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At least 487 records · Page 27

Dataset of Generative AI Workload Power Profiles

This dataset provides a collection of high-resolution (5/10 Hz or every 0.2/0.1 seconds) power consumption profiles for generative artificial intelligence (GenAI) workloads executed on NLR's High Performance Computing (HPC) platform Kestrel. The dataset also includes examples of representative whole-facility power profiles generated using a bottom-up, event-driven, data center energy model . This dataset is designed to support research in energy modeling, infrastructure planning, energy system integration, and sustainability analysis for AI-driven computing systems. The dataset captures time-resolved electrical power measurements across a diverse set of configurations, including variations in job type (inference vs. training), workload (LLM vs. image generation), datasets, and number of compute nodes. Power traces are provided in a standardized format and include both raw/instantaneous and aggregated files. Each profile is accompanied by metadata describing workload parameters, enabling reproducibility and cross-study comparison. The dataset is intended for use in applications such as data center infrastructure planning, energy modeling, demand response and grid impact studies, and development and validation of system-level simulation tools. By making these workload-specific power profiles publicly available, this dataset aims to address the current lack of open, empirical energy data for generative AI systems and to facilitate transparent, reproducible research on the energy and environmental impacts of large-scale AI deployment. If you use this dataset, please cite the associated publication: Vercellino et al., “Measurement of Generative AI Workload Power Profiles for Whole-Facility Data Center Infrastructure Planning,” arXiv:2604.07345 (2026).

97 MATHEMATICS AND COMPUTING↗

Ligand-Based Compound Activity Prediction via Few-Shot Learning

Predicting the activities of new compounds against biophysical or phenotypic assays based on the known activities of one or a few existing compounds is a common goal in early stage drug discovery. This problem can be cast as a “few-shot learning” challenge, and prior studies have developed few-shot learning methods to classify compounds as active versus inactive. However, the ability to go beyond classification and rank compounds by expected affinity is more valuable. We describe Few-Shot Compound Activity Prediction (FS-CAP), a novel neural architecture trained on a large bioactivity data set to predict compound activities against an assay outside the training set, based on only the activities of a few known compounds against the same assay. Our model aggregates encodings generated from the known compounds and their activities to capture assay information and uses a separate encoder for the new compound whose activity is to be predicted. The new method provides encouraging results relative to traditional chemical-similarity-based techniques as well as other state-of-the-art few-shot learning methods in tests on a variety of ligand-based drug discovery settings and data sets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

An Exploratory Data Mining Investigation for Constructing a Publicly Sourced Dataset of Foreign Hypersonic Tests

This document details a data mining exercise that resulted in an exploratory dataset of publicly reported foreign (non-US) hypersonic vehicle test events. Using a combination of targeted English language searches and country-specific queries, the study aggregates information from digital news media, official press releases, and social media posts. The resulting list of events captures the publicly available accounts of foreign hypersonic tests, although it does not represent an exhaustive record. Limitations such as inconsistent reporting, translation challenges, and the inherently provisional nature of open-source data are acknowledged. This dataset serves as an initial reference point for further inquiries into high-speed atmospheric phenomena and may facilitate future efforts to correlate these events with geophysical measurements.

33 ADVANCED PROPULSION SYSTEMS↗

Tethys Water Demand Data

U.S. water demand varies sharply by sector and region as land use, population, weather patterns, and economic activity co-evolve. High-resolution water demand data is required to capture these dynamics, support integrated energy-water-land modeling, and local-to-regional water scarcity assessments. This dataset contains gridded (1/8 degree), monthly, multi-sector water demand dataset for the contiguous United States (CONUS) covering 1980-2100 across eight future scenarios of human-Earth system change. The dataset covers irrigation, thermoelectric, municipal (public-supply and domestic), livestock, manufacturing, and mining demands, separately for withdrawals and consumption, and includes per-cell renewable vs. non-renewable water source attributions. The dataset is validated against the latest USGS 2010-2020 water-use data for the three largest water demand sectors (Domestic, Electricity, and Irrigation), with correlations ranging from 0.73-0.95 at the HUC6 scale. The two datasets largely agree on an aggregate basis with per-sector bias falling within +/-7%, but they disagree on the spatial allocation of water with individual HUC6 basins having normalized RMSE from 68-171% and median absolute percent difference from 37-86%. This dataset advances prior global products by combining state-resolved sectoral demands from GCAM-USA, future power-plant siting from the CERF model, and scenario-consistent high-resolution climate and population forcing data across the eight scenarios.

