arXiv subjects

Robert Underwood

Publications and source records attributed to Robert Underwood.

At least 19 recordsLinked to original sources

arXiv2026

TOPIQ: Statistical Error Propagation for Quantity-of-Interest Prediction under Lossy Compression

Lossy compression is essential for managing massive scientific data, but per-element error bounds do not translate into bounds on downstream quantities of interest (QoIs) such as regional averages, neural network predictions, or multi-field derived quantities. We present TOPIQ, a statistical error-propagation framework that predicts QoI-level bias and uncertainty from compact compression metadata (less than 0.1% of original data). TOPIQ decomposes QoIs into primitive operators with closed-form propagation rules accounting for spatial error correlation and data-error coupling; new QoIs are supported by composition at runtime with no per-QoI derivation or retraining. Across 552 evaluations spanning 4 datasets, 3 compressors, 4 QoI families, and 8 error bounds, 93.1% of configurations achieve well-calibrated predictions. Pre-computed metadata enables post-hoc uncertainty quantification for arbitrary query regions at 56x-402x speedup over direct computation. A case study demonstrates integration into an AI-driven analysis pipeline with end-to-end confidence intervals for dynamically composed queries.

cs.PF↗

arXiv2026

FZ-VIS: A Visual Analytics Framework for Quantities-of-Interest-Aware Scientific Lossy Compression

Modern scientific simulations generate massive volumes of data, making lossy compression essential for efficient storage and transmission. However, preserving critical quantities of interest (QoIs) under lossy compression is inherently data- and task-dependent, requiring domain scientists to navigate complex trade-offs between compression ratio and data fidelity. Exploring these trade-offs often involves large design and evaluation spaces, motivating human-in-the-loop approaches that combine interactive exploration with quantitative analysis. To address this challenge, we present FZ-VIS, an interactive framework for human-in-the-loop feature-oriented lossy compression design and visual analytics. FZ-VIS provides a web-based interface for rapidly generating and comparing compression configurations, along with integrated visualization tools for assessing reconstruction fidelity and QoI preservation through both visual inspection and quantitative metrics. We demonstrate the utility of FZ-VIS through case studies involving three representative user groups: novice users selecting compression methods, compressor developers examining internal pipeline behavior, and domain scientists investigating feature preservation. The case studies show how FZ-VIS helps users efficiently navigate complex design spaces and make informed decisions that balance compression performance with application-specific QoI requirements.

cs.HC↗

arXiv2026

PTStore (Prefix Tensor Store): Distributed Prefix Caching and Replication for High Throughput Inference Serving

Inspired by the design of client caching in Content Delivery Networks (CDNs), PTStore distributes and replicates popular tensors that form reusable KV cache prefixes, which are the main technique used by state of art approaches to accelerate inferences. This reduces the latency of accessing the KV cache and alleviates load imbalance caused by a disproportionately large number of requests on servers containing popular tensors. Furthermore, thanks to decentralization, PTStore allows the expansion of the size of the KV cache for LLM inference by orders of magnitude. As a result, PTStore can execute inferences on long passage Q\&A datasets 5-6 times more efficiently than current baselines, which do not aggregate memory across different nodes and GPUs and therefore require regenerating the KV cache.

cs.AI↗

arXiv2026

Recency/Frequency Adaptive KV Caching for Large Language Model Serving

Key-value (KV) caching is a powerful technique for accelerating large language model inference and generation. Inference workloads are large and diverse, which makes them difficult to cache effectively. Existing cache management strategies adopt the least-recently-used policy for evicting cache blocks. However, LRU leads to multiple unrelated workloads flushing each other's caches. To address this, we integrate adaptive caching that dynamically allocates cache space between recently and frequently occurring KV blocks. Evaluations show that it improves the KV cache hit rate by up to 10.8% and reduces time to first token by up to 12.6% over naive vLLM on synthetic document question answering workloads, and 2.1% and 2.0% respectively on real-world conversation workloads. The method generalizes well to batch inference and demonstrates clear interpretability while effectively accommodating diverse workloads.

