arXiv subjects

Kyle Chard

Publications and source records attributed to Kyle Chard.

At least 19 recordsLinked to original sources

arXiv2026

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↗

arXiv2026

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 \textit{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 27.1\,k requests/s (3.8\,M tokens/s). Token streaming scales differently: a centralized proxy plateaus at $\sim$4.7\,k requests/s despite the model servers remaining within the service-level objective. We also identify an \emph{O}(\emph{N}\textsuperscript{2}) Ray Serve control-plane bottleneck that increases cluster bring-up to $\sim$30 minutes at 256 nodes. ExaServe provides a practical, reproducible deployment path while exposing key barriers to future exascale LLM serving.

cs.DC↗

arXiv2026

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↗

arXiv2026

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↗

arXiv2026

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↗

arXiv2026

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↗

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

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↗

arXiv2026

Quantum Integrated High-Performance Computing: Foundations, Architectural Elements and Future Directions

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. This paper presents Quantum Integrated High-Performance Computing (QHPC), a visionary architectural framework that unifies CPUs, GPUs, FPGAs, and QPUs as first-class heterogeneous resources. We propose a layered system design comprising 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 our vision 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↗

arXiv2026

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↗

arXiv2026

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↗

arXiv2025

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↗

arXiv2025

Experiences Building Enterprise-Level Privacy-Preserving Federated Learning to Power AI for Science

Federated learning (FL) is a promising approach to enabling collaborative model training without centralized data sharing, a crucial requirement in scientific domains where data privacy, ownership, and compliance constraints are critical. However, building user-friendly enterprise-level FL frameworks that are both scalable and privacy-preserving remains challenging, especially when bridging the gap between local prototyping and distributed deployment across heterogeneous client computing infrastructures. In this paper, based on our experiences building the Advanced Privacy-Preserving Federated Learning (APPFL) framework, we present our vision for an enterprise-grade, privacy-preserving FL framework designed to scale seamlessly across computing environments. We identify several key capabilities that such a framework must provide: (1) Scalable local simulation and prototyping to accelerate experimentation and algorithm design; (2) seamless transition from simulation to deployment; (3) distributed deployment across diverse, real-world infrastructures, from personal devices to cloud clusters and HPC systems; (4) multi-level abstractions that balance ease of use and research flexibility; and (5) comprehensive privacy and security through techniques such as differential privacy, secure aggregation, robust authentication, and confidential computing. We further discuss architectural designs to realize these goals. This framework aims to bridge the gap between research prototypes and enterprise-scale deployment, enabling scalable, reliable, and privacy-preserving AI for science.

cs.DC↗

arXiv2025

Agentic Discovery: Closing the Loop with Cooperative Agents

As data-driven methods, artificial intelligence (AI), and automated workflows accelerate scientific tasks, we see the rate of discovery increasingly limited by human decision-making tasks such as setting objectives, generating hypotheses, and designing experiments. We postulate that cooperative agents are needed to augment the role of humans and enable autonomous discovery. Realizing such agents will require progress in both AI and infrastructure.

cs.MA↗

arXiv2025

The False Promise of Zero-Shot Super-Resolution in Machine-Learned Operators

A core challenge in scientific machine learning, and scientific computing more generally, is modeling continuous phenomena which (in practice) are represented discretely. Machine-learned operators (MLOs) have been introduced as a means to achieve this modeling goal, as this class of architecture can perform inference at arbitrary resolution. In this work, we evaluate whether this architectural innovation is sufficient to perform "zero-shot super-resolution," namely to enable a model to serve inference on higher-resolution data than that on which it was originally trained. We comprehensively evaluate both zero-shot sub-resolution and super-resolution (i.e., multi-resolution) inference in MLOs. We decouple multi-resolution inference into two key behaviors: 1) extrapolation to varying frequency information; and 2) interpolating across varying resolutions. We empirically demonstrate that MLOs fail to do both of these tasks in a zero-shot manner. Consequently, we find MLOs are not able to perform accurate inference at resolutions different from those on which they were trained, and instead they are brittle and susceptible to aliasing. To address these failure modes, we propose a simple, computationally-efficient, and data-driven multi-resolution training protocol that overcomes aliasing and that provides robust multi-resolution generalization.

cs.LG↗

arXiv2025

XaaS Containers: Performance-Portable Representation With Source and IR Containers

High-performance computing (HPC) systems and cloud data centers are converging, and containers are becoming the default method of portable software deployment. Yet, while containers simplify software management, they face significant performance challenges in HPC environments as they must sacrifice hardware-specific optimizations to achieve portability. Although HPC containers can use runtime hooks to access optimized MPI libraries and GPU devices, they are limited by application binary interface (ABI) compatibility and cannot overcome the effects of early-stage compilation decisions. Acceleration as a Service (XaaS) proposes a vision of performance-portable containers, where a containerized application should achieve peak performance across all HPC systems. We present a practical realization of this vision through Source and Intermediate Representation (IR) containers, where we delay performance-critical decisions until the target system specification is known. We analyze specialization mechanisms in HPC software and propose a new LLM-assisted method for automatic discovery of specializations. By examining the compilation pipeline, we develop a methodology to build containers optimized for target architectures at deployment time. Our prototype demonstrates that new XaaS containers combine the convenience of containerization with the performance benefits of system-specialized builds.

cs.DC↗

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

Addressing Reproducibility Challenges in HPC with Continuous Integration

The high-performance computing (HPC) community has adopted incentive structures to motivate reproducible research, with major conferences awarding badges to papers that meet reproducibility requirements. Yet, many papers do not meet such requirements. The uniqueness of HPC infrastructure and software, coupled with strict access requirements, may limit opportunities for reproducibility. In the absence of resource access, we believe that regular documented testing, through continuous integration (CI), coupled with complete provenance information, can be used as a substitute. Here, we argue that better HPC-compliant CI solutions will improve reproducibility of applications. We present a survey of reproducibility initiatives and describe the barriers to reproducibility in HPC. To address existing limitations, we present a GitHub Action, CORRECT, that enables secure execution of tests on remote HPC resources. We evaluate CORRECT's usability across three different types of HPC applications, demonstrating the effectiveness of using CORRECT for automating and documenting reproducibility evaluations.

cs.DC↗