High-Performance Computing

Also known as HPC

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High-performance computing studies how to make large computations run efficiently on multicore CPUs, GPUs, and distributed clusters, supporting applications from scientific simulation to large-scale AI. Common approaches include parallel programming with MPI and OpenMP, GPU kernels and compiler optimization, and algorithms that reduce data movement and communication. Scheduling, load balancing, and collective communication help coordinate work across heterogeneous machines and facilities. A central challenge is scaling performance without sacrificing correctness, portability, or efficient use of memory and network resources.

Latest papers

143 papers10 papers in the last four weeks, down 41% on the four weeks before. 0.1% of all new papers.

May 14, 2026

Parallelizing Counterfactual Regret Minimization

Parallelization has played an instrumental role in the field of artificial intelligence (AI), drastically reducing the time taken to train and evaluate large AI models. In contrast to its impact in the broader field of AI, applying parallelization to computational game solving is relatively unexplored, despite its great potential. In this paper, we parallelize the family of counterfactual regret minimization (CFR) algorithms, which were central to important breakthroughs for solving large imperfect-information games. We present a generalized parallelization framework, reframing CFR as a series of linear algebra operations. Then, existing techniques for parallelizing linear algebra operations can be applied to accelerate CFR. We also describe how our technique can be applied to other tabular members of the CFR family of algorithms, including the state-of-the-art, such as CFR+, discounted CFR, and predictive variants of CFR. Experimentally, we show that our CFR implementation on a GPU is up to four orders of magnitude faster than Google DeepMind OpenSpiel's CFR implementations on a CPU.

Juho Kim, Tuomas Sandholm

Computer Science Department Carnegie Mellon University · Computer Science Department, CMU · Strategic Machine, Inc. +2

GPU Acceleration Imperfect-Information Games Game Theory High-Performance Computing Counterfactual Regret Minimization Regret Minimization

May 13, 2026

A Neural Hierarchical-Matrix Preconditioner for Real-Time GPU Solves

Interactive simulation solves Ax=b for a sparse SPD A that changes every frame, inside an 8-16 ms budget. At a few thousand unknowns, the setup of algebraic multigrid alone exceeds that budget, while Jacobi and other local preconditioners have no setup but cannot move error across the domain. We learn a preconditioner for this gap: a graph-and-attention network predicts an SPD approximate inverse in H^2-matrix format. On a spatially ordered 3D mesh, blocks of the true inverse lose rank as the clusters they couple move apart; the nested bases of the format follow that decay, so inference and apply are dominated by leaf-block work linear in N, where a dense inverse costs N^2. Our main finding concerns training. Probe losses reach M only through a product with A, so their gradient vanishes on the near-null modes that set the conjugate-gradient iteration count. A truncated Kaporin condition number has no such factor; changing only the objective cuts iterations on a held-out frame from 116 to 33. On a ladder of stiff tetrahedral diffusion problems ours alone fits an 8.3 ms (120 fps) frame from N=572 to 3,647.

Carl Osborne, Minghao Guo, Crystal Owens +1

MIT CSAIL, Cambridge, USA

Graph Neural Networks High-Performance Computing Physics-Based Simulation

May 13, 2026

PerfCodeBench: Benchmarking LLMs for System-Level High-Performance Code Optimization

Large language models (LLMs) can often generate functionally correct code, but their ability to produce efficient implementations for performance-critical systems tasks remains limited. Existing code benchmarks mainly emphasize correctness or algorithmic problem solving, while realistic systems-level optimization is still underexplored. To address this gap, we introduce PerfCodeBench, an executable benchmark for evaluating LLMs on high-performance code optimization. The tasks require system-level implementation choices, hardware-aware optimization, and careful handling of performance bottlenecks. Each task includes executable correctness checks, a baseline implementation, and a reference optimized solution. This allows us to evaluate both correctness and runtime-oriented efficiency. Our evaluation on a broad set of state-of-the-art LLMs shows a clear gap between model-generated code and expert-optimized implementations. The gap is especially large on tasks involving parallelism and GPU operations. Current models also show weaknesses in cross-language robustness and in consistently reaching expert-level efficiency. These results suggest that performance-aware evaluation are still needed. LLMs should move beyond generating merely correct code toward producing efficient systems software. We submit the benchmark data, evaluation infrastructure, and complete logs of all LLMs-generated code at https://anonymous.4open.science/r/perfcodebench-7CDE.

