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At least 1,369 records · Page 76

XPRESS: eXascale PRogramming Environment and System Software

The XPRESS project is the research and development of a complete software architecture for Exascale computing. The four major R&D thrusts include: 1) an Exascale lightweight kernel operating system (LXK), based on the Kitten operating system (OS), to manage billion way hardware parallelism, management of faults and power, management of global virtual name space, and other features of future system architectures; 2) a runtime system (HPX-5), co-designed with LXK, based on the ParalleX execution model that supports dynamic resource management and task scheduling; 3) system interfaces for interoperability between the runtime system and both the OS and the runtime system (RIOS); 4) compilation strategies and systems to translate MPI and OpenMP legacy codes to a form that can be run with performance at least as good as a native code implementation. The software architecture development has been driven by performance evaluation of mini-applications developed at Department of Energy Co-Design Centers as well as ancillary in-house developed applications and benchmarks. Research on the ParalleX execution model has been driven by the development of formal semantics and model checkers for the execution model. The major components of the software architecture are: ParalleX execution model – guiding principles for co-design of components of the system stack with advances in locality management and task prioritization through introspection; HPX runtime system – support of application dynamic adaptive resource management, task scheduling, and introspective control policies; LXK operating system – lightweight kernel operating system for order-constant scalability and low/no noise to manage resources; RIOS – a realm of Exascale system operation unique in the XPRESS project that includes the relationship between the new generation of lightweight kernel operating systems and runtime system software; XPI advanced programming model – intermediate form and low-level (readable) programming interface reflecting the ParalleX model, providing a target for source-to- source high level parallel language translation, and supporting early direct programming experimentation and measurement; Performance models & metrics – providing parameters and their mutual sensitivities to guide co-design and quantify operational behavior; Legacy migration – ensuring seamless transition of legacy codes and programming methods to the future generation of ParalleX-based Exascale systems; . Experiments and evaluation – critical to determining degree of effectiveness and likelihood of ultimate success as well as guiding corrective design changes to achieve DOE objectives; and Applications – collaborations with Co-Design Centers and other mission critical codes. The exemplar implementation of the ParalleX execution model, HPX-5, has been released along with five fully ported applications (LULESH, HPCG, SSSP, WAMR, and DASHMM) and multiple microbenchmarks. Using these applications, the system architecture demonstrated dynamic load balancing through active migration, legacy code migration, and data-driven approaches to for graph-like applications. Crucially for Exascale and billion way parallelism, the needs and patterns of irregular applications in HPX-5 were addressed using local flow control rather than relying on globally synchronized data structures.

97 MATHEMATICS AND COMPUTING↗

SU-E-QI-14: Quantitative Variogram Detection of Mild, Unilateral Disease in Elastase-Treated Rats

Purpose: Determining the presence of mild or early disease in the lungs can be challenging and subjective. We present a rapid and objective method for evaluating lung damage in a rat model of unilateral mild emphysema based on a new approach to heterogeneity assessment. We combined octree decomposition (used in three-dimensional (3D) computer graphics) with variograms (used in geostatistics to assess spatial relationships) to evaluate 3D computed tomography (CT) lung images for disease. Methods: Male, Sprague-Dawley rats (232 ± 7 g) were intratracheally dosed with 50 U/kg of elastase dissolved in 200 μL of saline to a single lobe (n=6) or with saline only (n=5). After four weeks, 3D micro-CT images were acquired at end expiration on mechanically ventilated rats using prospective gating. Images were masked, and lungs were decomposed to homogeneous blocks of 2×2×2, 4×4×4, and 8×8×8 voxels using octree decomposition. The spatial variance – the square of the difference of signal intensity – between all pairs of the 8×8×8 blocks was calculated. Variograms – graphs of distance vs. variance - were made, and data were fit to a power law and the exponent determined. The mean HU values, coefficient of variation (CoV), and the emphysema index (EI) were calculated and compared to the variograms. Results: The variogram analysis showed that significant differences between groups existed (p<0.01), whereas the mean HU (p=0.07), CoV (p=0.24), and EI (p=0.08) did not. Calculation time for the variogram for a typical 1000 block decomposition was ∼6 seconds, and octree decomposition took ∼2 minutes. Decomposing the images prior to variogram calculation resulted in a ∼700x decrease in time as compared to other published approaches. Conclusions: Our results suggest that the approach combining octree decomposition and variogram analysis may be a rapid, non-subjective, and sensitive imaging-based biomarker for quantitative characterization of lung disease.

