Jiří Klepl, Matyáš Brabec, Martin Krulišcs.DC cs.AI
Code performance optimization is a vital aspect of modern software development, as it enables faster response times and reduced resource usage. These optimizations require a deep understanding of low-level hardware details and the intricacies of parallel processing, making them challenging even for experienced developers. With the advent of Large Language Models (LLMs), which are increasingly capable of generating and understanding code, there is growing interest in incorporating these models into automated code optimization processes. Traditionally, this automation involves transcribing the source code into a domain-specific representation that can be auto-tuned using grid search or machine learning algorithms, while adhering to strict rules and a limited set of feasible transformations to ensure verifiability. LLMs incorporate high-level code semantics and can thus perform transformations that go beyond verifiable automated optimizations. This paper investigates whether the traditional abstractions used in automated code optimization improve the performance and correctness of LLM-guided optimizations of parallel HPC applications. We evaluate this using the PolyBench benchmark suite and demonstrate that, in our evaluated setting, LLMs provided with specific optimization goals achieve better measured performance and validity rates when generating C code compared to creating computation pipelines and optimization schedules with established frameworks, suggesting that future development should explore alternative approaches for verifiable LLM-guided code optimization.
Agentic science is transforming the landscape of computational work, extending to scientific pipelines and workload managers. The workloads require specialized hardware within and across institutions. If assessing workload needs against environments is required for scheduling, automated discovery of resources is an essential step. In this paper, we present a hierarchical, dynamic architecture and software to discover resources across diverse cloud, edge, and HPC systems. The design enables concurrent, asynchronous negotiation, selection, and dispatch of requests for work using secretary agents. The agents probe and discover 51 real and simulated providers across 7 categories. We perform 19,973 negotiation and 6,952 selection simulations to assess reliability of decisions, demonstrating high (87.71\%) negotiation accuracy and selection costs comparable to more traditional strategies. Designed for extensibility and currently supporting the Genesis Mission, this architecture exemplifies the importance of careful coordination between agents, discovery tools, and infrastructure for agentic science.
Adrian P. Dieguez, Victor Conchello Vendrell, Alex Batlle +3cs.DC cs.AI cs.LG
Knowledge Distillation (KD) enables training smaller student models under the guidance of larger teacher models, and the widely adopted TRL library implements it. Yet, TRL treats both models symmetrically, missing opportunities to exploit their pronounced asymmetry in memory footprint, and communication requirements. This paper presents an HPC-aware methodology for KD that decouples teacher and student partitioning efficiently. Our approach achieves up to 67% higher samples-per-second than TRL by avoiding unnecessary teacher-model data structures and selecting the best split strategy. We combine vertical and horizontal partitioning of models, deriving an analytical expression that identifies the existence of inflection points between splitting regimes. These results showed that exploiting teacher--student asymmetry through topology-aware parallelism notably accelerated GKD training on production HPC clusters at our company
Anas Nassar, Steve Mohr, Leonard Apanasevich +1cs.DC cs.AI
Researchers and practitioners working with large language models face a fragmented landscape: local models are free and private but hardware limits the model size and context windows a researcher can use; institutional HPC centers offer powerful GPU resources at no marginal cost and keep data within institutional boundaries, but operate behind firewalls and are designed for batch jobs rather than interactive use; commercial cloud APIs provide frontier-model quality on demand but impose significant cost and data retention policies unsuitable for sensitive research data. No existing system unifies all three. STREAM (Smart Tiered Routing Engine for AI Models) addresses this gap with four contributions: (1) a three-tier routing architecture combining local, HPC, and cloud inference with a local LLM-based complexity judge; (2) a dual-channel HPC streaming architecture that separates the Globus Compute control plane (authentication and job dispatch) from a WebSocket relay data plane (token delivery), enabling sub-second TTFT (0.54 s median, 21.1x over batch mode's 11.40 s) through institutional firewalls without VPN or firewall rule changes, with end-to-end AES-256-GCM encryption ensuring the relay operator cannot read token payloads; (3) tier-aware context summarization that prevents long conversations from forcing simple queries onto expensive tiers; and (4) an HPC-as-API proxy mode that exposes HPC inference as an OpenAI-compatible endpoint callable from any standard client with no HPC expertise, a deployment pattern made practical only by the sub-second TTFT of contribution (2). Llama 3.2 3B achieves 85.1% free-tier retention on a 1,200-query benchmark spanning ten domains. Measured TTFT: 0.26 s local, 0.54 s HPC (relay), 1.68 s cloud.
Uncertainty in the terrestrial carbon cycle remains a major constraint in climate projections, partly driven by the uncertainties affecting the land surface representation and variability in Earth system models. To address this limitation, we present a data-driven framework AI4Land, for generating high-resolution historical reconstructions and future projections of key land surface variables. The framework follows a two-phase approach using a U-Net architecture. In the first phase, which is the focus of this work, it reconstructs annual land use and land cover by integrating coarse-resolution scenario data with static geophysical features. In a planned second phase, the resulting high-resolution maps will be used to predict dynamic biophysical variables, particularly leaf area index, at finer temporal scales. Trained on Earth observation data, the models learn to reproduce spatially explicit and physically consistent land surface patterns, extending temporal coverage to periods lacking direct observations. AI4Land was developed and trained on MareNostrum5, demonstrating how GPU-accelerated HPC infrastructure enables global-scale climate AI pipelines. The final product is a suite of open-source emulators designed for real-time coupling with digital twin platforms, such as those developed under the Destination Earth initiative. By delivering realistic and evolving land surface conditions on demand, this work aims to reduce critical uncertainties and improve the predictive power of next-generation climate simulations.