Huihao Jing, Wenbin Hu, Shaojin Chen +5

HKUST · NYU · SWUPL

Benchmark Design High-Performance Computing Code Generation Evaluation Code Generation Benchmarks LLM Code Generation

May 10, 2026

Metal-Sci: A Scientific Compute Benchmark for Evolutionary LLM Kernel Search on Apple Silicon

We present Metal-Sci, a 10-task benchmark of scientific Apple Silicon Metal compute kernels spanning six optimization regimes (stencils, all-pairs in

n

-body problems, multi-field Boltzmann, neighbor-list molecular dynamics, multi-kernel PDE, FFT). Each task ships a CPU reference, a roofline-anchored fitness function, and a held-out generalization size. We pair the benchmark with a lightweight harness for automatic kernel search that runtime-compiles each candidate, scores it against the roofline across multiple sizes, and feeds structured compile and per-size correctness diagnostics back to a frozen LLM driving a

(1{+}1)

evolutionary loop. We report matched single-model sweeps of Claude Opus 4.7, Gemini 3.1 Pro, and GPT 5.5 on M1 Pro: in-distribution self-speedups span

1.00\times

to

10.7\times

. Beyond raw speedup, our central methodological claim is structural: the held-out gate scoring function

Φ_\mathcal{T}

(evaluated once at end-of-run on a configuration the agent never sees during search) functions as a cheap mechanical oversight primitive on this automatic search loop, catching e.g. an Opus template <uint D> HMC win that returns wrong samples at unseen dimensions, and a GPT FFT3D best that wins in-distribution at

2.95\times

speedup but collapses to

0.23\times

on a

256^3

held-out cube, a silent regression that the in-distribution score alone cannot see. Code at https://github.com/vicgalle/metal-sci-kernels

Víctor Gallego

Komorebi AI Technologies, Madrid, Spain

GPU Kernel Optimization Benchmark Design High-Performance Computing Large Language Model-Guided Optimization

May 10, 2026

DisagMoE: Computation-Communication overlapped MoE Training via Disaggregated AF-Pipe Parallelism

Mixture-of-experts (MoE) architectures enable trillion-parameter LLMs with sparsely activated experts. Expert parallelism (EP) is a widely adopted MoE training strategy, but it suffers from severe all-to-all communication bottlenecks, which is exaggerated by the limited inter-node network bandwidth as the growing model size requires distributing experts across GPU nodes. Prior work focused on overlapping these all-to-all communications with feed-forward network (FFN) and self-attention computations, which often leaves residual network-bound stalls due to inherent imbalance in attention and FFN layers' computation-communication ratios. We present DisagMoE, a disaggregated MoE training system that jointly optimizes model placement and scheduling for maximal efficiency. DisagMoE separates attention and FFN layers into disjoint GPU groups, introduces a multi-stage pipeline with uni-directional, many-to-many communications, and employs a computation-communication roofline model to balance GPU and network bandwidth allocation among the attention and FFN groups. DisagMoE is implemented on Megatron-LM, and evaluation shows that DisagMoE improves training efficiency across multiple MoE models with up to 1.8x speedup on 16-node 8xH800 clusters.

Zhichen Zeng, Chi-Chih Chang, Jiayi Wang +10

ByteDance Seed · University of Washington · Cornell University

Expert Parallelism Communication-Efficient Distributed Training High-Performance Computing Distributed Training Mixture-of-Experts Models Pipeline Parallelism

May 8, 2026

CUDAHercules: Benchmarking Hardware-Aware Expert-level CUDA Optimization for LLMs

Large language models show promise for automated CUDA programming, however even the strongest coding models (e.g., Claude-Opus-4.6) may still fall short of expert-level, architecture-aware optimization. We introduce CUDAHercules, a benchmark that evaluates generated CUDA against end-to-end human-expert SOTA systems. It spans single kernels, module-level operators, full applications, and unsolved challenge tasks across Ampere, Hopper, and Blackwell GPUs, with end-to-end tasks gated by domain-specific semantic validators. Evaluating models such as Claude-Opus-4.6 and GPT-5.4 shows a large gap between runnable CUDA and expert CUDA engineering: models often compile and pass tests, but rarely recover the optimization strategies needed to match expert performance. Application semantics further reduce success, and iterative or tool-augmented feedback can improve correctness while drifting toward slow fallback implementations. These results show that automated CUDA programming remains far from fully solved and requires stronger hardware reasoning, better tool use, and training objectives that connect code understanding to hardware architecture-grounded intelligence.

