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At least 235 records · Page 13

Early experiences evaluating the HPE/Cray ecosystem for AMD GPUs

Summary The Oak Ridge Leadership Computing Facility (OLCF) has a long history of supporting and promoting GPU‐accelerated computing starting with the deployment of the Titan supercomputer in 2021 and continuing with the Summit supercomputer which has a theoretical peak performance of approximately 200 petaflops. Because the majority of Summit's computational power comes from its 27,972 GPUs, users must port their applications to one of the supported programming models in order to make efficient use of the system. To prepare the transition to Frontier, the OLCF's exascale supercomputer, users will need to adapt to an entirely new ecosystem which will include new hardware and software technologies. First, users will need to familiarize themselves with the AMD Radeon GPU architecture. Furthermore, users who have been previously relying on CUDA will need to transition to the Heterogeneous‐Computing Interface for Portability (HIP) or one of the other supported programming models (e.g., OpenMP, OpenACC). In this work, we describe our initial experiences and lessons learned in porting three applications or proxy apps currently running on Summit to the HPE/Cray ecosystem to leverage the compute power from AMD GPUs: minisweep, GenASiS, and Sparkler. Each one is representative of current production workloads utilized at the OLCF, different programming languages, and different programming models.

Melesse Vergara, Verónica G.↗

Developing an Automated Uncertainty Quantification Tool to Improve Watershed-Scale Predictions of Water and Nutrient Cycling

Managing the flow of water, nutrients, and contaminants in watersheds is vital to addressing pressing issues related to water scarcity, access to clean drinking water, energy production, resilience to natural and anthropogenic perturbations, and ecological restoration. Decisions about the management of watersheds critically depend on the accuracy with which the flow of water and chemicals through the watershed can be predicted by computer models. Prediction uncertainty can be reduced by matching the model to data, which are collected in the field at great expense. The contribution of watershed characterization data to reducing uncertainty of relevant model predictions can be evaluated in a so-called data-worth analysis, which provides transparent, quantitative metrics about a data set’s value for the support of relevant watershed management objectives. To achieve this goal, we developed a software package that implements the data-worth analysis approach for use with state-of-the-art watershed models. The purpose of the proposed data-worth analysis is to help decision-makers allocate resources for watershed characterization such that the uncertainty in model predictions can be significantly reduced, which leads to better, more effective management decisions. At the same time, watershed characterization costs can be reduced. The specific technical objectives of this SBIR/STTR Phase II project were to develop a framework and associated software toolsets that implement the uncertainty quantification and data-worth analysis approach for use with state-of-the-art watershed models. This goal was achieved by (A) developing a user-friendly, robust software package that is accessible to a wide audience, including watershed managers, policy-makers, and public stakeholders; (B) by demonstrating application of the prototype on several use cases that are representative of complex watershed management challenges spanning a range of scales and that consider different open-source, DOE-based codes and other modeling platforms; and (C) by gathering information about the needs and requirements from potential users to help guide future developments, ensuring that the final product will be commercially viable. The developed software consists of a graphical user interface that guides the user through a sequence of analysis steps, supported by toolsets that leverage state-of-the-art computational simulation-optimization capabilities. A prototype of the software runs on multiple platforms (PC, Mac, multi-processor Linux environment), is linked to diverse watershed simulators (e.g., ECOSYS, TOUGH2, TOUGHREACT, Amanzi-ATS), performs multiple analysis tasks (predictive simulations, sensitivity analysis, uncertainty analysis, automatic parameter estimation, and data-worth analysis, multicomponent geothermometry), and is readily extensible to include external simulators and analysis tools. The software is being commercialized and will be continually updated to address user needs.

58 GEOSCIENCES↗

A Unified Data Infrastructure for Biological and Environmental Research: A Report from the BER Advisory Committee

The Biological and Environmental Research (BER) program within the U.S. Department of Energy (DOE) Office of Science supports large-scale data generation efforts across its two divisions: Biological Systems Science and Earth and Environmental Systems Sciences. These efforts include user facilities in atmospheric radiation measurements, genomics, metabolomics, proteomics, compute, and imaging. In addition, BER supports the development of plant-based fuels; research in biosystems design, environmental microbiomes, and atmospheric systems; energy flux monitoring; climate-based ecosystem experiments; pathogen biopreparedness; and modeling of climate, urban interfaces, and interactions between people and energy resources. For data access, BER supports community data services at its user facilities, along with specialized data initiatives for Earth and environmental science, climate modeling, genomic and microbial analysis, and multisector dynamics modeling.