GCAM-USA↗

Ionic Associations and Hydration in the Electrical Double Layer of Water-in-Salt Electrolytes

Water-in-Salt-Electrolytes (WiSEs) are an exciting class of concentrated electrolytes finding applications in energy storage devices because of their expanded electrochemical stability window, good conductivity and cation transference number, and fire-extinguishing properties. These distinct properties are thought to originate from the presence of an anion-dominated ionic network and interpenetrating water channels for cation transport, which indicates that associations in WiSEs are crucial to understanding their properties. Currently, associations have mainly been investigated in the bulk, while little attention has been given to the electrolyte structure near electrified interfaces. Here, we develop a theory for the electrical double layer (EDL) of WiSEs, where we consistently account for the thermoreversible associations of species into Cayley tree aggregates. The theory predicts an asymmetric structure of the EDL. At negative voltages, hydrated Li + dominates, and cluster aggregation is initially slightly enhanced before disintegration at larger voltages. At positive voltages, when compared to the bulk, clusters are strictly diminished. Performing atomistic molecular dynamics (MD) simulations of the EDL of WiSE provides EDL data for validation and bulk data for parametrization of our theory. Validating the predictions of our theory against MD showed good qualitative agreement. Furthermore, we performed electrochemical impedance measurements to determine the differential capacitance of the studied LiTFSI WiSE and also found reasonable agreement with our theory. Overall, the developed approach can be used to investigate ionic aggregation and solvation effects in the EDL, which, among other properties, can be used to understand the precursors for solid-electrolyte interphase formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Performance Year 1 Technical Report - OPEN COG Grid: Extendable Coherent Models-Datasets for Cognitive Power Grids

The OPEN COG Grid project is a collaborative effort between LLNL, NREL, and Texas A&M University (TAMU) to develop synthetic power system datasets that (i) contain all technical information that would be available in a real system, allowing to conduct studies ranging from dynamic simulation to long term planning studies; ii) are accessible to researchers from the broader data sciences community, as oppossed to power system experts only; and (iii) This report summarizes the work conducted during the first 15 months of execution of the project. These activities encompassed: 1. Conduct a survey of existing open data sets and open source power systems simulators, their supported use cases, and accessibility (Chapter 1). 2. Define a new extensible specification for power system data, covering all parameters necessary for most computational use cases (Chapter 2). 3. Collecting real technical system data to complete missing parameters in existing open source datasets (Chapter 3). 4. Develop models that capture the behavior of emergent actors in power grids, neglected by existing datasets; aggregated residential demand response (Chapter 4) and demand response of cryptocurrency miners (Chapter 5). 5. Collect detailed spatial information on distributed energy resources, particular, solar photovoltaic facilities (Chapter 6). The following chapters provide detailed descriptions of these tasks, the assumptions taken, and their findings. In conducting these tasks, the project team produced: two (accepted) conference papers; one journal paper under submission; one draft journal paper pending submission; released one repository with the developed power system data specification, with documentation and examples; and one extended dataset for the Texas power grid under review for release. The team hopes these contributions will enhance access to power system data and remove barriers to the development of new computational techniques for power systems, particularly, those inspired by cognitive sciences.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Crystal Structures of Diaryl Hydrazone and Sulfone Stabilizers in Complex with an Amyloidogenic Light Chain Reveal an Alternate Ligand‐Binding Cavity

Abstract Stabilization of amyloidogenic immunoglobulin light chains (LCs) by binding of small molecule “kinetic stabilizers” is under development as a novel treatment for light chain amyloidosis. From a high‐throughput screen, we previously identified 16 full‐length (FL) LC stabilizers from five distinct chemotypes. We then obtained structural biological information on two classes of hits, coumarins and hydantoins, revealing that both chemotypes bind to a pocket at the V L −V L interface of the FL LC dimer. Here, we report crystal structures of three screening hits from two other chemotypes, diaryl hydrazones and sulfones, in complex with an amyloidogenic FL LC. While two of these hits bind to the previously identified pocket, one diaryl hydrazone binds to a different pocket bisected by the C 2 symmetry axis of the dimer. These data further expand on the FL LC stabilizer‐binding surface that could be used in design of more potent FL LC aggregation inhibitors.

