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Kyle Chard

Publications and source records attributed to Kyle Chard.

At least 19 recordsLinked to original sources

Bounding Queue Waits for Fair Scheduling of Bursty HPC Workloads via Hierarchical Algorithms

HPC clusters are shared among many projects, each holding an allocation of node-hours, and ensuring fairness is becoming harder. Foundation models workflows and automated pipelines have made job submissions bursty and concentrated among a few heavy users, so occasional users absorb queueing delays created by frequent ones, with no indication of how long their jobs will wait. Existing schedulers either forget past usage, protect only the job at the head of the queue, or assume that running jobs can be preempted. We propose HyDRA, a Hybrid Deadline and Ranking-Aware scheduler that enforces fairness among users while bounding the queue wait of every job. HyDRA assigns each job a deadline on arrival based on its size, the priorities of its project and user, the current backlog, and how far its project and user are from their entitled share. It ranks waiting jobs by a priority score that grows with waiting time, serves jobs close to their deadlines first, and backfills a job only when no deadline, or fairness limit is violated. We evaluate HyDRA on workloads derived from a year of ALCF Polaris job traces, against conventional schedulers and variants inspired by PCS, Themis, and the PBS job-sort formula used at ALCF. HyDRA achieves $2\times$ the project-level Jain's fairness of the best baseline, starts 47\% of jobs by their deadlines compared with at most 36\% for the baselines even for largest workloads, and lowers the 95th-\%ile bounded slowdown by 4.2$\times$ relative to the next best baseline, at a moderate cost in utilization.

cs.DC↗

LLM Agents as Resilience Engineers for Scientific Applications

Efficient checkpoint/restart support is essential for resilient HPC scientific applications, but implementing it requires substantial expertise: developers must identify recoverable state, choose globally consistent checkpoint points, and preserve application invariants during restart. We study whether frontier LLM coding agents can automate this process. We build a benchmark suite of 16 MPI applications spanning diverse domains, code sizes, and critical-state structures, and evaluate them with a no-human-in-the-loop generate--validate--revise pipeline for checkpoint/restart synthesis. Across the benchmark, the pipeline produces 41 working resilient implementations. Our results show that agent-driven resilience engineering is practical when critical state is visible or accessible through coherent abstractions: successful runs finish in under one hour on average, consume about 15M tokens, and produce implementations with negligible failure-free overhead and recovery efficiency comparable to human-written code. However, modularized and fragmented state remains a major limitation, with some failed attempts consuming over 100M tokens and 300 minutes without producing a working implementation.

cs.DC↗

Quantum Integrated High-Performance Computing: Envisioning a Layered Architecture for Next-Generation Hybrid Computing Infrastructure

High-performance computing (HPC) has evolved over decades through multiple architectural transitions, from vector supercomputers to massively parallel CPU clusters and GPU-accelerated systems, continuously expanding the frontier of scientific discovery. With the emergence of quantum processing units (QPUs) as practical computational accelerators, a new opportunity arises to further extend this trajectory by integrating quantum and classical computing paradigms. Building on the emerging vision of Quantum Integrated High-Performance Computing (QHPC), this paper contributes a full-stack layered architecture that integrates QPUs as first-class accelerators within, not merely alongside, the classical HPC software and hardware stack, with tight, on-premise quantum-classical coupling as its defining characteristic. The architecture comprises of unified resource management, quantum-aware scheduling, hybrid workflow orchestration, middleware and programming abstraction, interconnect technologies, and a tiered execution model enabling seamless workload partitioning across classical and quantum backends. A central aspect of this architecture is a strong user requests abstraction layer that exposes heterogeneous resources through a unified job submission interface, similar in spirit to existing schedulers such as Slurm, allowing users to describe workloads in a consistent template independent of underlying compute type or location. Drawing insights from prior accelerator integration eras, we outline how QHPC can support emerging workloads in quantum chemistry, materials discovery, combinatorial optimization, and climate modeling. We conclude by highlighting open challenges in building scalable, reliable, and programmable quantum-classical infrastructures that seamlessly connect global users to heterogeneous compute resources for future quantum-classical HPC ecosystems.