54 ENVIRONMENTAL SCIENCES↗

NREL Hydrogen Sensor Testing Laboratory

Relevance: Detection is recognized as a critical element for hydrogen facility safety design and supports risk mitigation. Detection methodologies will support validation of H2 behavior research. Hydrogen point sensors play a critical role for safety and process monitoring, but other methodologies can be developed. Approach: NREL Sensor Laboratory tests and verifies sensor performance for manufacturers, developers, end-users, regulatory agencies and SDOs/CDOs NREL deployment activity supports regulatory requirement verification, hydrogen behavior models, and method development for use by stakeholders. Accomplishments and Progress: NREL's R&D accomplishments have supported developers, industry, and SDOs by providing sensor performance and deployment expertise not otherwise available. Development of alternative detection strategies for hydrogen applications have been initiated. HyWAM and advanced detection methodologies deployments at H2@Scale Facilities are being implemented. Collaborations: Collaboration with government laboratories, universities, private organizations and regulatory agencies has leveraged the NREL Sensor Laboratory's success in advancing hydrogen safety sensors and process control. Proposed Future Work: NREL will support hydrogen deployment by the proper implementation of hydrogen sensors and advanced detection strategies. NREL will continue to support science-based codes and standards. This effort will be guided by the needs of the hydrogen community.

codes and standards↗

CFM-ID 4.0 – a web server for accurate MS-based metabolite identification

The CFM-ID 4.0 web server (https://cfmid.wishartlab.com) is an online tool for predicting, annotating and interpreting tandem mass (MS/MS) spectra of small molecules. It is specifically designed to assist researchers pursuing studies in metabolomics, exposomics and analytical chemistry. More specifically, CFM-ID 4.0 supports the: 1) prediction of electrospray ionization quadrupole time-of-flight tandem mass spectra (ESI-QTOF-MS/MS) for small molecules over multiple collision energies (10 eV, 20 eV, and 40 eV); 2) annotation of ESI-QTOF-MS/MS spectra given the structure of the compound; and 3) identification of a small molecule that generated a given ESI-QTOF-MS/MS spectrum at one or more collision energies. The CFM-ID 4.0 web server makes use of a substantially improved MS fragmentation algorithm, a much larger database of experimental and in silico predicted MS/MS spectra and improved scoring methods to offer more accurate MS/MS spectral prediction and MS/MS-based compound identification. Compared to earlier versions of CFM-ID, this new version has an MS/MS spectral prediction performance that is ~22% better and a compound identification accuracy that is ~35% better on a standard (CASMI 2016) testing dataset. CFM-ID 4.0 also features a neutral loss function that allows users to identify similar or substituent compounds where no match can be found using CFM-ID’s regular MS/MS-to-compound identification utility. Finally, the CFM-ID 4.0 web server now offers a much more refined user interface that is easier to use, supports molecular formula identification (from MS/MS data), provides more interactively viewable data (including proposed fragment ion structures) and displays MS mirror plots for comparing predicted with observed MS/MS spectra. These improvements should make CFM-ID 4.0 much more useful to the community and should make small molecule identification much easier, faster, and more accurate.

59 BASIC BIOLOGICAL SCIENCES↗

Advanced Characterization Capabilities for Nuclear Materials via Nuclear Science User Facilities (NSUF)

Advanced post-irradiation examination (PIE) techniques are required to design new or improved nuclear materials, characterize, and understand in-core behavior of fuel and materials, and support the qualification of new reactor materials. The Nuclear Science User Facilities (NSUF) is the U.S. Department of Energy Office of Nuclear Energy's only designated nuclear science user facility. NSUF provides researchers access to PIE capabilities at Idaho National Laboratory and at a diverse mix of university, national laboratory and industrial partner institutions. The PIE capabilities include novel destructive and non-destructive techniques for radiation damage characterization, such as advanced diffraction techniques (X-ray, electron, or neutron) coupled to extreme environments; in-situ observation of microstructural evolution under irradiation; in-situ irradiation to monitor corrosive attack in coolant environments; in-situ irradiation and mechanical testing; and test methods for synergistic effects of superimposed extreme environments (temperature, irradiation, stress, corrosion) on materials behaviors. This talk will provide an overview of NSUF PIE capabilities.