cs.DC↗

arXiv2026

When More Cores Hurts: The Vector Database Scaling Paradox in HPC

Vector databases have been designed and optimized for cloud environments; however, emerging scientific AI workloads (e.g., molecular search, meteorological trajectory detection, and literature-driven hypothesis generation) demand efficient, scalable execution on HPC systems. We present a large-scale evaluation of three state-of-the-art vector databases -- Qdrant, Milvus, and Weaviate -- on two production supercomputers, scaling to 256 distributed workers across 64 compute nodes. We evaluate representative workload patterns -- mixed read/write and write-then-read -- using popular benchmarks, multimodal embeddings, and a novel real-world scientific dataset. Our results reveal that workload characteristics can limit latency reduction, additional cores can reduce query throughput by up to 30.67%, and scaling from 16 to 256 workers (16x) only yields a 5.46x improvement. This scaling paradox exposes the fundamental mismatch between cloud-oriented designs and HPC systems, highlighting the need for new, HPC-aware vector database designs.

cs.DC↗

arXiv2026

SPARe: Stacked Parallelism with Adaptive Reordering for Fault-Tolerant LLM Pretraining Systems with 100k+ GPUs

In large-scale LLM pre-training systems with 100k+ GPUs, failures become the norm rather than the exception, and restart costs can dominate wall-clock training time. However, existing fault-tolerance mechanisms are largely unprepared for this restart-dominant regime. To address this challenge, we propose SPARe - Stacked Parallelism with Adaptive Reordering - a fault-tolerance framework that masks node failures during gradient synchronization by stacking redundant data shards across parallelism groups and adaptively reordering execution. SPARe achieves availability comparable to traditional replication while maintaining near-constant computation overhead of only 2~3x, even under high redundancy where traditional replication would require linearly inflating overhead. We derive closed-form expressions for endurable failure count and computation overhead, validate them via SimGrid-based discrete-event simulation, and jointly optimize redundancy and checkpointing to minimize time-to-train. At extreme scale with up to 600k GPUs, SPARe reduces time-to-train by 40~50% compared to traditional replication.

cs.DC↗

arXiv2026

Rate-Distortion Bounds for Heterogeneous Random Fields on Finite Lattices

Since Shannon's foundational work, rate-distortion theory has defined the fundamental limits of lossy compression. Classical results, derived for memoryless and stationary ergodic sources in the asymptotic regime, have shaped both transform and predictive coding architectures, as well as practical standards such as JPEG. Finite-blocklength refinements, initiated by the non-asymptotic achievability and converse bounds of Kostina and Verdu, provide precise characterizations under excess-distortion probability constraints, but primarily for memoryless or statistically homogeneous models. In contrast, error-bounded practical lossy compressors for scientific computing, such as SZ, ZFP, MGARD, and SPERR, are designed for finite, high-dimensional, spatially correlated, and statistically heterogeneous random fields. These compressors partition data into fixed-size tiles that are processed independently, making tile size a central architectural constraint. Structural heterogeneity, finite lattice effects, and tiling constraints are not addressed by existing finite-blocklength analyses. This paper introduces a finite-blocklength rate-distortion framework for heterogeneous random fields on finite lattices, explicitly accounting for the tile-based architectures used in high-performance scientific compressors. The field is modeled as piecewise homogeneous with regionwise stationary second-order statistics, and tiling constraints are incorporated directly into the source model. Under an excess-distortion probability criterion, we establish non-asymptotic achievability, converse bounds and derive a second-order expansion that quantifies the impact of spatial correlation, region geometry, heterogeneity, and tile size on the rate and dispersion.

cs.IT↗

arXiv2026

LSHBloom: Memory-efficient, Extreme-scale Document Deduplication

Contemporary large language model (LLM) training pipelines require the assembly of internet-scale databases full of text data from a variety of sources (e.g., web, academic, and publishers). Preprocessing these datasets via deduplication -- detecting and eliminating additional instances of the same content -- is a major focus for assembling and curating training datasets for LLMs. Unrestrained, duplicates in the training dataset increase training costs and lead to undesirable properties such as memorization in trained models or cheating on evaluation. Unfortunately, contemporary approaches to document-level deduplication are either unreliable at accurately identifying duplicate documents or extremely expensive in terms of both runtime and memory. We propose LSHBloom, an extension to MinhashLSH, which replaces the expensive LSHIndex with lightweight Bloom filters. LSHBloom demonstrates the same state-of-the-art deduplication performance as MinhashLSH, with only a marginal increase in false positives (near zero in our experiments), while boasting competitive runtime (12$\times$ faster than MinhashLSH on peS2o) and, crucially, using 18$\times$ less disk space than MinhashLSH (as measured on peS2o). Based on extrapolation, we show that this advantage in space and runtime remains even at the extreme scale of several billion documents. LSHBloom allows practitioners to access the deduplication quality of MinHashLSH at scales that are normally only tractable for less sophisticated, heuristic solutions. As a result, LSHBloom promises to enable scaling high-quality document deduplication to internet-scale text datasets.