60 APPLIED LIFE SCIENCES↗

Eigenfunctions of the magnetospheric radial-diffusion operator

The applicability of eigenfunction methods to the theory of magnetospheric radial diffusion is investigated analytically, with a focus on the operator (Lambda) for radiation-belt and ring-current particles. It is shown that the eigenfunctions of Lambda can be expressed in terms of a linear combination of ordinary Bessel functions of the first and second kinds, and that the solution for the drift-averaged phase-space density can be expressed as the sum of a quasi-static solution and a time-dependent superposition of the eigenfunctions of Lambda. Results for illustrative and practical sample problems are presented in extensive tables and graphs and discussed in detail.

Schulz, Michael↗

RNAV STAR Procedural Adherence

Flight crews and air traffic controllers have reported many safety concerns regarding area navigation standard terminal arrival routes (RNAV STARs). However, our information sources to quantify these issues are limited to subjective reporting and time consuming case-by-case investigations. This work is a preliminary study into the objective performance of instrument procedures and provides a framework to track procedural concepts and assess design functionality. We created a tool and analysis methods for gauging aircraft adherence as it relates to RNAV STARs. This information is vital for comprehensive understanding of how our air traffic behaves. In this exploratory archival study, we mined the performance of 24 major US airports over the preceding three years. Overlaying radar track data on top of RNAV STAR routes provided a comparison between aircraft flight paths and the waypoint positions and altitude restrictions. NASA Ames Supercomputing resources were utilized to perform the data mining and processing. We assessed STARs by lateral transition path (full-lateral), vertical restrictions (full-lateralfull-vertical), and skipped waypoints (skips). In addition, we graphed aircraft altitudes relative to the altitude restrictions and their occurrence rates. Full-lateral adherence was generally greater than Full-lateralfull-vertical, but the difference between the rates was not always consistent. Full-lateralfull-vertical adherence medians of the 2016 procedures ranged from 0 in KDEN (Denver) to 21 in KMEM (Memphis). Waypoint skips ranged from 0 to nearly 100 for specific waypoints. Altitudes restrictions were sometimes missed by systematic amounts in 1000 ft. increments from the restriction, creating multi-modal distributions. Other times, altitude misses looked to be more normally distributed around the restriction. This tool may aid in providing acceptability metrics as well as risk assessment information.

rnav↗

New method for determining heats of combustion of gaseous hydrocarbons

As a spin off of a system developed for monitoring and controlling the oxygen concentration in the Langley 8-foot High Temperature Tunnel, a highly accurate on-line technique was developed for determining heats of combustion of natural gas samples. It is based on measuring the ratio m/n, where m is the (volumetric) flowrate of oxygen required to enrich the carrier air in which the test gas flowing at the rate n is burned, such that the mole fraction of oxygen in the combustion product gases equals that in the carrier air. The m/n ratio is directly related to the heats of combustion of the saturated hydrocarbons present in the natural gas. A measurement of the m/n ratio for the test gas can provide a direct means of determination of its heat of combustion by using the calibration graph relating the m/n values for pure saturated hydrocarbons with their heats of combustion. The accuracy of the technique is determine solely by the accuracy with which the flowrates m and n can be measured and is of the order of 2 percent in the present study. The theoretical principles and experimental results are discussed.

Singh, J. J.↗

Multi-task Parallelism for Robust Pre-training of Graph Foundation Models on Multi-source, Multi-fidelity Atomistic Modeling Data

Graph foundation models using graph neural networks promise sustainable, efficient atomistic modeling. To tackle challenges of processing multi-source, multi-fidelity data during pre-training, recent studies employ multi-task learning, in which shared message passing layers initially process input atomistic structures regardless of source, then route them to multiple decoding heads that predict data-specific outputs. This approach stabilizes pre-training and enhances a model’s transferability to unexplored chemical regions. Preliminary results on approximately four million structures are encouraging, yet questions remain about generalizability to larger, more diverse datasets and scalability on supercomputers. We propose a multi-task parallelism method that distributes each head across computing resources with GPU acceleration. Implemented in the open-source HydraGNN architecture, our method was trained on over 24 million structures from five datasets and tested on the Perlmutter, Aurora, and Frontier supercomputers, demonstrating efficient scaling on all three highly heterogeneous super-computing architectures.