36 MATERIALS SCIENCE↗

MLCommons Science Benchmarks

Benchmarks are a cornerstone of modern machine learning practice, providing standardized eval- uations that enable reproducibility, comparison, and scientific progress. Yet, as AI systems particularly deep learning models become increasingly dynamic, traditional static benchmarking approaches are losing their relevance. Models rapidly evolve in architecture, scale, and capability; datasets shift; and deployment contexts continuously change, creating a moving target for evaluation. Without adaptive benchmarking frame- works, both scientific assessment and real-world de- ployment risk becoming misaligned with actual system behavior. Drawing on our experience from MLCommons, educa- tional initiatives, and government programs such as the DOE s Million Parameter Consortium, we identify key barriers that hinder the broader adoption and utility of benchmarking in AI. These include substantial resource demands, limited access to specialized hardware, lack of expertise in benchmark design, and uncertainty among practitioners about how to relate benchmark results to their own application domains. Moreover, current benchmarks often emphasize peak performance on leadership-class hardware, offering limited guidance for more diverse, real-world deployment scenarios. We argue that benchmarking itself must become dy- namic in order to incorporate evolving models, updated data, and heterogeneous computational platforms while maintaining transparency, reproducibility, and inter- pretability. Democratizing this process requires not only technical innovation, but also systematic educational efforts spanning undergraduate to professional levels to develop sustained expertise in benchmark design and use. Finally, benchmarks should be framed and com- municated to support application-relevant comparisons, enabling both developers and users to make informed, context-sensitive decisions. Advancing dynamic and inclusive benchmarking practices will be essential to ensure that evaluation keeps pace with the evolving AI landscape and supports responsible, reproducible, and accessible AI deployment.

Hawks, Benjamin G. [Fermilab]↗

ARM FY2026 Radar Plan

The U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) User Facility maintains a suite of advanced atmospheric radar systems that serve as critical tools in ARM’s mission to provide continuous, high-quality observations for advancing the understanding and modeling of atmospheric processes. These radar systems enable detailed characterization of clouds, precipitation, and dynamic structures in the atmosphere, supporting a broad range of scientific applications. The number of deployed systems exceeds what current staffing levels can fully support for continuous 24/7/365 operation. As such, it is essential to have a clearly defined and community-informed plan that prioritizes radar operations and communicates ARM’s strategy for sustaining and evolving these observational assets. This FY2026 Radar Plan outlines ARM’s approach to managing its radar portfolio—balancing scientific impact, operational feasibility, and long-term sustainability. It reflects ARM’s continued commitment to delivering calibrated, well-documented radar data products that enable process-level studies and support the development and evaluation of weather and climate models. Through this plan, ARM aims to ensure transparency in decision-making, alignment with user needs, and support for innovative science across the facility’s fixed and mobile observatories. Given uncertainties around the Fiscal Year (FY) 2026 budget, this plan was developed to assume business as usual and will be updated as budgets and plans may change. It should be noted that, given the limited timeframe involved, this plan will be more succinct than previous plans.

47 OTHER INSTRUMENTATION↗

A risk-informed assessment tool to support review of license amendment requests for spent nuclear fuel dry cask storage systems

We report that while risk-informed safety evaluations are common methodologies used by the U.S. Nuclear Regulatory Commission (NRC), their application in the field of commercial spent nuclear fuel (SNF) dry storage has received limited attention. For instance, license amendment requests (LARs) for SNF dry cask storage systems (DCSSs) are evaluated according to U.S. NRC standard review plans (SRPs). However, risk-informed LAR review strategies could improve the understanding of critical system modifications, and lead to more predictable, efficient, and consistent LAR review processes. A methodology to develop a risk-informed LAR review tool is presented. Although focused on DCSSs, this methodology can be used to develop similar tools for a broad spectrum of safety-relevant systems. The end product (i.e., the tool) includes a tree diagram to help visualize the review risk significances assigned to a predefined set of system modifications and supporting rationale documentation. Instructions support correct tool application and provide the user with a path to incorporate currently unevaluated modifications in the tool structure. The demonstration of the methodology leads to the conclusion that risk-informed reviews of DCSS LARs are possible, although the tool precision could benefit from additional risk information. Further, the results indicate that many typical LARs involve low-risk or medium-risk modifications.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