Chemistry↗

Analysis of digitized herbarium records and community science observations provides a glimpse of downy mildew species diversity of North America, reveals potentially undescribed species, and documents the need for continued digitization and collecting

Downy mildew diseases caused by Peronosporaceae cause significant crop losses globally, with several emerging and resurgent threats in recent decades. Biodiversity data from digitized herbarium specimens provide an opportunity to develop a baseline census of species diversity, however, these resources may represent aggregations of nonrandom and opportunistic collecting efforts, which could lead to spurious results. Here, the MyCoPortal census of digitized herbarium records for downy mildew species collected from North America 1800 to present were analyzed. From 9838 unique records, 196 species were identified, reflecting ~28% of known species diversity. Temporal and geographic collecting biases were observed, with 90% of the collections made prior to 1960 and the efforts of six “super-collectors” accounting for 25% of the collections. The presence of 50–100 undescribed species in North America was inferred from the records. Together, these results highlight the need for continued downy mildew collections, taxonomic research and digitization efforts.

59 BASIC BIOLOGICAL SCIENCES↗

Ultrasonic characterization of material heterogeneities in stainless steel components produced by laser powder bed fusion

We introduce pulse-echo ultrasound as a method for characterizing the impact of powder bed fusion parameters on the properties of additively manufactured stainless-steel components, their material anisotropy, and location-dependent heterogeneity. Our results indicate that accurate characterization requires careful selection of ultrasonic propagation paths, which must consider the direction of additive layering, variations in processing parameters, and the component's geometry. We employed two distinct methods to estimate material properties from ultrasonic data: One assumes isotropy, while the other accounts for anisotropic interactions during the propagation of elastic waves. When applied to samples fabricated with laser energy densities ranging from 24 to 42 J/mm³ , these methods revealed transverse isotropy and weak anisotropy (quantified by small Thomsen parameters, ε = 0.0651 and γ = 0.0092) and less than a ∼6 % change in acoustic impedance. The assumption of isotropy, in this case, leads to small errors (less than 4 % or 1 % for Young's modulus in the build or transverse directions) when estimating orthotropic material properties using ultrasonic data measured along just two orthogonal directions, one of which must align with the build direction. By comparing ultrasonic measurements — which aggregate the spatial variability in material properties along the length of elastic wave propagation into a single value — with localized measurements obtained from surface nanoindentation, we uncovered and spatially profiled significant differences between the surface and interior properties. Specifically, the surface Young's modulus decreased from approximately 210 GPa to 180 GPa within a depth of about 3 mm. We attribute this surface-localized heterogeneity in PBF-fabricated components to distinct thermal histories experienced by the surface and interior regions. Collectively, the results of this study establish a framework for the ultrasonic characterization of material heterogeneity and anisotropy in material properties and demonstrate its application in additively manufactured metal components.

36 MATERIALS SCIENCE↗

Directed Evolution Reveals the Functional Sequence Space of an Adenylation Domain Specificity Code

Nonribosomal peptides are important natural products biosynthesized by nonribosomal peptide synthetases (NRPSs). Adenylation (A) domains of NRPSs are highly specific for the substrate they recognize. This recognition is determined by 10 residues in the substrate-binding pocket, termed the specificity code. This finding led to the proposal that nonribosomal peptides could be altered by specificity code swapping. Unfortunately, this approach has proven, with few exceptions, to be unproductive; changing the specificity code typically results in broadened specificity or poor function. To enhance our understanding of A domain substrate selectivity, we carried out a detailed analysis of the specificity code from the A domain of EntF, an NRPS involved in enterobactin biosynthesis in Escherichia coli. Using directed evolution and a genetic selection, we determined which sites in the code have strict residue requirements and which are tolerant of variation. We showed that the EntF A domain, and other l-Ser-specific A domains, have a functional sequence space for l-Ser recognition, rather than a single code. This functional space is more expansive than the aggregate of all characterized l-Ser-specific A domains: we identified 152 new l-Ser specificity codes. Together, our data provide essential insights into how to overcome the barriers that prevent rational changes to A domain specificity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The Phase-2 Upgrade of the CMS Data Acquisition