Lupo Pasini, Massimiliano [ORNL] (ORCID:0000000249↗

TORCHE - Toolbox for Reactor Cross-Flow Heat Exchangers

As interest within the scientific community for the development of small modular reactors (SMRs) grows, utilizing compact and cross-flow heat exchangers present many design advantages. Cross-flow configurations of tube bundles allow water, liquid metal, or a molten salt to be contained within the tube side or shell side in an efficient spatial arrangement. The goal of this project is to provide the user with an easy-to-use set of tools for cross-flow heat exchanger design. The tools are intended to require little to no geometric set-up like meshing in a CFD code in order to enable rapid preliminary design and optimization. With this set of simple Python scripts, the user can determine the necessary quantities and correctional factors in order to assess the heat exchanger characteristics. The two characteristics used in designing novel and efficient heat exchangers incorporated into this work currently are pressure drop and heat transfer coefficients. In support of these efforts, the literature has been scoured for sources of experimental data and proposed methods for calculating pressure drop and heat transfer in cross-flow tube banks. Several empirical correlations and methodologies for calculating pressure drop and heat transfer incorporated into the Toolbox for Reactor Cross-Flow Heat Exchangers (TORCHE). TORCHE is an expansion on the cross-flow pressure drop scripts reported by Haefner et al.. Presented in this summary is a synopsis of the empirical correlations and methodologies of pressure drops and heat transfer coefficient. A validation effort of these models is also presented to provide confidence in the implementation. For this validation of TORCHE, experimental data has been gathered and extracted from graphs in the literature. Error bars were not reported in the experimental data used in this summary and therefore is not included in the analysis.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Adiabatic Quantum Programming: Minor Embedding With Hard Faults

Adiabatic quantum programming defines the time-dependent mapping of a quantum algorithm into the hardware or logical fabric. An essential programming step is the embedding of problem-specific information into the logical fabric to define the quantum computational transformation. We present algorithms for embedding arbitrary instances of the adiabatic quantum optimization algorithm into a square lattice of specialized unit cells. Our methods are shown to be extensible in fabric growth, linear in time, and quadratic in logical footprint. In addition, we provide methods for accommodating hard faults in the logical fabric without invoking approximations to the original problem. These hard fault-tolerant embedding algorithms are expected to prove useful for benchmarking the adiabatic quantum optimization algorithm on existing quantum logical hardware. We illustrate this versatility through numerical studies of embeddabilty versus hard fault rates in square lattices of complete bipartite unit cells.

graph theory↗

Design and simulation of a SiPM-on-tile ZDC for the future EIC, and its performance with graph neural networks

We present a design for a high-granularity zero-degree calorimeter (ZDC) for the upcoming Electron-Ion Collider (EIC). The design uses SiPM-on-tile technology and features a novel staggered-layer arrangement that improves spatial resolution. To fully leverage the design’s high granularity and non-trivial geometry, we employ graph neural networks (GNNs) for energy and angle regression as well as signal classification. The GNN-boosted performance metrics meet, and in some cases, significantly surpass the requirements set in the report on science requirements and detector requirements for the EIC (Yellow Report), laying the groundwork for enhanced measurements that will facilitate a wide physics program. Our studies show that GNNs can significantly enhance the performance of high-granularity CALICE-style calorimeters by automating and optimizing the software compensation algorithms required for these systems. This improvement holds true even in the case of complicated geometries that pose challenges for image-based AI/ML methods.

Calorimeter↗

Data traffic reduction schemes for sparse Cholesky factorizations

Load distribution schemes are presented which minimize the total data traffic in the Cholesky factorization of dense and sparse, symmetric, positive definite matrices on multiprocessor systems with local and shared memory. The total data traffic in factoring an n x n sparse, symmetric, positive definite matrix representing an n-vertex regular 2-D grid graph using n (sup alpha), alpha is equal to or less than 1, processors are shown to be O(n(sup 1 + alpha/2)). It is O(n(sup 3/2)), when n (sup alpha), alpha is equal to or greater than 1, processors are used. Under the conditions of uniform load distribution, these results are shown to be asymptotically optimal. The schemes allow efficient use of up to O(n) processors before the total data traffic reaches the maximum value of O(n(sup 3/2)). The partitioning employed within the scheme, allows a better utilization of the data accessed from shared memory than those of previously published methods.