GenomeDepot: data management system for microbial comparative genomics

Summary GenomeDepot is an open-source web-based platform for annotation, management, and comparative analysis of microbial genomic sequences and associated data including ortholog families, protein domains, operons, regulatory interactions, strain taxonomy, and sample metadata. GenomeDepot supports rapid creation of websites for user-defined genome collections that include bioinformatic tools for interactive genome browsing, Basic Local Alignment Search Tool (BLAST) search, annotation search, comparative genomic neighborhood visualization, and sequence download. Gene function annotations are generated by a customizable annotation pipeline. The pipeline runs annotation tools in Conda environments and can be easily extended with additional user-specified tools. Availability and implementation GenomeDepot is open source and distributed under the GNU General Public License via GitHub (https://github.com/aekazakov/genome-depot). GenomeDepot is implemented in Python and was tested in Ubuntu Linux. Full installation instructions and documentation are available at https://aekazakov.github.io/genome-depot/. GenomeDepot demo server is freely accessible at https://iseq.lbl.gov/demogd/.

Kazakov, Alexey [Lawrence Berkeley National Labora↗

AbacusSummit Cleaned Halo Catalogs

This is a data release from the AbacusSummit suite of cosmological N-body simulations. It contains dark matter halo catalogs and particle samples from those halos. The halo catalogs have been augmented (cleaned) using halo merger tree information. Descriptions of AbacusSummit, the cleaned halo catalogs, and instructions for manipulating these catalogs can be found at the following URL: abacussummit.readthedocs.io/ The halo catalog cleaning is structured as a set of auxiliary files that are ingested by the reader code at runtime. But this release contains both the original catalogs and the auxiliary files, thus forming a self-contained dataset. The files in this release are aggregated by redshift. We define sets of simulations (like all c000 sims or all hugebase sims), and then store one redshift from all simulations per tarball. This is designed to support the use-case where a user wants to analyze multiple simulations at a certain redshift.

79 ASTRONOMY AND ASTROPHYSICS↗

Resource for the Development of Biomedical Accelerator Mass Spectrometry (AMS) Final Report

The NIH Research Resource for Biomedical AMS was originally funded at Lawrence Livermore National Laboratory in 1999 to develop and apply the technology of accelerator mass spectrometry (AMS) in broad- based biomedical research. The Resource’s niche is to fill needs for ultra high sensitivity quantitation when isotope-labeled agents are used. The Research Resource’s Technology Research and Development (TR&D) efforts will focus on the needs of the biomedical research community in the context of seven Driving Biomedical Projects (DBPs) that will drive the Center’s technical capabilities through three core TR&Ds. We will expand our present capabilities by developing a fully integrated HPLC AMS to increase our capabilities for metabolic measurements, we will develop methods to understand cellular processes and we will develop and validate methods for the application of AMS in human studies, which is a growing area of demand by collaborators and service users. In addition, we will continue to support new and ongoing collaborative and service projects that require the capabilities of the Resource. The Center will continue to train researchers in the use of the AMS capabilities being developed, and the results of all efforts will be widely disseminated to advance progress in biomedical research. Towards these goals, our specific aims are to:1.) Increase the value and information content of AMS measurements by combining molecular speciation with quantitation of defined macromolecular isolates. Specifically, develop and validate methods for macromolecule labeling, characterization and quantitation.2.) Develop and validate methods and strategies to enable AMS to become more broadly used in human studies. Specifically, demonstrate robust methods for conducting pharmacokinetic/pharmacodynamics studies in humans and model systems.3.) Increase the accessibility of AMS to the Biomedical research community and the throughput of AMS through direct coupling to separatory instruments.4.) Provide high throughput 14C BioAMS analysis for collaborative and service clients.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Analysis of Three Types of Collocated Disdrometer Measurements at the ARM Southern Great Plains Observatory