The High Luminosity LHC (HL-LHC) will start operating in 2027 after the third Long Shutdown (LS3), and is designed to provide an ultimate instantaneous luminosity of 7:5 × 10$^{34}$ cm$^{-2}$ s$^{-1}$, at the price of extreme pileup of up to 200 interactions per crossing. The number of overlapping interactions in HL-LHC collisions, their density, and the resulting intense radiation environment, warrant an almost complete upgrade of the CMS detector. The upgraded CMS detector will be read out by approximately fifty thousand highspeed front-end optical links at an unprecedented data rate of up to 80 Tb/s, for an average expected total event size of approximately 8 - 10 MB. Following the present established design, the CMS trigger and data acquisition system will continue to feature two trigger levels, with only one synchronous hardware-based Level-1 Trigger (L1), consisting of custom electronic boards and operating on dedicated data streams, and a second level, the High Level Trigger (HLT), using software algorithms running asynchronously on standard processors and making use of the full detector data to select events for offline storage and analysis. The upgraded CMS data acquisition system will collect data fragments for Level-1 accepted events from the detector back-end modules at a rate up to 750 kHz, aggregate fragments corresponding to individual Level- 1 accepts into events, and distribute them to the HLT processors where they will be filtered further. Events accepted by the HLT will be stored permanently at a rate of up to 7.5 kHz. This paper describes the baseline design of the DAQ and HLT systems for the Phase-2 of CMS.

Badaro, Gilbert↗

LungMAP Portal Ecosystem: Systems-level Exploration of the Lung

An improved understanding of the human lung necessitates advanced systems models informed by an ever-increasing repertoire of molecular omics, cellular, imaging, and pathological datasets. To centralize and standardize information across broad lung research efforts we expanded the LungMAP.net website into a new gateway portal. This portal connects a broad spectrum of research networks, bulk and single-cell multi-omics data and a diverse collection of image data that span mammalian lung development, and disease. The data are standardized across species and technologies using harmonized data and metadata models that leverage recent advances including those from the Human Cell Atlas, diverse ontologies, and the LungMAP CellCards initiative. To cultivate future discoveries, we have aggregated a diverse collection of single-cell atlases for multiple species (human, rhesus, mouse), to enable consistent queries across technologies, cohorts, age, disease, and drug treatment. These atlases are provided as independent and integrated queryable datasets, with an emphasis on dynamic visualization, figure generation, re-analysis, cell-type curation, and automated reference-based classification of user-provided single-cell genomics datasets (Azimuth). Finally, as this resource grows, we intend to increase the breadth of available interactive interfaces, supported data types, data portals and datasets from LungMAP and external research efforts.

59 BASIC BIOLOGICAL SCIENCES↗

PLA Renewable Bio Polymer Based Solid-State Gamma Radiation Detector-Dosimeter for Biomedical and Nuclear Industry Applications

Polylactic acid (PLA) as a “green,” renewable corn-soy based polymer resin was assessed as a novel solid-state detector for rapid-turnaround gamma radiation dosimetry in the 1–100 kGy range–of significant interest in biomedical and general nuclear industry applications. Co-60 was used as the source of gamma photons. It was found that PLA resin responds well in terms of rheology and porosity metrics with an absorbed gamma dose (Dg). In this work, rheological changes were ascertained via measuring the differential mass loss ratio (MLR) of irradiated PLA placed within PTFE-framed (40 mm × 20 mm × 0.77 mm) cavities bearing ~0.9 g of PLA resin and pressed for 12–16 min in a controlled force hot press under ~6.6 kN loading and platens heated to 227 °C for the low Dg range: 0–11 kGy; and to 193 °C for the extended Dg range: 11–120 kGy. MLR varied quadratically from 0.05 to ~0.2 (1σ ~ 0.007) in the 0–11 kGy experiments, and from 0.05 to ~0.5 (1σ ~0.01) in the 0–120 kGy experiments. Rheological changes from gamma irradiation were modeled and simultaneously correlated with void-pocket formations, which increase with Dg. A single PLA resin bead (~0.04 g) was compressed 5 min at 216 °C in 0–16 kGy experiments, and compressed 2 min at 232 °C in the 16–110 kGy experiments, to form sturdy ~100 µm thick wafers in the same press. Aggregate coupon porosity was then readily measurable with conventional optical microscope imaging and analyzed with standard image processing; this provided complementary data to MLR. Average porosity vs. dose varied quadratically from ~0 to ~15% in the 0–16 kGy range and from ~0 to ~18% over the 16–114 kGy range. These results provide evidence for utilizing “green”/renewable (under $0.01) PLA resin beads for rapid and accurate (+/-5–10%) gamma dosimetry over a wide 0–120 kGy range, using simple to deploy mass and void measuring techniques using common laboratory equipment.