Naik, Vijay K.↗

Understanding the effect of density functional choice and van der Waals treatment on predicting the binding configuration, loading, and stability of amine-grafted metal organic frameworks

Metal organic frameworks (MOFs) are crystalline, three-dimensional structures with high surface areas and tunable porosities. Made from metal nodes connected by organic linkers, the exact properties of a given MOF are determined by node and linker choice. MOFs hold promise for numerous applications, including gas capture and storage. M2(4,4′-dioxidobiphenyl-3,3′-dicarboxylate)—henceforth simply M2(dobpdc), with M = Mg, Mn, Fe, Co, Ni, Cu, or Zn—is regarded as one of the most promising structures for CO2 capture applications. Further modification of the MOF with diamines or tetramines can significantly boost gas species selectivity, a necessity for the ultra-dilute CO2 concentrations in the direct-air capture of CO2. There are countless potential diamines and tetramines, paving the way for a vast number of potential sorbents to be probed for CO2 adsorption properties. The number of amines and their configuration in the MOF pore are key drivers of CO2 adsorption capacity and kinetics, and so a validation of computational prediction of these quantities is required to suitably use computational methods in the discovery and screening of amine-functionalized sorbents. In this work, we study the predictive accuracy of density functional theory and related calculations on amine loading and configuration for one diamine and two tetramines. In particular, we explore the Perdew–Burke–Ernzerhof (PBE) functional and its formulation for solids (PBEsol) with and without the Grimme-D2 and Grimme-D3 pairwise corrections (PBE+D2/3 and PBEsol+D2/3), two revised PBE functionals with the Grimme-D2 and Grimme-D3 pairwise corrections (RPBE+D2/3 and revPBE+D2/3), and the nonlocal van der Waals correlation (vdW-DF2) functional. We also investigate a universal graph deep learning interatomic potential’s (M3GNet) predictive accuracy for loading and configuration. These results allow us to identify a useful screening procedure for configuration prediction that has a coarse component for quick evaluation and a higher accuracy component for detailed analysis. Our general observation is that the neural network-based potential can be used as a high-level and rapid screening tool, whereas PBEsol+D3 gives a completely qualitatively predictive picture across all systems studied, and can thus be used for high accuracy motif predictions. We close by briefly exploring the predictions of relative thermal stability for the different functionals and dispersion corrections.

Chemistry↗

LENS: Learning Enabled Network Synthesis

RTRC and UMD have developed novel machine learning based methods under the ARPA-E DIFFERENTIATE program for rapid acceleration of hypothesis generation in complex architecture design spaces involving both discrete choices of component inclusion and interconnection and continuous parametric decisions. The project named Learning Enabled Network Synthesis (LENS) further demonstrated the developed methods on challenging electrical power converter design problems by identifying the most suitable circuit topologies and simultaneously selecting the most appropriate components to achieve optimized design of power converter with improved performances. We demonstrated that LENS could enable exploration of very large design space of circuit topologies and components by addressing the limitations of conventional design process in non-linear, high switching speed, multi-dimensional power converter design and optimization. The key innovation developed in LENS is the seamless integration of statistical learning and logical reasoning techniques and building on the individual strengths of these techniques for rapid hypothesis discovery. The main component of LENS comprises of: 1) Graph Reasoning Engine (GRE) to enforce composition rules that rapidly reject all discrete architectures that are composed incorrectly and generates an adaptive database of feasible designs which can be used by ML modules, 2) Graph Generative Learning module which is a deep neural network based generative model for graph architectures which can enable design space exploration beyond the dataset generated by the GRE, 3) Graph Reduced Order Model (ROM) for graph domains for accelerating computation of output metrics, and 4) Active learning and Rule Discovery module for sample efficient learning and extracting logical rules from the learned ML models which will be integrated in the GRE to enhance the filtering effectiveness. LENS approach can be applied to any design domains where designs can be represented as multi-attribute graphs. The LENS team integrated the various technical innovations listed above into an optimization pipeline and exercised the optimization pipeline on the converter design problem. The LENS project demonstrated that the developed AI/ML technologies can be used to generate novel converter circuits >45x faster than experts on chosen use-cases. This can enable faster design space exploration and identification of new designs which are not considered by experts due to the increasing design space complexity. This has significant potential impact on the public and energy needs of the country. It is currently estimated that 30% of all electrical powers generated passes through power converters. The future estimate is that 80% of all power generated would be passing through converters. LENS fills a critical gap in this space since by accelerating the design process the designers would be able to generate more efficient converters which can lead to significant energy savings for the country.