cs.LG↗

arXiv2026

pMSz: A Distributed Parallel Algorithm for Correcting Extrema and Morse Smale Segmentations in Lossy Compression

Lossy compression, widely used by scientists to reduce data from simulations, experiments, and observations, can distort features of interest even under bounded error. Such distortions may compromise downstream analyses and lead to incorrect scientific conclusions in applications such as combustion and cosmology. This paper presents a distributed and parallel algorithm for correcting topological features, specifically, piecewise linear Morse Smale segmentations (PLMSS), which decompose the domain into monotone regions labeled by their corresponding local minima and maxima. While a single GPU algorithm (MSz) exists for PLMSS correction after compression, no methodology has been developed that scales beyond a single GPU for extreme scale data. We identify the key bottleneck in scaling PLMSS correction as the parallel computation of integral paths, a communication-intensive computation that is notoriously difficult to scale. Instead of explicitly computing and correcting integral paths, our algorithm simplifies MSz by preserving steepest ascending and descending directions across all locations, thereby minimizing interprocess communication while introducing negligible additional storage overhead. With this simplified algorithm and relaxed synchronization, our method achieves over 90% parallel efficiency on 128 GPUs on the Perlmutter supercomputer for real world datasets.

cs.DC↗

arXiv2026

FFCz: Fast Fourier Correction for Spectrum-Preserving Lossy Compression of Scientific Data

This paper introduces a novel technique to preserve spectral features in lossy compression based on a novel fast Fourier correction algorithm\added{ for regular-grid data}. Preserving both spatial and frequency representations of data is crucial for applications such as cosmology, turbulent combustion, and X-ray diffraction, where spatial and frequency views provide complementary scientific insights. In particular, many analysis tasks rely on frequency-domain representations to capture key features, including the power spectrum of cosmology simulations, the turbulent energy spectrum in combustion, and diffraction patterns in reciprocal space for ptychography. However, existing compression methods guarantee accuracy only in the spatial domain while disregarding the frequency domain. To address this limitation, we propose an algorithm that corrects the errors produced by off-the-shelf ``base'' compressors such as SZ3, ZFP, and SPERR, thereby preserving both spatial and frequency representations by bounding errors in both domains. By expressing frequency-domain errors as linear combinations of spatial-domain errors, we derive a region that jointly bounds errors in both domains. Given as input the spatial errors from a base compressor and user-defined error bounds in the spatial and frequency domains, we iteratively project the spatial error vector onto the regions defined by the spatial and frequency constraints until it lies within their intersection. We further accelerate the algorithm using GPU parallelism to achieve practical performance. We validate our approach with datasets from cosmology simulations, X-ray diffraction, combustion simulation, and electroencephalography demonstrating its effectiveness in preserving critical scientific information in both spatial and frequency domains.

cs.DC↗

arXiv2025

DeepCQ: General-Purpose Deep-Surrogate Framework for Lossy Compression Quality Prediction

Error-bounded lossy compression techniques have become vital for scientific data management and analytics, given the ever-increasing volume of data generated by modern scientific simulations and instruments. Nevertheless, assessing data quality post-compression remains computationally expensive due to the intensive nature of metric calculations. In this work, we present a general-purpose deep-surrogate framework for lossy compression quality prediction (DeepCQ), with the following key contributions: 1) We develop a surrogate model for compression quality prediction that is generalizable to different error-bounded lossy compressors, quality metrics, and input datasets; 2) We adopt a novel two-stage design that decouples the computationally expensive feature-extraction stage from the light-weight metrics prediction, enabling efficient training and modular inference; 3) We optimize the model performance on time-evolving data using a mixture-of-experts design. Such a design enhances the robustness when predicting across simulation timesteps, especially when the training and test data exhibit significant variation. We validate the effectiveness of DeepCQ on four real-world scientific applications. Our results highlight the framework's exceptional predictive accuracy, with prediction errors generally under 10\% across most settings, significantly outperforming existing methods. Our framework empowers scientific users to make informed decisions about data compression based on their preferred data quality, thereby significantly reducing I/O and computational overhead in scientific data analysis.

