere. Presently, the extent of discrepancies is unknown, and a framework for quantitatively comparing functional-structural root architecture models is required. We propose, in a first step, to define benchmarking scenarios that test individual components of complex models: root architecture, water flow in soil and water flow in roots. While the latter two will focus mainly on comparing numerical aspects, the root architectural models have to be compared at a conceptual level as they generally differ in process representation. Therefore, defining common inputs that allow recreating reference root systems in all models will be a key challenge. In a second step, benchmarking scenarios for the coupled problems are defined. We expect that the results of step 1 will enable us to better interpret differences found in step 2. This benchmarking will result in a better understanding of the different models and contribute toward improving them. Improved models will allow us to simulate various scenarios with greater confidence and avoid bugs, numerical errors or conceptual misunderstandings. This work will set a standard for future model development.
Public attention has recently focused on high-impact extreme weather events in midlatitudes that originate in the sub-Arctic. We investigate movements of the stratospheric polar vortex (SPV) and related changes in lower atmospheric circulation during the February-March 2018 “Beast from the East” cold winter event that dramatically affected much of Europe and north-central North America. This study demonstrates that the movement of the SPV is a key linkage in late winter subarctic and northern midlatitude extreme weather events. February–March 2018 saw two types of subarctic-midlatitude weather connections. In the first type, the SPV was displaced from the pole to lower latitudes over North America in February and then was found over northern Siberia in March. Mid-February and mid-March are examples of persistent near vertically aligned geopotential height structures of the atmospheric circulation. These structures over North America and Eurasia advected cold Arctic air southward. The second type of cold surface event was associated with a weak regional SPV and a sudden stratospheric warming event over Europe during the second half of February. These late winter linkage events that arise through dynamic instabilities of the SPV are more common in the last decade, but the potential role of enhanced Arctic amplification is uncertain.
Carbon disulfide (CS 2 ) is a highly volatile neurotoxic species. It is known to cause atherosclerosis and coronary artery disease and contributes significantly to sulfur-based pollutants. Therefore, effective detection and capture of carbon disulfide represents an important aspect of research efforts for the protection of human and environmental health. In this study, we report the synthesis and characterization of two strongly luminescent and robust isoreticular metal organic frameworks (MOFs) Zr 6 (µ 3- O) 4 (OH) 8 (tcbpe) 2 (H 2 O) 4 (here termed 1) and Zr 6 (µ 3- O) 4 (OH) 8 (tcbpe-f) 2 (H 2 O) 4 (here termed 2) and their use as fluorescent sensors for the detection of carbon disulfide. Both MOFs demonstrate a calorimetric bathochromic shift in the optical bandgap and strong luminescence quenching upon exposure to carbon disulfide. The interactions between carbon disulfide and the frameworks are analyzed by in-situ infrared spectroscopy and computational modelling by density functional theory. These results reveal that both the Zr metal node and organic ligand act as the preferential binding sites and interact strongly with carbon disulfide.
We analyze the relativistic proton emission from the Sun during the eruptive event on 2017 September 10, which caused a ground-level enhancement (GLE 72) registered by the worldwide network of neutron monitors. Using the neutron monitor data and interplanetary transport modeling both along and across interplanetary magnetic field (IMF) lines, we deduce parameters of the proton injection into the interplanetary medium. The inferred injection profile of the interplanetary protons is compared with the profile of the >100 MeV γ -ray emission observed by the Fermi Large Area Telescope, attributed to pion production from the interaction of >300 MeV protons at the Sun. GLE 72 started with a prompt component that arrived along the IMF lines. This was followed by a more prolonged enhancement caused by protons arriving at the Earth across the IMF lines from the southwest. The interplanetary proton event is modeled using two sources—one source at the root of the Earth-connected IMF line and another source situated near the solar western limb. The maximum phase of the second injection of interplanetary protons coincides with the maximum phase of the prolonged >100 MeV γ -ray emission that originated from a small area at the solar western limb, below the current sheet trailing the associated coronal mass ejection (CME). A possible common source of interacting protons and interplanetary protons is discussed in terms of proton acceleration at the CME bow shock versus coronal (re-)acceleration in the wake of the CME.