Shiyang Li, Zijian Zhang, Guangyan Sun +5

University of Minnesota · Northeastern University

LLM Evaluation GPU Kernel Optimization GPU Acceleration High-Performance Computing Large Language Model-Guided Optimization Code Generation+1

May 8, 2026

HPC-LLM: Practical Domain Adaptation and Retrieval-Augmented Generation for HPC Support

Modern scientific research increasingly depends on High-Performance Computing (HPC) infrastructures, yet many researchers face significant operational barriers when interacting with cluster environments, job schedulers, GPU resources, and parallel computing frameworks. General-purpose large language models (LLMs) provide useful coding assistance but often lack the domain-specific operational knowledge required for reliable HPC support. This paper presents HPC-LLM, a retrieval augmented and domain-adapted assistant designed to support common HPC workflows including Slurm scheduling, MPI execution, GPU utilization, filesystem management, and cluster troubleshooting. The proposed framework integrates automated documentation ingestion, dense retrieval, lightweight domain adaptation using QLoRA, and local inference within a modular orchestration pipeline. To support domain adaptation, we construct an HPC-oriented corpus from publicly available university HPC documentation, curated operational examples, and synthetic instruction-answer pairs generated from retrieved HPC content. The resulting dataset contains approximately 9,000 to 24,000 HPC-focused training examples spanning job scheduling, GPU computing, distributed training, storage systems, and cluster administration topics. We fine-tune Llama 3.1 8B using QLoRA and evaluate the resulting model against several open weight baselines under retrieval-augmented settings on JetStream2 infrastructure. Experimental results indicate that the adapted 8B model achieves performance comparable to substantially larger general-purpose models while operating under significantly lower GPU memory requirements and inference latency. In particular, the adapted model approaches the performance of Qwen 2.5 14B while requiring substantially fewer computational resources.

Nourin Shahin, Izzat Alsmadi

Texas A&M University San Antonio

Retrieval-Augmented Generation Domain Adaptation High-Performance Computing LLM Fine-Tuning Domain Adaptation for LLMs

May 6, 2026

Piper: Efficient Large-Scale MoE Training via Resource Modeling and Pipelined Hybrid Parallelism

Frontier models increasingly adopt Mixture-of-Experts (MoE) architectures to achieve large-model performance at reduced cost. However, training MoE models on HPC platforms is hindered by large memory footprints, frequent large-scale communication across heterogeneous networks, and severe workload imbalance. To characterize these challenges, we develop a mathematical model that quantifies memory, compute, and communication requirements for MoE configurations under various parallelization schemes, verified through micro-benchmarking, code instrumentation, and hardware profiling. Our analysis identifies performance bottlenecks: all-to-all latency at scale from expert parallelism, insufficient compute-communication overlap, low GPU utilization from imbalanced skinny GEMMs, and the absence of platform-aware hybrid parallelization strategies. To address these, we introduce Piper, a framework that leverages resource modeling to identify efficient training strategies for MoE models on target HPC platforms, applying pipeline parallelism with optimized schedules. Piper achieves 2-3.5X higher MFU than state-of-the-art frameworks such as X-MoE, and a novel all-to-all algorithm delivers 1.2-9X bandwidth over vendor implementation.

Sajal Dash, Feiyi Wang

Oak Ridge National Laboratory Oak Ridge, USA

Communication-Efficient Distributed Training High-Performance Computing Mixture-of-Experts Models Pipeline Parallelism

May 6, 2026

comokit4py : a python package to ease COMOKIT agent based model simulation integration into a high performance computing workflow

Agent-based model (ABM) are a kind of computer model that makes it possible to simulate a set of autonomous interacting programs called agents in a shared virtual environment. Among other application field, it has been commonly used to simulate social phenomena such as urban segregation, opinion dynamic or epidemiological crisis [1]. Recently, a research emphasis has been put on ABM to study in silico the impact of non-pharmaceutical interventions to mitigate the SARS-CoV-2 outbreak of 2020, with few of them that had a great impact on global political responses [2]. Among the model used COMOKIT [3] has been design to simulate the every-day-life of inhabitant of various cities in Vietnam and test policy interventions for various COVID-19 spread scenarios. Such endeavor required huge computational power to handle a huge number of simulation replication over a large set of parameters. In this proposal we present a python package that enables to easily generate, explore and build reports for any COMOKIT experiment to be launched over High-Performance Computing (HPC) infrastructure.