quant-ph↗

Mitigating Memorization In Language Models

Language models (LMs) can "memorize" information, i.e., encode training data in their weights in such a way that inference-time queries can lead to verbatim regurgitation of that data. This ability to extract training data can be problematic, for example, when data are private or sensitive. In this work, we investigate methods to mitigate memorization: three regularizer-based, three finetuning-based, and eleven machine unlearning-based methods, with five of the latter being new methods that we introduce. We also introduce TinyMem, a suite of small, computationally-efficient LMs for the rapid development and evaluation of memorization-mitigation methods. We demonstrate that the mitigation methods that we develop using TinyMem can successfully be applied to production-grade LMs, and we determine via experiment that: regularizer-based mitigation methods are slow and ineffective at curbing memorization; fine-tuning-based methods are effective at curbing memorization, but overly expensive, especially for retaining higher accuracies; and unlearning-based methods are faster and more effective, allowing for the precise localization and removal of memorized information from LM weights prior to inference. We show, in particular, that our proposed unlearning method BalancedSubnet outperforms other mitigation methods at removing memorized information while preserving performance on target tasks.

cs.LG↗

Toward Autonomous Radio Follow-up of Multi-messenger Transients with RADAR: From Alert Parsing to Inference and Observation Scheduling

Multi-messenger astronomy (MMA), the joint study of cosmic sources through gravitational waves (GWs), electromagnetic (EM) radiation, neutrinos, and cosmic rays, is rapidly reshaping time-domain astrophysics. Realizing the promise of MMA will require coordinating heterogeneous observing resources and automating the chain from alert to analysis to follow-up. RADAR (Radio Afterglow Detection and AI-driven Response) is a federated, privacy-enhancing framework for the radio follow-up of GW events, previously validated on GW170817. Here, we extend it along three axes. First, we benchmark three large language models (LLMs; GPT-5.5, Claude-Opus-4.7, and Gemini-3.5-Flash) against the GW170817 radio light curve dataset. GPT-5.5 attains the highest event-level $F_1$ score, the harmonic mean of precision and recall, at $0.893 \pm 0.010$, and the highest GCN-level recall, $0.794 \pm 0.013$, improving on previous GPT-4.1 results by 16\% and 10\%, respectively, while Claude-Opus-4.7 achieves the highest precision, $0.978 \pm 0.014$. Second, we introduce concurrent likelihood evaluation, which speeds up the MCMC computation by a factor of $40\times$ over our previous results. Third, we present an LLM-driven scheme that converts natural-language observing requests into submission-ready scheduling blocks for the Karl G. Jansky Very Large Array. Together, these developments advance RADAR toward a scalable, largely autonomous system for GW radio follow up.

astro-ph.HE↗

Reputation as Community Memory for the Agentic Web

Agents can now externalize experience into memory, consolidating historical traces into semantic knowledge and procedural shortcuts that persist between sessions. Such memory is typically private to a single agent. We argue that agentic memory benefits from being collective, because trustworthy knowledge of the shared environment---the data sources, services, and tools agents depend on---cannot be established by any single agent, only corroborated across many independent observers. We present Cairn, a community reputation platform that captures collective knowledge, allowing agents to query the community's opinion of a resource before use and to submit evidence-backed ratings afterward. Cairn aggregates observations via a time-decayed Beta model with confidence shrinkage and supports semantic discovery over reviewer rationales. We evaluate Cairn's reputation engine under adversarial simulation (e.g., lying, collusion, camouflage), benchmark its retrieval performance, and report a case study of rating heterogeneous agents in production.

cs.MA↗

ExaServe: Large-Scale LLM Serving on Exascale HPC Systems

Cloud-native LLM serving frameworks have made deployment routine in data centers, yet deploying them on leadership-class supercomputers remains an engineering challenge requiring scheduler integration, MPI launch, accelerator selection, node-local weight staging, and platform-specific patches. We present ExaServe, a pip-installable framework that transforms a declarative YAML specification into a reproducible large-scale LLM serving deployment. Using ExaServe, we deploy LLM serving on ALCF Aurora from 1 to 256 nodes (3072 vLLM replicas). Non-streaming inference scales nearly linearly to 256 nodes, reaching 27.1k requests/s (3.8M tokens/s). Token streaming scales differently: a centralized proxy plateaus at about 4.7k requests/s despite the model servers remaining within the service-level objective. We also identify an O(N^2) Ray Serve control-plane bottleneck that increases cluster bring-up to roughly 30 minutes at 256 nodes. ExaServe provides a practical, reproducible deployment path while exposing key barriers to future exascale LLM serving.