Vera C. Rubin Observatory is a ground-based astronomical facility under construction, a joint project of the National Science Foundation and the U.S. Department of Energy, designed to conduct a multipurpose 10 yr optical survey of the Southern Hemisphere sky: the Legacy Survey of Space and Time. Significant flexibility in survey strategy remains within the constraints imposed by the core science goals of probing dark energy and dark matter, cataloging the solar system, exploring the transient optical sky, and mapping the Milky Way. The survey’s massive data throughput will be transformational for many other astrophysics domains and Rubin’s data access policy sets the stage for a huge community of potential users. To ensure that the survey science potential is maximized while serving as broad a community as possible, Rubin Observatory has involved the scientific community at large in the process of setting and refining the details of the observing strategy. The motivation, history, and decision-making process of this strategy optimization are detailed in this paper, giving context to the science-driven proposals and recommendations for the survey strategy included in this Focus Issue.
The generation-defining Vera C. Rubin Observatory will make state-of-the-art measurements of both the static and transient universe through its Legacy Survey for Space and Time (LSST). With such capabilities, it is immensely challenging to optimize the LSST observing strategy across the survey's wide range of science drivers. Many aspects of the LSST observing strategy relevant to the LSST Dark Energy Science Collaboration, such as survey footprint definition, single-visit exposure time, and the cadence of repeat visits in different filters, are yet to be finalized. Here, we present metrics used to assess the impact of observing strategy on the cosmological probes considered most sensitive to survey design; these are large-scale structure, weak lensing, type Ia supernovae, kilonovae, and strong lens systems (as well as photometric redshifts, which enable many of these probes). We evaluate these metrics for over 100 different simulated potential survey designs. Our results show that multiple observing strategy decisions can profoundly impact cosmological constraints with LSST; these include adjusting the survey footprint, ensuring repeat nightly visits are taken in different filters, and enforcing regular cadence. We provide public code for our metrics, which makes them readily available for evaluating further modifications to the survey design. We conclude with a set of recommendations and highlight observing strategy factors that require further research.
Nucleation of atmospheric vapours produces more than half of global cloud condensation nuclei and so has an important influence on climate. Recent studies show that monoterpene ( C 10 H 16 ) oxidation yields highly oxygenated products that can nucleate with or without sulfuric acid. Monoterpenes are emitted mainly by trees, frequently together with isoprene ( C 5 H 8 ), which has the highest global emission of all organic vapours. Previous studies have shown that isoprene suppresses new-particle formation from monoterpenes, but the cause of this suppression is under debate. Here, in experiments performed under atmospheric conditions in the CERN CLOUD chamber, we show that isoprene reduces the yield of highly oxygenated dimers with 19 or 20 carbon atoms – which drive particle nucleation and early growth – while increasing the production of dimers with 14 or 15 carbon atoms. The dimers (termed C 20 and C 15 , respectively) are produced by termination reactions between pairs of peroxy radicals ( RO 2 • ) arising from monoterpenes or isoprene. Compared with pure monoterpene conditions, isoprene reduces nucleation rates at 1.7 nm (depending on the isoprene / monoterpene ratio) and approximately halves particle growth rates between 1.3 and 3.2 nm. However, above 3.2 nm, C 15 dimers contribute to secondary organic aerosol, and the growth rates are unaffected by isoprene. We further show that increased hydroxyl radical ( OH • ) reduces particle formation in our chemical system rather than enhances it as previously proposed, since it increases isoprene-derived RO 2 • radicals that reduce C 20 formation. RO 2 • termination emerges as the critical step that determines the highly oxygenated organic molecule (HOM) distribution and the corresponding nucleation capability. Species that reduce the C 20 yield, such as NO, HO 2 and as we show isoprene, can thus effectively reduce biogenic nucleation and early growth. Therefore the formation rate of organic aerosol in a particular region of the atmosphere under study will vary according to the precise ambient conditions.