To better provide U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) user facility’s disdrometer deployment strategy and support ARM precipitation-related projects, this study analyzes 18 months of drop size distribution (DSD) observations from six collocated disdrometers deployed at the ARM Southern Great Plains (SGP) site. Emphasis is placed on quantifying the uncertainties related to DSD and rainfall properties using different types of disdrometers and different pairing concepts. The instrument sampling errors are also discussed, which improves our understanding of instrument-specific impacts on rainfall measurements. The key findings are as follows: 1) All the disdrometers show consistent behaviors overall regarding accumulated precipitation, mean rainfall rate, DSD parameters, and radar reflectivity values; and 2) Strong agreement is shown between three disdrometer types in terms of their DSDs for mid-size drop range (D = 1 mm-4 mm). The two-dimensional video disdrometer performance meets expectations as the most accurate unit among all. The paired disdrometer shows a reduced statistical sampling error in terms of drop counts and other DSD properties. A concept of deploying two or more collocated disdrometers side by side is recommended for future ARM field campaigns.

54 ENVIRONMENTAL SCIENCES↗

Examining the Ice Nucleating Particles from Southern Great Plains Part II (ExINP-SGP). Field Campaign Report

Knowledge of airborne particulate matter (PM), especially the particles that have supermicron diameters, is key for understanding ice-nucleating particles (INPs). Supported by the Atmospheric Radiation Measurement (ARM) user facility, recent INP measurements at the Southern Great Plains observatory (SGP; 36'' 36' 18→ N, 97° 29' 6'' W) during multiple campaigns, such as SINCE-2014 (DeMott et al. 2015), Examining the Ice-Nucleating Particles from SGP (ExINP-2019; Hiranuma and Vepuri 2020), and Aerosol-Ice Formation Closure Pilot Study (AEROICESTUDY; Knopf et al. 2021a), strongly suggested the contribution of supermicron aerosol particles to observed INP abundance at SGP. However, verification of this hypothesis was hampered since additional offline laboratory analyses require sufficient amounts of collected airborne PM, which was lacking. Therefore, the principal investigators (PIs) conducted a field campaign, named ExINP-SGP II, to collect airborne PM at SGP for complementary laboratory characterization of the particles’ physicochemical properties (including ice nucleation properties). We used a passive particle sampler, which is a 4’ x 4’ x 2” (L x W x D) aluminum pan inside the 12”-high wooden windshield wall at the rooftop deck of the ARM Aerosol Observing System (AOS) trailer to collect dry PM deposits from January to April 2021. Figure 1 shows images of our experimental setup at the site. Additionally, we also collected surface soil near the ARM AOS trailer on 20 November 2020 (Figure 1b) to examine the ground soil dust particles (< 63 µm sieved) for their propensities to initiate immersion freezing compared to collected ambient PM. Surface soil and airborne samples were stored in the chemically inert container separately and kept in a dry, cool place until analyzed.

54 ENVIRONMENTAL SCIENCES↗

Improving to the neutron fluence rate monitor measurement system at the Advanced Test Reactor [Poster]

The existing fluence monitor wire scanning system at the Advanced Test Reactor (ATR) was designed and installed for use in the Engineering Test Reactor (ETR) when it began operation in 1958. The wire scanner was operated in ETR for over 20 years until ATR began operation, when it was moved to the ATR west canal area in 1971 and subsequently moved to the west canal in 2006 where it presently resides. With a continued service life of 65 years the system is well beyond the typical design life of 20 years for these types of systems. The need to update the data acquisition and control system was identified, and the benefits of replacing the existing sodium iodide (NaI) detector with an electronically cooled high-purity germanium (HPGe) detector are discussed. The wirescanner system in the ATR canal is utilized after every reactor cycle by the ATR Radiation Measurements Laboratory (RML) to assess the activation of cobalt and nickel dosimeter wires during the cycle. These wires become activated through exposure to thermal and fast neutrons respectively during the irradiation cycle and are highly radioactive upon shutdown. It is for this reason that the wirescanner is used in the ATR canal rather than transporting the dosimeters to another facility. A scoping study was performed to develop a base-line design to ensure that existing capabilities could be replaced with a new system. The new hardware will enable automated measuring of several flux monitor holders without necessitating the removal of the flux wires. In this way, flux wire measurements will be performed with minimal dose to the technicians and will not be limited by canal operations as is presently the case. The new control and acquisition software will be based on commercially available and supported systems that have a wide user-base to provide long-term stability. An electronically cooled HPGe detector will be used to provide high-resolution gamma-ray measurements, an improvement from the low-resolution sodium-iodide detector that is presently deployed. The electronic cooler eliminates the need for liquid nitrogen to cool the detector head. A new collimator has been designed to house the new detector and allow for sufficient counting rates.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Mid-IR UAV-based sensing platform with deep learning to Identify and Quantify Gaseous Emission in Gas Flares