cs.DC↗

COMPASS: Steering Distributed Vector Search with Scientific Knowledge Graphs

Vector databases use hashing to partition data across "shards," logical units for distributed execution. This placement, however, destroys semantic locality, forcing each query into scatter-gather limited by the slowest shard. Vector-space clustering can help, but scientific evidence is often connected by factual relations that do not align with embedding distance. We present COMPASS, a framework that uses a knowledge graph (KG) to determine data placement and query-time shard selection. COMPASS detects communities, splits oversized communities, inserts embeddings by subject entity, and routes queries to a small set of shards. Across four biomedical KGs, our method searches only 13-18% of the corpus while preserving broadcast recall and recovering up to 2.6x more multi-hop evidence than an embedding-based baseline. On 15 HPC nodes, COMPASS sustains 7.9x higher throughput with lower tail latency than hash-based broadcast. These results show that KG structure provides a compact complement to embedding geometry for scalable vector search.

cs.DB↗

Avatar: Toward Autonomous End-to-End Orchestration of Scientific Workflows using LLMs

Scientific workflow management (WMSs) systems automate execution, yet orchestrate using fixed, hand-tuned rules. LLM agents promise more autonomous orchestration, but it remains unclear where to introduce agentic reasoning, how to bound its risk, and when it actually helps. We present Avatar, an actor-based architecture comprising an orchestrator, an executor, and a provenance monitor. Each actor's decision policy is pluggable (rule-based or LLM-backed) via a single adapter-validated action catalog, so conventional and agentic control run on the same core across different WMSs. We present an implementation using the Academy framework and evaluate Avatar across three workloads. We observe that Avatar's rule mode reproduces native execution, with a single unchanged core running all three. Moreover, LLM-backed Avatar reports a reduction of compute wastage by $55\%$ and cuts GPU-busy time by $40\%$. Overall, we envision Avatar as a step toward workflow systems that reason about their own orchestration rather than follow pre-fixed rules.

cs.DC↗

Diamond Agent: Agentic Control of Federated HPC Resources as a Service

Efficiently aggregating and orchestrating computing power across heterogeneous clusters for HPC workflows faces four practical challenges: preserving workflow context across independently administered clusters, moving large datasets between sites, reasoning about site-specific environments and scheduler policies, and exploiting live queue and resource states for efficient task scheduling. To this end, we design Diamond Agent, an agentic system that enables intelligent execution of HPC workflows across heterogeneous clusters with typed skills as the interface. Diamond Agent provides an agent-facing workspace and skills that unify cross-site resource discovery, resource specification, data movement, task execution, and result retrieval. A centralized Diamond Agent instance can operate multiple supercomputers without being deployed separately on each login node. Diamond Agent translates high-level agent actions into valid site-specific executions, moves data through Globus Transfer, and uses live system capability and queue information to select feasible placements. Its event-driven continuation mechanism decouples agent actions from long-running batch jobs: persistent services monitor remote execution and resume the agent only when a result or decision-relevant event is available. We experiment with 27 hours of telemetry and 19 matched multi-site submission rounds comprising 83 jobs across four production supercomputers. Compared with a fixed-site baseline, Diamond Agent reduces the median additional completion time relative to the fastest observed placement from 42 seconds to 4 seconds, a 10.5x reduction.

cs.DC↗

Interpreting Language Model Hidden States at Scale

Lens methods interpret large language models (LLMs) by mapping intermediate activations to the output vocabulary, revealing how next-token predictions develop through the network. Trained lenses remain expensive: affine-translator parameters grow quadratically with model width, while exact, full-vocabulary Kullback--Leibler (KL) training dominates memory. Consequently, prior trained lenses have been applied to models of at most 20B parameters and remain tied to particular component types. We present OmniLens, which applies a single lens family to any model-width activation, whether residual stream, attention, or MLP, and combines two independent scaling techniques. First, low-rank translators make per-lens parameter growth linear in model width and reduce trainable parameters by up to 98.4%. Second, Subset-KL materializes only selected vocabulary logits: its Top-k mode cuts peak training memory by up to 70%, while its importance-sampled variant retains unbiased stochastic gradients for the full KL. These savings enable a dense ensemble of 482 lenses for LLaMA-3.3-70B, providing 6x the coverage of a residual-stream design at the same depth. Model-wide coverage then reveals what single-component lenses cannot: the components where a behavior is most visible need not be those where intervention is most effective, and the most effective interventions lie outside the attention heads examined by prior lens studies. Across three case studies (prompt-injection detection, multi-hop memory injection, and toxicity localization), OmniLens reproduces key published results at substantially lower cost.