Arthur Brugière, Kévin Chapuis

UMMISCO UMI 209, SU/IRD Bondy, France · Thuyloi University 175 Tay Son, Dong Da, Hanoi, Vietnam · ESPACE-DEV, Univ Montpellier, IRD, Univ Antilles, Univ Guyane, Univ R´eunion Montpellier, France

High-Performance Computing Agent-Based Modeling Scientific Workflow Automation

May 5, 2026

Tile-Level Activation Overlap for Efficient LLM Inference

SwiGLU is the dominant MLP activation in modern large language models, yet its intermediate tensor materialization costs 9-37% of MLP execution time. We present two complementary CUTLASS-based SM90 kernels that fuse SwiGLU into GeMM at the tile level. Kernel-1 overlaps Swish computation on the Gate accumulator with Up-tile loading using the Pingpong warp-specialized schedule; Kernel-2 interleaves SwiGLU with tile stores via a custom Epilogue Visitor Tree. Evaluated on Qwen-2.5 models (0.5B-72B) on NVIDIA H100, our kernels achieve up to 2.47x speedup over PyTorch, shifting workloads from memory-bound to compute-bound and reaching 79.5% peak BF16 utilization. We demonstrate that torch.compile cannot replicate this fusion (3-7x slower than our kernels), validating the need for hand-crafted tile-level design. Our fused kernels are also numerically superior, achieving zero mismatches compared to 4.5-11% for cuBLAS.

Abhinav Jangda, Tyler Sorensen, Sebastian Burckhardt +3

Microsoft Research · Microsoft

LLM Inference Efficiency GPU Kernel Optimization GPU Acceleration LLM Inference High-Performance Computing

May 5, 2026

A Workflow-Oriented Framework for Asynchronous Human-AI Collaboration in Hybrid and Compute-Intensive HPC Environments

Human involvement is critical in training and deploying AI systems in high-stakes defence and security contexts. However, real-time interaction is impractical in HPC environments due to compute intensity and resource constraints. We present a workflow framework that enables asynchronous human-AI collaboration across hybrid infrastructures, including HPC clusters, local machines, and cloud platforms. Workflows can pause at defined checkpoints for human input without halting underlying compute jobs, preventing idle resources and enabling non-blocking supervision. The framework supports interaction with SLURM-based scheduling, containerized and native tasks, and is customized for scenarios requiring human judgment and adaptability. We demonstrate its application in model training on systems like MareNostrum 5, highlighting benefits in portability, efficiency, and oversight in operational AI workflows.

Sergio Mendoza, Cedric Bhihe, Natalia Zamora +5

1Barcelona Supercomputing Center, Spain · 2NTT DATA, Spain

High-Performance Computing Human-in-the-Loop AI Human Oversight of AI Human-AI Collaboration

May 4, 2026

FedQueue: Queue-Aware Federated Learning for Cross-Facility HPC Training

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, up to 60% reduction in time to reach a target accuracy level under high queue variance and non-IID partitions.

Yijiang Li, Emon Dey, Zilinghan Li +3

Mathematics and Computer Science Division, Argonne National Laboratory, Lemont, IL, USA · Data Science and Learning Division, Argonne National Laboratory, Lemont, IL, USA

Federated Learning Aggregation High-Performance Computing Asynchronous Federated Learning Federated Learning Heterogeneous Federated Learning

Apr 30, 2026

VkSplat: High-Performance 3DGS Training in Vulkan Compute

We present VkSplat, a high-performance, cross-vendor 3D Gaussian Splatting (3DGS) training pipeline implemented fully in Vulkan compute, addressing performance and compatibility limitation of existing training pipelines. With various optimizations, we achieve

3.3\times

speed and

33\%

VRAM reduction over CUDA+PyTorch baseline, maintaining quality, and demonstrating compatibility across GPU vendors. To the best of our knowledge, this is the first fully-Vulkan-based 3DGS training pipeline that achieves state-of-the-art performance. Code: https://github.com/harry7557558/vksplat

Jingxiang Chen, Mohamed Ibrahim, Yang Liu

Huawei Canada

3D Gaussian Splatting 3DGS Acceleration GPU Kernel Optimization GPU Acceleration High-Performance Computing 3DGS Training

Apr 29, 2026

A High-Throughput Compute-Efficient POMDP Hide-And-Seek-Engine (HASE) for Multi-Agent Operations

Reinforcement Learning (RL) algorithms exhibit high sample complexity, particularly when applied to Decentralized Partially Observable Markov Decision Processes (Dec-POMDPs). As a response, projects such as SampleFactory, EnvPool, Brax, and IsaacLab migrate parallel execution of classic environments such as MuJoCo and Atari into C++ thread pools or the GPU to decrease the computational cost of environment steps. We are interested in optimizing the decision-level of human-AI joint operations, so we introduce a compute-efficient Dec-POMDP engine natively architected in C++ called Hide-And-Seek-Engine. By employing Data-Oriented Design (DOD) principles, explicit 64-byte cache-line alignment to remove false sharing, and a zero-copy PyTorch memory bridge using pinned memory and Direct Memory Access (DMA), our engine sustains throughput of up to 33,000,000 steps per second (SPS) in a single-agent, 1024-environment, decentralized observations on an AMD Ryzen 9950X (16 cores). Ten agents reduces FPS to 7M SPS with generating random actions contributing 1/3rd the total runtime for reference. The engine achieves a throughput increase of approximately 3,500

\times

over the baseline single threaded vectorized NumPy implementation and successfully trains cooperative multi-agent policies via PPO, DQN, and SAC in minutes, validating both its performance and generality.