42 ENGINEERING↗

Community detection and unveiling of hierarchy in networks: a density-based clustering approach

Abstract The unveiling of communities within a network or graph, and the hierarchization of its members that results is of utmost importance in areas ranging from social to biochemical networks, from electronic circuits to cybersecurity. We present a statistical mechanics approach that uses a normalized Gaussian function which captures the impact of a node within its neighborhood and leads to a density-ranking of nodes by considering the distance between nodes as punishment. A hill-climbing procedure is applied to determine the density attractors and identify the unique parent (leader) of each member as well as the group leader. This organization of the nodes results in a tree-like network with multiple clusters, the community tree. The method is tested using synthetic networks generated by the LFR benchmarking algorithm for network sizes between 500 and 30,000 nodes and mixing parameter between 0.1 and 0.9 . Our results show a reasonable agreement with the LFR results for low to medium values of the mixing parameter and indicate a very mild dependence on the size of the network.

Felfli, Zineb (ORCID:0000000275294635)↗

Learning Distribution Grid Topologies: A Tutorial

Unveiling feeder topologies from data is of paramount importance to advance situational awareness and proper utilization of smart resources in power distribution grids. This tutorial summarizes, contrasts, and establishes useful links between recent works on topology identification and detection schemes that have been proposed for power distribution grids. The primary focus is to highlight methods that overcome the limited availability of measurement devices in distribution grids, while enhancing topology estimates using conservation laws of power-flow physics and structural properties of feeders. Grid data from phasor measurement units or smart meters can be collected either passively in the traditional way, or actively, upon actuating grid resources and measuring the feeder's voltage response. Analytical claims on feeder identifiability and detectability are reviewed under disparate meter placement scenarios. Such topology learning claims can be attained exactly or approximately so via algorithmic solutions with various levels of computational complexity, ranging from least-squares fits to convex optimization problems, and from polynomial-time searches over graphs to mixed-integer programs. Although the emphasis is on radial single-phase feeders, extensions to meshed and/or multiphase circuits are sometimes possible and discussed. Here this tutorial aspires to provide researchers and engineers with knowledge of the current state-of-the-art in tractable distribution grid learning and insights into future directions of work.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Synthesizing 3D Surfaces from Parameterized Strip Charts

We believe 3D information visualization has the power to unlock new levels of productivity in the monitoring and control of complex processes. Our goal is to provide visual methods to allow for rapid human insight into systems consisting of thousands to millions of parameters. We explore this hypothesis in two complex domains: NASA program management and NASA International Space Station (ISS) spacecraft computer operations. We seek to extend a common form of visualization called the strip chart from 2D to 3D. A strip chart can display the time series progression of a parameter and allows for trends and events to be identified. Strip charts can be overlayed when multiple parameters need to visualized in order to correlate their events. When many parameters are involved, the direct overlaying of strip charts can become confusing and may not fully utilize the graphing area to convey the relationships between the parameters. We provide a solution to this problem by generating 3D surfaces from parameterized strip charts. The 3D surface utilizes significantly more screen area to illustrate the differences in the parameters and the overlayed strip charts, and it can rapidly be scanned by humans to gain insight. The selection of the third dimension must be a parallel or parameterized homogenous resource in the target domain, defined using a finite, ordered, enumerated type, and not a heterogeneous type. We demonstrate our concepts with examples from the NASA program management domain (assessing the state of many plans) and the computers of the ISS (assessing the state of many computers). We identify 2D strip charts in each domain and show how to construct the corresponding 3D surfaces. The user can navigate the surface, zooming in on regions of interest, setting a mark and drilling down to source documents from which the data points have been derived. We close by discussing design issues, related work, and implementation challenges.