61 RADIATION PROTECTION AND DOSIMETRY↗

A Data-Driven Pivot-Point-Based Time-Series Feeder Load Disaggregation Method

The load profile at a feeder-head is usually known to utility engineers while the nodal load profiles are not. However, the nodal load profiles are increasingly important for conducting time-series analysis in distribution systems. Therefore, in this paper, we present a pivot-point based, two-stage feeder load disaggregation algorithm using smart meter data. The two stages are load profile selection (LPS) and load profile allocation (LPA). In the LPS stage, a random load profile selection process is first executed to meet the load diversity requirement. Then, a few pairs of pivot points are selected as the matching targets. After that, a matching algorithm will run repetitively to select one load profile at a time for matching the reference load profile at the pivot points. In the LPA stage, the LPS selected load profiles are allocated to each load node on the feeder considering distribution transformer loading limits, load composition, and square-footage. The proposed method is validated using actual data collected in a North Carolina service area. Finally, simulation results show that the proposed method can generate a unique load shape for each load node while match the shape of their aggregated profile with the actual feeder head load profile.

42 ENGINEERING↗

Graph-Based Prediction of Spatio-Temporal Vaccine Hesitancy From Insurance Claims Data

Growing vaccine hesitancy is contributing to the decline in immunization rates for highly contagious, vaccine-preventable childhood diseases. Therefore, there has been a significant interest in understanding how hesitancy is spreading at higher spatio-temporal resolutions, enabling more targeted interventions. Motivated by this, we study the problem of prediction of vaccine hesitancy at the ZIP Code level, referred to as the VaxHesitancy problem. A significant challenge for this problem is the lack of high-resolution data that indicates hesitancy. Here, we develop a hybrid VaxHesSTL framework that combines a Graph Neural Network (GNN) and a Recurrent Neural Network (RNN) to address the VaxHesitancy problem. The GNN uses a ZIP Code-level network to capture spatial signals from neighboring areas, while the RNN models the temporal dynamics present in the data. We train and evaluate VaxHesSTL using a large dataset, namely the All-Payer Claims Databases (APCD), for Virginia, consisting of insurance claims from over five million individuals for six years. We find that an aggregated contact network or graph, developed from a detailed activity-based population network, plays an important role in the performance of VaxHesSTL, compared to graph models based solely on spatial proximity. Experiments demonstrate that VaxHesSTL outperforms a range of state-of-the-art baselines, which rely solely on historical time series data without accounting for spatial relationships. Since hesitancy data at higher spatial resolution is often unavailable or hard to get, we incorporate an active learning approach with our VaxHesSTL framework to optimize the training set without compromising the prediction performance. We find that hesitancy data for only 18% of ZIP Codes selected by active learning allows us to forecast hesitancy for all the ZIP Codes in the Virginia.

60 APPLIED LIFE SCIENCES↗

Inverse Compton emission from millisecond pulsars in the Galactic bulge

Analyses of Fermi Gamma-Ray Space Telescope data have revealed a source of excess diffuse gamma rays towards the Galactic center that extends up to roughly ±20 degrees in latitude. The leading theory postulates that this GeV excess is the aggregate emission from a large number of faint millisecond pulsars (MSPs). The electrons and positrons (e ± ) injected by this population could produce detectable inverse-Compton (IC) emissions by up-scattering ambient photons to gamma-ray energies. In this work, we calculate such IC emissions using galprop. A triaxial three-dimensional model of the bulge stars obtained from a fit to infrared data is used as a tracer of the putative MSP population. This model is compared against one in which the MSPs are spatially distributed as a Navarro-Frenk-White squared profile. We show that the resulting spectra for both models are indistinguishable, but that their spatial morphologies have salient recognizable features. Furthermore, the IC component above ~TeV energies carries information on the spatial morphology of the injected e ± . Such differences could potentially be used by future high-energy gamma-ray detectors such as the Cherenkov Telescope Array to provide a viable multiwavelength handle for the MSP origin of the GeV excess.