Timothy Flavin, Sandip Sen

High-Performance Computing Partially Observable Markov Decision Processes Decentralized MARL

Apr 29, 2026

FloatSOM: GPU-Accelerated, Distributed, Topology-Flexible Self-Organizing Maps

GPU-accelerated Self-Organizing Map (SOM) implementations are among the most competitive options for large-scale SOM analysis, but growing dataset sizes increasingly challenge their practical use because workloads no longer fit cleanly within device-memory limits. We introduce FloatSOM, a SOM framework for scalable training and deployment that supports multi-GPU execution, out-of-memory disk-backed streaming, and novel topologies beyond regular lattices. We evaluate FloatSOM on 14 synthetic and real benchmark datasets together with controlled speed scaling benchmarks, and show that these improved topologies, combined with topology-aware hyperparameter fine-tuning, yield lower quantization error than current state-of-the-art SOM baselines. FloatSOM also sustains this performance at large scale with high-throughput distributed execution; in the largest benchmark, it trains a 1024-node SOM network on 1,000,000,000 samples with 50 features in 6.16 minutes on 8 GPUs across two separate high-performance-computing nodes.

Tony Xu, Sarah Klamt, Katherine Turner +3

John Curtin School of Medical Research, Australian National University · Department of Information Technology and Electrical Engineering, ETH Zürich · Mathematical Data Science Centre, Australian National University +2

GPU Acceleration High-Performance Computing Distributed Training Self-Organizing Maps

Apr 28, 2026

RaMP: Runtime-Aware Megakernel Polymorphism for Mixture-of-Experts

The optimal kernel configuration for Mixture-of-Experts (MoE) inference depends on both batch size and the expert routing distribution, yet production systems dispatch from batch size alone, leaving 10-70% of kernel throughput unrealized. We present RaMP, a routing-aware dispatch framework. A performance-region analysis derives, from hardware constants alone, when each optimization helps, correctly predicting all 8 tested architectures, including 3 unseen. A four-parameter wave cost model selects the fastest configuration from the runtime expert histogram, achieving 0.93% mean regret versus exhaustive search, fitted from just 10-24 minutes of one-time profiling per model. Because the model depends only on CTA grid geometry, it is kernel-agnostic: applied to Alpha-MoE, it delivers 1.14x with no source modification. Paired with a co-designed CuTe DSL kernel exposing 134-268 polymorphic configurations, RaMP delivers 1.22x kernel speedup over static dispatch and 1.30x end-to-end speedup in vLLM serving over Triton, 1.41x over DeepGEMM, and 1.13x over FlashInfer CUTLASS.

Vyom Sharma, Debajyoti Datta

Hippocratic AI

GPU Kernel Optimization GPU Acceleration High-Performance Computing Mixture-of-Experts Inference LLM Inference Acceleration

Apr 26, 2026

ELSA: Exact Linear-Scan Attention for Fast and Memory-Light Vision Transformers

Existing attention accelerators often trade exact softmax semantics, depend on fused Tensor Core kernels, or incur sequential depth that limits FP32 throughput on long sequences. We present ELSA, an algorithmic reformulation of online softmax attention that (i)~preserves exact softmax semantics in real arithmetic with a provable

\mathcal{O}(u\log n)

FP32 relative error bound; (ii)~casts the online softmax update as a prefix scan over an associative monoid

(m,S,W)

, yielding

O(n)

extra memory and

O(\log n)

parallel depth; and (iii)~is Tensor-Core independent, implemented in Triton and CUDA C++, and deployable as a drop-in replacement requiring no retraining or weight modification. Unlike FlashAttention-2/3, which rely on HMMA/GMMA Tensor Core instructions and provide no compatible FP32 path, ELSA operates identically on A100s and resource-constrained edge devices such as Jetson TX2 -- making it the only hardware-agnostic exact-attention kernel that reduces parallel depth to

O(\log n)

at full precision. On A100 FP32 benchmarks (1K--16K tokens), ELSA delivers

1.3

--

3.5\times

speedup over memory-efficient SDPA and

1.97

--

2.27\times

on BERT; on Jetson TX2, ELSA achieves

1.5

--

1.6\times

over Math (64--900 tokens), with

17.8

--

20.2\%

throughput gains under LLaMA-13B offloading at

\ge

32K. In FP16, ELSA approaches hardware-fused baselines at long sequences while retaining full FP32 capability, offering a unified kernel for high-precision inference across platforms. Our code and implementation are available at https://github.com/ming053l/ELSA.