cs.LG↗

arXiv2025

Exploring Distributed Vector Databases Performance on HPC Platforms: A Study with Qdrant

Vector databases have rapidly grown in popularity, enabling efficient similarity search over data such as text, images, and video. They now play a central role in modern AI workflows, aiding large language models by grounding model outputs in external literature through retrieval-augmented generation. Despite their importance, little is known about the performance characteristics of vector databases in high-performance computing (HPC) systems that drive large-scale science. This work presents an empirical study of distributed vector database performance on the Polaris supercomputer in the Argonne Leadership Computing Facility. We construct a realistic biological-text workload from BV-BRC and generate embeddings from the peS2o corpus using Qwen3-Embedding-4B. We select Qdrant to evaluate insertion, index construction, and query latency with up to 32 workers. Informed by practical lessons from our experience, this work takes a first step toward characterizing vector database performance on HPC platforms to guide future research and optimization.

cs.DC↗

arXiv2025

Automated MCQA Benchmarking at Scale: Evaluating Reasoning Traces as Retrieval Sources for Domain Adaptation of Small Language Models

As scientific knowledge grows at an unprecedented pace, evaluation benchmarks must evolve to reflect new discoveries and ensure language models are tested on current, diverse literature. We propose a scalable, modular framework for generating multiple-choice question-answering (MCQA) benchmarks directly from large corpora of scientific papers. Our pipeline automates every stage of MCQA creation, including PDF parsing, semantic chunking, question generation, and model evaluation. As a case study, we generate more than 16,000 MCQs from 22,000 open-access articles in radiation and cancer biology. We then evaluate a suite of small language models (1.1B-14B parameters) on these questions, comparing baseline accuracy with retrieval-augmented generation (RAG) from paper-derived semantic chunks and from reasoning traces distilled from GPT-4.1. We find that reasoning-trace retrieval consistently improves performance on both synthetic and expert-annotated benchmarks, enabling several small models to surpass GPT-4 on the 2023 Astro Radiation and Cancer Biology exam.

cs.CL↗

arXiv2025

To Compress or Not To Compress: Energy Trade-Offs and Benefits of Lossy Compressed I/O

Modern scientific simulations generate massive volumes of data, creating significant challenges for I/O and storage systems. Error-bounded lossy compression (EBLC) offers a solution by reducing data set sizes while preserving data quality within user-specified limits. This study provides the first comprehensive energy characterization of state-of-the-art EBLC algorithms--SZ2, SZ3, ZFP, QoZ, and SZx--across various scientific data sets, CPU generations, and parallel/serial modes. We analyze the energy consumption patterns of compression and decompression operations, as well as the energy trade-offs in data I/O scenarios. Our work demonstrates the relationships between compression ratios, runtime, energy efficiency, and data quality, highlighting the importance of considering compressors and error bounds for specific use cases. We demonstrate that EBLC can significantly reduce I/O energy consumption, with savings of up to two orders of magnitude compared to uncompressed I/O for large data sets. In multi-node HPC environments, we observe energy reductions of approximately 25% when using EBLC. We also show that EBLC can achieve compression ratios of 10-100x, potentially reducing storage device requirements by nearly two orders of magnitude. This work provides a framework for system operators and computational scientists to make informed decisions about implementing EBLC for energy-efficient data management in HPC environments.

cs.DC↗

arXiv2025

AdaParse: An Adaptive Parallel PDF Parsing and Resource Scaling Engine

Language models for scientific tasks are trained on text from scientific publications, most distributed as PDFs that require parsing. PDF parsing approaches range from inexpensive heuristics (for simple documents) to computationally intensive ML-driven systems (for complex or degraded ones). The choice of the "best" parser for a particular document depends on its computational cost and the accuracy of its output. To address these issues, we introduce an Adaptive Parallel PDF Parsing and Resource Scaling Engine (AdaParse), a data-driven strategy for assigning an appropriate parser to each document. We enlist scientists to select preferred parser outputs and incorporate this information through direct preference optimization (DPO) into AdaParse, thereby aligning its selection process with human judgment. AdaParse then incorporates hardware requirements and predicted accuracy of each parser to orchestrate computational resources efficiently for large-scale parsing campaigns. We demonstrate that AdaParse, when compared to state-of-the-art parsers, improves throughput by $17\times$ while still achieving comparable accuracy (0.2 percent better) on a benchmark set of 1000 scientific documents. AdaParse's combination of high accuracy and parallel scalability makes it feasible to parse large-scale scientific document corpora to support the development of high-quality, trillion-token-scale text datasets. The implementation is available at https://github.com/7shoe/AdaParse/