A primary sink of air pollutants and their precursors is dry deposition. Dry deposition estimates differ across chemical transport models, yet an understanding of the model spread is incomplete. Here, we introduce Activity 2 of the Air Quality Model Evaluation International Initiative Phase 4 (AQMEII4). We examine 18 dry deposition schemes from regional and global chemical transport models as well as standalone models used for impact assessments or process understanding. We configure the schemes as single-point models at eight Northern Hemisphere locations with observed ozone fluxes. Single-point models are driven by a common set of site-specific meteorological and environmental conditions. Five of eight sites have at least 3 years and up to 12 years of ozone fluxes. The interquartile range across models in multiyear mean ozone deposition velocities ranges from a factor of 1.2 to 1.9 annually across sites and tends to be highest during winter compared with summer. No model is within 50 % of observed multiyear averages across all sites and seasons, but some models perform well for some sites and seasons. For the first time, we demonstrate how contributions from depositional pathways vary across models. Models can disagree with respect to relative contributions from the pathways, even when they predict similar deposition velocities, or agree with respect to the relative contributions but predict different deposition velocities. Both stomatal and nonstomatal uptake contribute to the large model spread across sites. Our findings are the beginning of results from AQMEII4 Activity 2, which brings scientists who model air quality and dry deposition together with scientists who measure ozone fluxes to evaluate and improve dry deposition schemes in the chemical transport models used for research, planning, and regulatory purposes.
Mapping in situ eddy covariance measurements of terrestrial land–atmosphere fluxes to the globe is a key method for diagnosing the Earth system from a data-driven perspective. We describe the first global products (called X-BASE) from a newly implemented upscaling framework, FLUXCOM-X, representing an advancement from the previous generation of FLUXCOM products in terms of flexibility and technical capabilities. The X-BASE products are comprised of estimates of CO 2 net ecosystem exchange (NEE), gross primary productivity (GPP), evapotranspiration (ET), and for the first time a novel, fully data-driven global transpiration product (ETT), at high spatial (0.05°) and temporal (hourly) resolution. X-BASE estimates the global NEE at −5.75 ± 0.33 Pg C yr −1 for the period 2001–2020, showing a much higher consistency with independent atmospheric carbon cycle constraints compared to the previous versions of FLUXCOM. The improvement of global NEE was likely only possible thanks to the international effort to increase the precision and consistency of eddy covariance collection and processing pipelines, as well as to the extension of the measurements to more site years resulting in a wider coverage of bioclimatic conditions. However, X-BASE global net ecosystem exchange shows a very low interannual variability, which is common to state-of-the-art data-driven flux products and remains a scientific challenge. With 125 ± 2.1 Pg C yr −1 for the same period, X-BASE GPP is slightly higher than previous FLUXCOM estimates, mostly in temperate and boreal areas. X-BASE evapotranspiration amounts to 74.7×10 3 ± 0.9×10 3 km 3 globally for the years 2001–2020 but exceeds precipitation in many dry areas, likely indicating overestimation in these regions. On average 57 % of evapotranspiration is estimated to be transpiration, in good agreement with isotope-based approaches, but higher than estimates from many land surface models. Despite considerable improvements to the previous upscaling products, many further opportunities for development exist. Pathways of exploration include methodological choices in the selection and processing of eddy covariance and satellite observations, their ingestion into the framework, and the configuration of machine learning methods. For this, the new FLUXCOM-X framework was specifically designed to have the necessary flexibility to experiment, diagnose, and converge to more accurate global flux estimates.
Abstract. Growth in adoption of distributed wind turbines for energy generation is significantly impacted by challenges associated with siting and accurate estimation of the wind resource. Small turbines, at hub heights of 40 m or less, are greatly impacted by terrestrial obstacles such as built structures and vegetation that can cause complex wake effects. While some progress in high-fidelity complex fluid dynamics (CFD) models has increased the potential accuracy for modelling the impacts of obstacles on turbulent wind flow, these models are too computationally expensive for practical siting and resource assessment applications. To understand the efficacy of available models in situ, this study evaluates classic and commonly used methods alongside new state-of-the-art lower-order models derived from CFD simulations and machine learning approaches. This evaluation is conducted using a subset of an extensive original dataset of measurements from more than 300 operational wind turbines in the northern Netherlands. The results show that data-driven methods (e.g. machine learning and statistical modelling) are most effective at predicting production at real sites with an average error in annual energy production of 2.5 %. When sufficient data may not be available de novo to support these data-driven approaches, models derived from high-fidelity simulations show promise and reliably outperform classic methods. On average these models have 6.3 %–11.5 % error compared with 26 % for classic methods and 27 % baseline error for reanalysis data without obstacle correction. While more performant on average, these methods are also sensitive to the quality of obstacle descriptions and reanalysis inputs.