Chih-Chung Hsu, Xin-Di Ma, Wo-Ting Liao +1

Advanced Computer Vision Laboratory, National Yang Ming Chiao Tung University

Efficient Transformer Inference Softmax Attention GPU Acceleration Self-Attention High-Performance Computing Vision Transformer+3

Apr 26, 2026

Multi-Plane HyperX: A Low-Latency and Cost-Effective Network for Large-Scale AI and HPC Systems

Multi-plane architectures have become increasingly prevalent in the Fat-Tree networks of AI data centers. By leveraging multiple ports on a single network interface card (NIC) or multiple NICs within a scale-up domain, each port or NIC is allocated to an independent network plane, thereby provisioning the overall system with multiple network planes. However, no prior literature has explored the application of multi-plane technologies to direct networks such as HyperX. This paper investigates the multi-plane HyperX network and demonstrates that, compared to state-of-the-art network topologies like multi-plane Fat-Tree, Dragonfly, and Dragonfly+, the multi-plane HyperX architecture achieves a significantly smaller network diameter and superior cost-effectiveness.

Ziyu Wang, Fei Lei, Dezun Dong

College of Computer Science and Technology, National University of Defense Technology, Changsha, Hunan, China

High-Performance Computing

Apr 23, 2026

Decoupled DiLoCo for Resilient Distributed Pre-training

Modern large-scale language model pre-training relies heavily on the single program multiple data (SPMD) paradigm, which requires tight coupling across accelerators. Due to this coupling, transient slowdowns, hardware failures, and synchronization overhead stall the entire computation, wasting significant compute time at scale. While recent distributed methods like DiLoCo reduced communication bandwidth, they remained fundamentally synchronous and vulnerable to these system stalls. To address this, we introduce Decoupled DiLoCo, an evolution of the DiLoCo framework designed to break the lock-step synchronization barrier and go beyond SPMD to maximize training goodput. Decoupled DiLoCo partitions compute across multiple independent

learners'' that execute local inner optimization steps. These learners asynchronously communicate parameter fragments to a central synchronizer, which circumvents failed or straggling learners by aggregating updates using a minimum quorum, an adaptive grace window, and dynamic token-weighted merging. Inspired by

chaos engineering'', we achieve significantly improved training efficiency in failure-prone environments with millions of simulated chips with strictly zero global downtime, while maintaining competitive model performance across text and vision tasks, for both dense and mixture-of-expert architectures.

Arthur Douillard, Keith Rush, Yani Donchev +14

1Google DeepMind · 2Google Research

Language Model Pretraining Distributed Optimization High-Performance Computing Fault-Tolerant Distributed Training Distributed Training

Apr 17, 2026

Global Attention with Linear Complexity for Exascale Generative Data Assimilation in Earth System Prediction

Accurate Earth system prediction requires state inference from incomplete observations, but conventional two-stage data assimilation (DA) is computationally prohibitive because repeated PDE-based ensemble forecasts, observation updates, and intermediate data movement limit ensemble size at high resolution. We introduce STORM, a one-stage generative AI framework that reformulates DA as diffusion-based Bayesian posterior sampling, replacing online PDE ensemble forecasts with scalable AI inference. It further combines a spatiotemporal transformer with a global-attention algorithm that reduces complexity from quadratic to linear through scalable gradient propagation, enabling high-resolution, long-context Earth modeling. STORM scales to 74,400 GPUs on Frontier with 96--99% strong-scaling efficiency and up to 6 ExaFLOPs sustained BF16 throughput, while enabling 32,768-member ensembles for uncertainty quantification in 34 seconds on 4,096 GPUs. It scales to 20 billion spatiotemporal tokens and 177,000 temporal frames. Hurricane tracking and long-term climate reanalysis demonstrate improved accuracy, including benefits from longer temporal context and recovery of temperature extremes missed by forecast-only predictions.