79 ASTRONOMY AND ASTROPHYSICS↗

Two-Stream Multi-Channel Convolutional Neural Network for Multi-Lane Traffic Speed Prediction Considering Traffic Volume Impact

Traffic speed prediction is a critically important component of intelligent transportation systems. Recently, with the rapid development of deep learning and transportation data science, a growing body of new traffic speed prediction models have been designed that achieved high accuracy and large-scale prediction. However, existing studies have two major limitations. First, they predict aggregated traffic speed rather than lane-level traffic speed; second, most studies ignore the impact of other traffic flow parameters in speed prediction. To address these issues, the authors propose a two-stream multi-channel convolutional neural network (TM-CNN) model for multi-lane traffic speed prediction considering traffic volume impact. In this model, the authors first introduce a new data conversion method that converts raw traffic speed data and volume data into spatial–temporal multi-channel matrices. Then the authors carefully design a two-stream deep neural network to effectively learn the features and correlations between individual lanes, in the spatial–temporal dimensions, and between speed and volume. Accordingly, a new loss function that considers the volume impact in speed prediction is developed. A case study using 1-year data validates the TM-CNN model and demonstrates its superiority. This paper contributes to two research areas: (1) traffic speed prediction, and (2) multi-lane traffic flow study.

97 MATHEMATICS AND COMPUTING↗

Data Locality Enhancement of Dynamic Simulations for Exascale Computing (Final Report)