Modernization of legacy scientific codes is often necessary to keep up with the ever-evolving changes in the compute resource ecosystem. Parallelization and migration from poorly supported software ecosystems are two of the most time-consuming activities in the research software engineering field. This paper presents our experience in the successful, two-phase AI-assisted modernization of NMAP-RKPM, a roughly 60,000-line, 3D explicit solid mechanics physics engine based on the Reproducing Kernel Particle Method (RKPM). We converted this single-threaded, Fortran based MPI application into a OpenMP-parallel C++ based MPI tool in the span of a few months. While Large Language Model (LLM) based tools on their own proved inadequate, we developed a highly structured "hand-holding" agentic AI methodology, like providing manually created examples, ensuring continuous buildability and limiting session scope, that was instead highly effective. The paper provides both the AI-assisted steps that were successful and the problems that we had to overcome, alongside the reasoning behind the chosen path.
Large language models (LLMs) are increasingly integrated into high-performance computing (HPC) workflows, accelerating scientific discovery through diverse perspectives such as code generation and domain-specific decision-making. Yet, how soft errors propagate and affect LLM inference remains largely unexplored. To bridge this gap, we present a comprehensive study on error propagation in LLM inference, enabled by our proposed LLMFI, a configurable and deterministic fault-injection framework. Using LLMFI, we systematically inject faults across three open-weighted LLMs and thirteen representative tasks, covering reasoning, multilingual, mathematical, and coding domains. In addition, we conduct fine-grained case studies that reveal critical vulnerability patterns. Overall, our study yields 17 takeaways that advance the understanding of error propagation in LLM inference and introduces four low-overhead directions to improve reliability through software-only modification, offering practical guidance for future error detection and mitigation.
Connor Pedersen, Dong H. Ahn, Michel Migdal +2cs.DC cs.LG
We present Overall FLOP Utilization (OFU), a hardware-level, precision-agnostic GPU efficiency metric for AI workloads on HPC systems, derived from two on-chip performance counters: Tensor Pipe Activity and SM clock frequency. OFU requires no application instrumentation and works across GPU generations and numeric precisions. We characterize five properties of the OFU approximation -- tile quantization, floating-point precision scaling, clock sampling noise, Tensor Core clock domains, and non-tensor undercounting -- through controlled GEMM experiments on H100 and GB200 across FP16, TF32, FP8, and NVFP4. After tile-quantization correction, OFU predicts application-level MFU to within <=2 percentage points. Against 608 production training jobs, OFU achieves r = 0.78 correlation with application-level MFU and surfaces two framework-level FLOPs miscalculations. Deployed across large-scale GPU fleets, OFU has detected a 2.5x efficiency regression and tracked precision-dependent utilization changes in mixed-precision pretraining. Our evaluation and operational experience suggest OFU is a practical, deployment-ready complement to application-level MFU for continuous fleet-wide efficiency monitoring.
High-performance computing (HPC) is increasingly important for scalable quantum chemistry workflows that couple classical generative models, quantum circuit simulation, and selected configuration interaction postprocessing. We present the generative quantum-inspired Kolmogorov-Arnold eigensolver (GQKAE), a parameter-efficient extension of the generative quantum eigensolver (GQE) for quantum chemistry. GQKAE replaces the parameter-heavy feed-forward network components in GPT-style generative eigensolvers with hybrid quantum-inspired Kolmogorov-Arnold network modules, forming a compact HQKANsformer backbone. The method preserves autoregressive operator selection and the quantum-selected configuration interaction evaluation pipeline, while using single-qubit DatA Re-Uploading ActivatioN modules to provide expressive nonlinear mappings. Numerical benchmarks on H4, N2, LiH, C2H6, H2O, and the H2O dimer show that GQKAE achieves chemical accuracy comparable to the GPT-based GQE architecture, while reducing trainable parameters and memory by approximately 66% and improving wall-time performance. For strongly correlated systems such as N2 and LiH, GQKAE also improves convergence behavior and final energy errors. These results indicate that quantum-inspired Kolmogorov-Arnold networks can reduce classical-side overhead while preserving circuit-generation quality, offering a scalable route for HPC-quantum co-design on near-term quantum platforms.
Federated learning (FL) across multiple HPC facilities faces stochastic admission delays from batch schedulers that dominate wall-clock time. Synchronous FL suffers from severe stragglers, while asynchronous FL accumulates stale updates when queues spike. We propose FedQueue, a queue-aware FL protocol that incorporates scheduler delays directly into training and aggregation, which (i) predicts per-facility queue delays online to budget local work, (ii) applies cutoff-based admission that buffers late arrivals to bound staleness, and (iii) performs staleness-aware aggregation to stabilize heterogeneous local workloads. We prove the convergence for non-convex objectives at rate $\mathcal{O}(1/\sqrt{R})$ under bounded staleness, and show that the admission controls yield bounded staleness with high probability under queue-prediction error. Real-world cross-facility deployment of FedQueue shows 20.5% improvement over baseline algorithms. Controlled queue simulations demonstrate robust improvement over the baselines; in particular, about 34% reduction in time to reach a target accuracy level under high queue variance and non-IID partitions.