Xiao Wang, Zezhong Zhang, Isaac Lyngaas +10

Oak Ridge National Laboratory, Oak Ridge, TN, USA · Auburn University, Auburn, AL, USA · Florida State University, Tallahassee, FL, USA +2

Climate Science High-Performance Computing Data Assimilation Climate Modeling Conditional Generative Modeling

Apr 17, 2026

Breaking the Training Barrier of Billion-Parameter Universal Machine Learning Interatomic Potentials

Universal Machine Learning Interatomic Potentials (uMLIPs), pre-trained on massively diverse datasets encompassing inorganic materials and organic molecules across the entire periodic table, serve as foundational models for quantum-accurate physical simulations. However, uMLIP training requires second-order derivatives, which lack corresponding parallel training frameworks; moreover, scaling to the billion-parameter regime causes explosive growth in computation and communication overhead, making its training a tremendous challenge. We introduce MatRIS-MoE, a billion-parameter Mixture-of-Experts model built upon invariant architecture, and {Janus}, a pioneering high-dimensional distributed training framework for uMLIPs with hardware-aware optimizations. Deployed across two Exascale supercomputers, our code attains a peak performance of 1.2/1.0 EFLOPS (24%/{35.5%} of theoretical peak) in single precision at over 90% parallel efficiency, compressing the training of billion-parameter uMLIPs from weeks to hours. This work establishes a new high-water mark for AI-for-Science (AI4S) foundation models at Exascale and provides essential infrastructure for rapid scientific discovery.

Yuanchang Zhou, Hongyu Wang, Yiming Du +12

State Key Lab of Processors, Institute of Computing Technology, Chinese Academy of Sciences · Independent Researcher · Sun Yat-Sen University

Machine Learning Interatomic Potentials Communication-Efficient Distributed Training High-Performance Computing Computational Materials Science

Apr 16, 2026

Xe-Forge: Multi-Stage LLM-Powered Kernel Optimization for Intel GPU

Porting deep learning algorithms to new hardware accelerators requires developers to repeatedly apply the same low-level optimizations -- quantization, memory access coalescing, tile size tuning, and architecture-specific workarounds -- to every Triton kernel in their code-base. This manual, repetitive effort is a major bottleneck: each kernel demands the same cycle of trial-and-error profiling against hardware constraints that vary across devices, yet the underlying optimization patterns remain largely consistent. We present Xe-Forge, a multi-stage LLM-powered pipeline that automates this process for Intel GPU. Given a functionally correct Triton kernel, the system applies up to nine optimization stages -- from algorithmic restructuring and operator fusion through block pointer modernization, GPU-specific tuning, and open-ended discovery -- each driven by a Chain-of-Verification-and-Refinement (CoVeR) agent that generates candidates, validates them on real hardware, and iterates on failures. A curated knowledge base encodes Intel GPU constraints (power-of-two warp counts, GRF modes, SLM sizing) that are absent from LLM training data, keeping the model within architecturally valid bounds. We evaluate Xe-Forge on 97 Level-2 KernelBench kernels and Flash Attention on the Intel Arc Pro B70, achieving a 1.17x geometric mean speedup over PyTorch eager with 67% of kernels improving, nine kernels exceeding 5x (up to 82x), and 2--13.3x speedups on Flash Attention across all tested configurations without regression -- demonstrating that structured domain knowledge with hardware-in-the-loop verification can systematically eliminate the repetitive porting effort that currently gates algorithm deployment on new accelerators.

Marcin Spoczynski, Daniel Fleischer, Moshe Berchansky +5

Intel Corporation

GPU Kernel Optimization GPU Acceleration High-Performance Computing Large Language Model-Guided Optimization

Apr 16, 2026

Nautilus: An Auto-Scheduling Tensor Compiler for Efficient Tiled GPU Kernels

We present Nautilus, a novel tensor compiler that moves toward fully automated math-to-kernel optimization. Nautilus compiles a high-level algebraic specification of tensor operators into efficient tiled GPU kernels. Nautilus's successive lowering design allows high-level optimizations, expression rewrites, and tile optimizations to be jointly applied in a single end-to-end system. Nautilus presents a novel auto-scheduler that discovers sequences of high-level optimizations, while preserving the regular program structure needed by tile optimizers. Nautilus's auto-scheduler captures complex interactions and trade-offs in the high-level optimizations, including aggressive global transformations like advanced reduction fusion. Nautilus is the first end-to-end tensor compiler capable of starting from a math-like description of attention and automatically discovering FlashAttention-3-like kernels, offloading the entire burden of optimization from the programmer to the compiler. Across five transformer-based models and 150 evaluation configurations on NVIDIA GH200 and RTX 5090 GPUs, Nautilus achieves up to 23% higher throughput than state-of-the-art compilers on GH200 and up to 42% on RTX 5090, while matching or exceeding manually written cuDNN kernels on many long-sequence configurations.