cs.IR↗

arXiv2025

A Survey on Error-Bounded Lossy Compression for Scientific Datasets

Error-bounded lossy compression has been effective in significantly reducing the data storage/transfer burden while preserving the reconstructed data fidelity very well. Many error-bounded lossy compressors have been developed for a wide range of parallel and distributed use cases for years. They are designed with distinct compression models and principles, such that each of them features particular pros and cons. In this paper we provide a comprehensive survey of emerging error-bounded lossy compression techniques. The key contribution is fourfold. (1) We summarize a novel taxonomy of lossy compression into 6 classic models. (2) We provide a comprehensive survey of 10 commonly used compression components/modules. (3) We summarized pros and cons of 46 state-of-the-art lossy compressors and present how state-of-the-art compressors are designed based on different compression techniques. (4) We discuss how customized compressors are designed for specific scientific applications and use-cases. We believe this survey is useful to multiple communities including scientific applications, high-performance computing, lossy compression, and big data.

cs.DC↗

arXiv2025

Lossy Compression of Scientific Data: Applications Constrains and Requirements

Increasing data volumes from scientific simulations and instruments (supercomputers, accelerators, telescopes) often exceed network, storage, and analysis capabilities. The scientific community's response to this challenge is scientific data reduction. Reduction can take many forms, such as triggering, sampling, filtering, quantization, and dimensionality reduction. This report focuses on a specific technique: lossy compression. Lossy compression retains all data points, leveraging correlations and controlled reduced accuracy. Quality constraints, especially for quantities of interest, are crucial for preserving scientific discoveries. User requirements also include compression ratio and speed. While many papers have been published on lossy compression techniques and reference datasets are shared by the community, there is a lack of detailed specifications of application needs that can guide lossy compression researchers and developers. This report fills this gap by reporting on the requirements and constraints of nine scientific applications covering a large spectrum of domains (climate, combustion, cosmology, fusion, light sources, molecular dynamics, quantum circuit simulation, seismology, and system logs). The report also details key lossy compression technologies (SZ, ZFP, MGARD, LC, SPERR, DCTZ, TEZip, LibPressio), discussing their history, principles, error control, hardware support, features, and impact. By presenting both application needs and compression technologies, the report aims to inspire new research to fill existing gaps.

astro-ph.IM↗

arXiv2025

EAIRA: Establishing a Methodology for Evaluating AI Models as Scientific Research Assistants

Recent advancements have positioned AI, and particularly Large Language Models (LLMs), as transformative tools for scientific research, capable of addressing complex tasks that require reasoning, problem-solving, and decision-making. Their exceptional capabilities suggest their potential as scientific research assistants but also highlight the need for holistic, rigorous, and domain-specific evaluation to assess effectiveness in real-world scientific applications. This paper describes a multifaceted methodology for Evaluating AI models as scientific Research Assistants (EAIRA) developed at Argonne National Laboratory. This methodology incorporates four primary classes of evaluations. 1) Multiple Choice Questions to assess factual recall; 2) Open Response to evaluate advanced reasoning and problem-solving skills; 3) Lab-Style Experiments involving detailed analysis of capabilities as research assistants in controlled environments; and 4) Field-Style Experiments to capture researcher-LLM interactions at scale in a wide range of scientific domains and applications. These complementary methods enable a comprehensive analysis of LLM strengths and weaknesses with respect to their scientific knowledge, reasoning abilities, and adaptability. Recognizing the rapid pace of LLM advancements, we designed the methodology to evolve and adapt so as to ensure its continued relevance and applicability. This paper describes the methodology state at the end of February 2025. Although developed within a subset of scientific domains, the methodology is designed to be generalizable to a wide range of scientific domains.

cs.AI↗