cs.AI↗

Toward Trustworthy Autonomous Science: A Two-Year Community Roadmap

One year ago, the AISLE roadmap argued that autonomous laboratories operated as isolated islands and proposed a grassroots network organized around five critical dimensions. The field has since moved faster than anticipated. Multi-agent systems have produced experimentally validated hypotheses, self-driving laboratories have grown more interoperable and orchestrated, reasoning-trained and domain foundation models have raised the capability ceiling, and the Genesis Mission has placed autonomous experimentation at the center of U.S. federal science strategy, with industry emerging as a primary actor. Progress has met a sobering counter-current, including a corrected flagship discovery result, benchmarks showing that agents which rival experts on closed-ended questions still complete only a fraction of open-ended research, and fabricated citations surfacing at leading venues. We read this as the defining tension of the field. Producing a candidate discovery is no longer the hard part, but verifying it is, and this asymmetry now limits autonomous science more than raw model capability. We update the roadmap around seven dimensions, revisiting the original five and elevating two former cross-cutting concerns, trust, verification, and reproducibility, and safety, security, and governance, to first-class status. We assess the original milestones (M1 through M14) as achieved, partially achieved, reframed, or open, add four new milestones (M15 through M18), and scope the path forward to a two-year horizon. The first year concentrates on interfaces, protocol adoption, and the scaffolding of verification, and the second targets federation, zero-trust coordination, and governance. Throughout, we position the grassroots network as the interoperability fabric that lets national programs, international initiatives, and commercial platforms connect rather than re-silo.

cs.DC↗

StreamGuard: Low-Overhead Resilience for Real-time HPC Data Streams

Real-time scientific workflows operate on continuous data streams and must produce timely, high-quality results despite executing on complex, failure-prone infrastructure. Hardware faults, network disruptions, and performance anomalies caused by resource contention or system heterogeneity can severely degrade performance and violate real-time constraints. We focus on strengthening the resilience of the producer-consumer streaming pattern, a fundamental building block of scientific streaming workflows. We present two complementary techniques: (i) a dynamic, asynchronous, non-blocking checkpointing mechanism that preserves progress without interrupting computation, and (ii) a progress-aware load redistribution strategy that detects slow workers and proactively rebalances tasks. Together, these mechanisms maintain forward progress and balanced execution even in highly error-prone environments. Experimental results show that our approach reduces the impact of failures and performance anomalies by up to 6x, while introducing less than 1% overhead in failure-free execution.

cs.DC↗

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↗

Beyond Fixed Budgets: Characterizing the Inelasticity and Limitations of Tree-of-Thought Reasoning Strategies

Tree of Thought (ToT) search has become a promising direction for improving the reasoning capabilities of large language models, but deploying these methods in practice raises a question that has received little systematic attention: how do different search strategies behave under varying compute budgets, model sizes, and problem difficulties? In this work, we evaluate two representative ToT methods; DPTS, a Monte Carlo tree search based approach, and SSDP, a semantic deduplication based approach, across two mathematical reasoning benchmarks (Math500 and GSM8K), two model scales (Llama-3B and Llama-8B), and four token budgets (3k--10k). Our analysis reveals that the two methods exhibit limitations that pull in opposite directions. DPTS suffers from a cold-start bottleneck at low budgets: it requires sufficient exploration before its value estimates become reliable, making it a poor fit for resource-constrained settings despite strong scaling behavior at higher budgets. SSDP, on the other hand, reaches candidate solutions efficiently but is prone to frontier depletion; its aggressive node merging permanently discards unexplored paths, leaving it unable to improve regardless of how much budget remains. Together, these findings suggest that neither a fixed exploration strategy nor a fixed pruning strategy is sufficient across compute continuum. We argue that effective search for scientific reasoning agents requires strategies that can adapt their behavior based on search progress and available resources.