This report details the development and evaluation of a Mid-Infrared (Mid-IR) Unmanned Aerial Vehicle (UAV)-based sensing platform integrated with deep learning algorithms for the identification and quantification of gaseous emissions in gas flares. The project, spearheaded by Omega Optics, Inc., aimed to address environmental monitoring challenges by leveraging advanced photonic technologies and autonomous UAV operations. The research focused on designing, optimizing, and fabricating photonic crystal waveguides and grating couplers to enhance the sensitivity and accuracy of gas detection. A comprehensive drone-based system was developed, featuring a miniaturized sensor, GPS module, and microcontroller communication network for real-time gas concentration monitoring. The system's adaptive sampling algorithm, implemented using the Robot Operating System (ROS), enables autonomous detection and localization of gas emission sources. Preliminary results demonstrate the platform's capability to detect and monitor gas emissions with high precision, cost-effectiveness, and scalability. Future work will expand upon this foundation by introducing 3D wind model-based learning for dynamic environmental conditions and further enhancing the user interface and data processing algorithms to support broader environmental monitoring applications. Overall, this project represents a significant step forward in UAV-based environmental sensing technologies, offering robust solutions for detecting and mitigating the impacts of gaseous emissions on public health and safety.

47 OTHER INSTRUMENTATION↗

HydroForecast Long-term: Improving hydropower’s resilience to climate change through accurate climate-scale

With hydrologic patterns and water availability across the globe shifting due to climate change, advancements in hydrologic prediction systems can help significantly reduce the uncertainties that utilities and water supply entities have in their decision making. Understanding and estimating hydrology at the climate scale is critical for managing water resources under changing climate scenarios. This project focuses on integrating state-of-the-art neural network modeling with downscaled climate projections to deliver the reliable water supply projections decades into the future to meet an urgent need from hydropower operators and water utilities. In this Phase 1 DOE SBIR proposal, we developed and validated a theory-guided neural network model, HydroForecast Long-term, for climate-scale hydrology and implemented the model within existing HydroForecast infrastructure. HydroForecast Long-term combines the most accurate streamflow modeling system with a flexible and scalable data architecture to generate water supply projections out to the year 2100. This report illustrates that we have achieved our four objectives: 1) create a prototype of HydroForecast Long-term, building the neural network prediction model, 2) build an automated data input pipeline that processes large amounts of data from the latest global temperature and precipitation climate models; 3) benchmark the accuracy of the hydrologic model over the recent two decades over a large set of diverse basins, and 4) create a set of output visuals and summary metrics informed by customer feedback that connect the data to critical decision points. This work empowers water users to make data-informed decisions supporting a resilient, renewable-powered grid and water system. The results advance the Department of Energy’s mission by addressing critical gaps in water supply planning under climate change.

13 HYDRO ENERGY↗

EM Physics

Geant4 provides a comprehensive set of electromagnetic (EM) processes and models for electron/positron, gamma and long-lived charged particles, spanning energies from 100 eV to 100 TeV. Covering diverse energy regions often requires multiple models, which can be constructed using pre-packaged or user-defined EM physics constructors. Geant4 also supports detailed low-energy EM physics through models like Livermore, Penelope, and ICRU73, offering extensive data for elements across a wide energy range (250 eV–100 GeV). Application domains include space, medical, and radiobiology simulations. Additionally, Geant4 provides robust options for simulating complex optical photon production and transportation processes, enhancing its versatility in physics research and applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