The development of modern processors exhibits two trends that complicate the optimizations of modern software. The first is the increasing sensitivity of processors' throughput to irregularities in computation. With more processors produced through a massive integration of simple cores, future systems will increasingly favor regular data-level parallel computations, but deviate from the needs of applications with complex patterns. Some evidences are already shown on Graphic Processing Units (GPU): Irregular data accesses (e.g., indirect references A[D[i]]) and conditional branches are limiting many GPU applications' performance at a level an order of magnitude lower than the peak of GPU. The second hardware trend is the growing gap between memory bandwidth and the aggregate speed—that is, the sum of all cores' computing power—of a Chip Multiprocessor (CMP). Despite the capped growth of the peak CPU speed, the aggregate speed of a CMP keeps increasing as more cores get into a single chip. It is expected that by 2018, node concurrency in an exascale system will increase by hundreds of times, whereas, memory bandwidth will expand by only 10 to 20 times. Consequently, data movement and storage is expected to consume more than 70% of the total system power. Bridging this gap is difficult; the complexities of modern CMP memory hierarchy make it even harder: Data cache becomes shared among computing units, and the sharing is often non-uniform—whether two computing units share a cache depends on their proximity and the level of the cache. On the recent IBM Power7 architecture, for instance, four hardware contexts (or SMT threads) in a core share the entire memory hierarchy, all cores in one chip share an on-chip L3 cache, and cores across chips share L3 and main memory through off-chip connections. These two trends complicate the translation of computing power into performance, especially for a program with either intensive data accesses or complex patterns in data accesses or control flow paths. Unfortunately, both attributes present and will persist in a class of important applications. For instance, many scientific simulations deal with a large volume of data. And meanwhile, as most real-world processes are non-uniform and evolving (e.g., the evolution of a galaxy or the process of a drug injection), both the computations and data accesses of these programs tend to be irregular and dynamically changing. Currently, the lack of support to these applications on modern CMP severely limits their performance. On GPU, as our recent study shows and other studies echo, performance enhancement of a factor of integers is possible when memory accesses or control flows are streamlined for a set of GPU applications. On multicore CPU, our studies show that traditional locality enhancement, for being oblivious to the new features of multicore memory hierarchy, may even cause large slowdown to data-intensive dynamic applications. The severity of the issues is expected to worsen as the two hardware trends continue. Some recent studies try to match software with the trends, but in a limited scope or manner. For irregularities on GPU, most studies focus on irregularities analyzable through static analysis (e.g., data accesses in regular loops). Dynamic irregularities are harder to address because the needed analysis and transformations typically have to happen at run time. Some other research resorts to hardware extensions, an actual adoption of which is unclear for the entailed space cost and complexity. For data locality, recent years have seen some exploitations of the new memory hierarchy on multicore for performance, but most of them are on process or thread scheduling, rather than program transformations. Our recent study reveals that program-level transformations may magnify the scheduling benefits by a factor of seven, concluding that program-level transformation should play a central role for data locality enhancement on modern CMP. But research in this direction has been sparse, and most have focused on data layout or cache performance modeling, rather than program transformations to match with the new memory hierarchy features. Overall, it is still an open question how to bridge the gap between dynamic computations and the two prominent properties of modern processors. The goal of this project is to develop a set of techniques and software tools to enhance the matching between memory accesses in dynamic simulations and the prominent features of modern and future CMP, alleviating the memory performance issues for petascale and exascale computing. This report summarizes the discoveries and products produced throughout this project. It includes free launch, a new software approach to overcoming the shortcomings of both methods; coherence-free multiview, an approach that allows multiple views of a single data object to co-exist on GPU memory during a GPU kernel execution; algorithmic optimizations to data analytics problems, especially those that involve lots of distance calculations. Supporting dynamic parallelism is important for GPU to benefit a broad range of applications. There are currently two fundamental ways for programs to exploit dynamic parallelism on GPU: a software-based approach with software-managed worklists, and a hardware-based approach through dynamic subkernel launches. Neither is satisfactory. The former is complicated to program and is often subject to some load imbalance; the latter suffers large runtime overhead. In this work, we propose free launch, a new software approach to overcoming the shortcomings of both methods. It allows programmers to use subkernel launches to express dynamic parallelism. It employs a novel compiler-based code transformation named subkernel launch removal to replace the subkernel launches with the reuse of parent threads. Coupled with an adaptive task assignment mechanism, the transformation reassigns the tasks in the subkernels to the parent threads with a good load balance. The technique requires no hardware extensions, immediately deployable on existing GPUs. It keeps the programming convenience of the subkernel launch-based approach while avoiding its large runtime overhead. Meanwhile, its superior load balancing makes it outperform manual worklist-based techniques by 3X on average. The work was published at the 48th Annual IEEE/ACM International Symposium on Microarchitecture (Micro'2015). A Graphic Processing Unit (GPU) system is typically equipped with many types of memory (e.g., global, constant, texture, shared, cache). Data placement determines what data are placed on which type of memory, essential for GPU memory performance. Prior optimizations of data placement always require a single view of a data object on memory, which limits the optimization effectiveness. In this work, we propose coherence-free multiview, an approach that allows multiple views of a single data object to co-exist on GPU memory during a GPU kernel execution. We demonstrate that under certain conditions, the multiple views can remain incoherent while facilitating enhanced data placement. We present a theorem and some compiler support to ensure the soundness of the usage of coherence-free multiview. We further develop reference-discerning data placement, a new way to enhance data placements on GPU. It enables more flexible data placements by using coherence-free multiview to leverage the slack in coherence requirement of some GPU programs. Experiments on three types of GPU systems show that, with less than 200KB space cost, the new data placement technique can provide a 1.6X average (up to 4.27X) speedup. In addition, we have examined algorithmic optimizations to data analytics problems, especially those that involve lots of distance calculations. Computing distances among data points is an essential part of many important algorithms in data analytics, graph analysis, and other domains. In each of these domains, developers have spent significant manual effort optimizing algorithms, often through novel applications of the triangle equality, in order to minimize the number of distance computations in the algorithms. In this work, we observe that many algorithms across these domains can be generalized as an instance of a generic distance-related abstraction. Based on this abstraction, we derive seven principles for correctly applying the triangular inequality to optimize distance-related algorithms. Guided by the findings, we develop Triangular OPtimizer (TOP), the first software framework that is able to automatically produce optimized algorithms that either matches or outperforms manually designed algorithms for solving distance-related problems. TOP achieves up to 237x speedups and 2.5X on average. The work has been published at the 32nd International Conference on Machine Learning (ICML'15) and the 41st International Conference on Very Large Data Bases (VLDB'15).

42 ENGINEERING↗