Robinson, Peter I.↗

Adaptive Sampling Algorithms for Probabilistic Risk Assessment of Nuclear Simulations

Nuclear simulations are often computationally expensive, time-consuming, and high-dimensional with respect to the number of input parameters. Thus exploring the space of all possible simulation outcomes is infeasible using finite computing resources. During simulation-based probabilistic risk analysis, it is important to discover the relationship between a potentially large number of input parameters and the output of a simulation using as few simulation trials as possible. This is a typical context for performing adaptive sampling where a few observations are obtained from the simulation, a surrogate model is built to represent the simulation space, and new samples are selected based on the model constructed. The surrogate model is then updated based on the simulation results of the sampled points. In this way, we attempt to gain the most information possible with a small number of carefully selected sampled points, limiting the number of expensive trials needed to understand features of the simulation space. We analyze the specific use case of identifying the limit surface, i.e., the boundaries in the simulation space between system failure and system success. In this study, we explore several techniques for adaptively sampling the parameter space in order to reconstruct the limit surface. We focus on several adaptive sampling schemes. First, we seek to learn a global model of the entire simulation space using prediction models or neighborhood graphs and extract the limit surface as an iso-surface of the global model. Second, we estimate the limit surface by sampling in the neighborhood of the current estimate based on topological segmentations obtained locally. Our techniques draw inspirations from topological structure known as the Morse-Smale complex. We highlight the advantages and disadvantages of using a global prediction model versus local topological view of the simulation space, comparing several different strategies for adaptive sampling in both contexts. One of the most interesting models we propose attempt to marry the two by obtaining a coarse global representation using prediction models, and a detailed local representation based on topology. Our methods are validated on several analytical test functions as well as a small nuclear simulation dataset modeled after a simplified Pressurized Water Reactor.

97 MATHEMATICS AND COMPUTING↗

Determining the Most Influencing Medical Conditions in MEDPRAT’s SIN Directed Graph

INTRODUCTION: The Susceptibility Inference Network (SIN) is a network of medical conditions, part of the Medical Extensible Probabilistic Risk Assessment Tool (MEDPRAT) developed by NASA to assess human health and medical risk to space exploration missions. The SIN is subject matter expert informed and acts as a prototype that provides relationships and dependencies between events modeled by MEDPRAT. Each vertex in the SIN has a weight which evaluates the severity of having the condition regardless of the progression from or to that condition. In this presentation, we consider two statistics to measure that stand alone risk: Quality Time Lost (QTL) and Loss of Crew Life (LOCL). Our goal is to identify the medical conditions that contribute the most to crew members QTL and LOCL risks due to progression of conditions in the network. We investigate how different computation parameters result in different condition rankings and address the choice of parameters that allows appropriate interventions to ensure space mission success. METHODS: The Katz score, one of many centrality measures created for ranking purposes in network analysis, takes into account all possible walks through the network, penalizing each additional step in a walk by a factor α called the Katz parameter. The literature does not provide specific values for the choice of α. We derive an analytical relationship between α and the maximum path length which has influence on the Katz score and ranking. Based on the probability of progression of each condition in the SIN, we identify that maximum path length of interest and calculate α that is then used in the Katz formula to rank the conditions in the SIN. RESULTS AND CONCLUSION: The effective probabilities of the SIN matrix generally fall below 10−6, which is below the level of the least influencing condition in the set. This corresponds to the probability of at most six consecutive progressions of a condition. Consequently, we calculate the Katz Parameter α and get 0.32. We rank the medical conditions and find that Acute Radiation Symptom is the condition the most prone to contribute to quality time loss due to progression.

risk analysis↗

Diffusion and stochastic island generation in the magnetic field line random walk

The cross-field diffusion of field lines in stochastic magnetic fields described by the 2D+slab model is studied using a semi-analytic statistical approach, the decorrelation trajectory method. We show that field line trapping and the associated stochastic magnetic islands strongly influence the diffusion coefficients, leading to dependences on the parameters that are different from the quasilinear and Bohm regimes. A strong amplification of the diffusion is produced by a small slab field in the presence of trapping. The diffusion regimes are determined and the corresponding physical processes are identified.

79 ASTRONOMY AND ASTROPHYSICS↗