cs.AI↗

Scalable Agentic Reasoning for Designing Biologics Targeting Intrinsically Disordered Proteins

Intrinsically disordered proteins (IDPs) represent crucial therapeutic targets due to their significant role in disease -- approximately 80\% of cancer-related proteins contain long disordered regions -- but their lack of stable secondary/tertiary structures makes them "undruggable". While recent computational advances, such as diffusion models, can design high-affinity IDP binders, translating these to practical drug discovery requires autonomous systems capable of reasoning across complex conformational ensembles and orchestrating diverse computational tools at scale.To address this challenge, we designed and implemented StructBioReasoner, a scalable multi-agent system for designing biologics that can be used to target IDPs. StructBioReasoner employs a novel tournament-based reasoning framework where specialized agents compete to generate and refine therapeutic hypotheses, naturally distributing computational load for efficient exploration of the vast design space. Agents integrate domain knowledge with access to literature synthesis, AI-structure prediction, molecular simulations, and stability analysis, coordinating their execution on HPC infrastructure via an extensible federated agentic middleware, Academy. We benchmark StructBioReasoner across Der f 21 and NMNAT-2 and demonstrate that over 50\% of 787 designed and validated candidates for Der f 21 outperformed the human-designed reference binders from literature, in terms of improved binding free energy. For the more challenging NMNAT-2 protein, we identified three binding modes from 97,066 binders, including the well-studied NMNAT2:p53 interface. Thus, StructBioReasoner lays the groundwork for agentic reasoning systems for IDP therapeutic discovery on Exascale platforms.

q-bio.QM↗

Icicle: Scalable Metadata Indexing and Real-Time Monitoring for HPC File Systems

Modern HPC file systems can contain billions of files and hundreds of petabytes of data, making even simple questions increasingly intractable to answer. Traditional file system utilities such as find and du fail to scale to these sizes. While external indexing tools like GUFI and Brindexer improve query performance, they remain batch-oriented and unsuitable for heterogeneous, rapidly evolving environments. We present Icicle, a scalable framework for continuous file system metadata indexing and monitoring. Icicle maintains a unified, up-to-date, and queryable view of file system state while supporting both periodic snapshot-based ingestion for bulk metadata updates and event-based ingestion for real-time synchronization from production systems such as Lustre and IBM Storage Scale. Built on Apache Kafka and Apache Flink, Icicle provides high-throughput, fault-tolerant, and horizontally scalable ingestion of metadata events into two complementary search indexes, enabling both individual file discovery and aggregate summary statistics by user, group, and directory. This architecture enables efficient support for both coarse-grained administrative queries and interactive analytics over billions of objects. Our experimental evaluation on production-scale HPC datasets demonstrates order-of-magnitude throughput improvements over existing monitoring and indexing approaches, with tunable options for balancing consistency, latency, and metadata freshness.

cs.DC↗

Scalable Cross-Facility Federated Learning for Scientific Foundation Models on Multiple Supercomputers

Artificial Intelligence for scientific applications increasingly requires training large models on data that cannot be centralized due to privacy constraints, data sovereignty, or the sheer volume of data generated. Federated learning (FL) addresses this by enabling collaborative training without centralizing raw data, but scientific applications demand model scales that requires extensive computing resources, typically offered at High Performance Computing (HPC) facilities. Deploying FL experiments across HPC facilities introduces challenges beyond cloud or enterprise settings. We present a comprehensive cross-facility FL framework for heterogeneous HPC environments, built on Advanced Privacy-Preserving Federated Learning (APPFL) framework with Globus Compute and Transfer orchestration, and evaluate it across four U.S. Department of Energy (DOE) leadership-class supercomputers. We demonstrate that FL experiments across HPC facilities are practically achievable, characterize key sources of heterogeneity impacting the training performance, and show that algorithmic choices matter significantly under realistic HPC scheduling conditions. We validate the scientific applicability by fine-tuning a large language model on a chemistry instruction dataset, and identify scheduler-aware algorithm design as a critical open challenge for future deployments.

cs.LG↗