Yifan Zhao, Yuchen Yang, Matei Budiu +1

University of Illinois Urbana-Champaign USA

GPU Kernel Optimization GPU Acceleration High-Performance Computing GPU Kernel Generation

Apr 15, 2026

Exascale Multi-Task Graph Foundation Models for Imbalanced, Multi-Fidelity Atomistic Data

We present an exascale workflow for materials discovery using atomistic graph foundation models built on HydraGNN. We jointly train on 16 open first-principles datasets (544+ million structures covering 85+ elements) using a multi-task architecture with per-dataset heads and a scalable ADIOS2/DDStore data pipeline. On Frontier, we execute six large-scale DeepHyper hyperparameter optimization campaigns in FP64 and promote the top-performing message-passing models to sustained 2,048-node training, yielding a PaiNN-based lead model. The resulting model enables billion-scale screening, evaluating 1.1 billion atomistic structures in 50 seconds, compressing a workload that would require years of first-principles computation, and supports data-scarce fine-tuning across diverse downstream tasks. We quantify precision-performance tradeoffs (BF16/FP32/FP64), demonstrate transfer across twelve chemically diverse downstream tasks, and establish seamless strong- and weak-scaling across Frontier, Aurora, and Perlmutter. This work allows fast and reliable exploration of vast chemical design spaces that are otherwise inaccessible to first-principles methods.

Massimiliano Lupo Pasini, Jong Youl Choi, Kshitij Mehta +8

Computational Sciences and Engineering Division, Oak Ridge National Laboratory · Computer Science and Mathematics Division, Oak Ridge National Laboratory · National Center for Computational Sciences Division, Oak Ridge National Laboratory +2

Graph Foundation Models High-Performance Computing Machine Learning Interatomic Potentials Multi-Task Learning Multifidelity Modeling

Apr 14, 2026

LIFE -- an energy efficient advanced continual learning agentic AI framework for frontier systems

The rapid advancement of AI has changed the character of HPC usage such as dimensioning, provisioning, and execution. Not only has energy demand been amplified, but existing rudimentary continual learning capabilities limit ability of AI to effectively manage HPCs. This paper reviews emerging directions beyond monolithic transformers, emphasizing agentic AI and brain inspired architectures as complementary paths toward sustainable, adaptive systems. We propose LIFE, a reasoning and Learning framework that is Incremental, Flexible, and Energy efficient that is implemented as an agent centric system rather than a single monolithic model. LIFE uniquely combines four components to realize self evolving network management and operations in HPCs. The components are an orchestrator, Agentic Context Engineering, a novel memory system, and information lattice learning. LIFE can also generalize to enable a variety of orthogonal use cases. We ground LIFE in a specific closed loop HPC operations example for detecting and mitigating latency spikes experienced by critical micro services running on a Kubernetes like cluster.

Anne Lee, Gurudutt Hosangadi

AI Research Lab, Nokia Bell Labs, Naperville, USA · AI Research Lab, Nokia Bell Labs, Murray Hill, USA

Lifelong Learning Agents Energy-Efficient ML High-Performance Computing

Apr 9, 2026

Multi-Agent Orchestration for High-Throughput Materials Screening on a Leadership-Class System

The integration of Artificial Intelligence (AI) with High-Performance Computing (HPC) is transforming scientific workflows from human-directed pipelines into adaptive systems capable of autonomous decision-making. Large language models (LLMs) play a critical role in autonomous workflows; however, deploying LLM-based agents at scale remains a significant challenge. Single-agent architectures and sequential tool calls often become serialization bottlenecks when executing large-scale simulation campaigns, failing to utilize the massive parallelism of exascale resources. To address this, we present a scalable, hierarchical multi-agent framework for orchestrating high-throughput screening campaigns. Our planner-executor architecture employs a central planning agent to dynamically partition workloads and assign subtasks to a swarm of parallel executor agents. All executor agents interface with a shared Model Context Protocol (MCP) server that orchestrates tasks via the Parsl workflow engine. To demonstrate this framework, we employed the open-weight gpt-oss-120b model to orchestrate a high-throughput screening of the Computation-Ready Experimental (CoRE) Metal-Organic Framework (MOF) database for atmospheric water harvesting. The results demonstrate that the proposed agentic framework enables efficient and scalable execution on the Aurora supercomputer, with low orchestration overhead and high task completion rates. This work establishes a flexible paradigm for LLM-driven scientific automation on HPC systems, with broad applicability to materials discovery and beyond.

Thang Duc Pham, Harikrishna Tummalapalli, Fakhrul Hasan Bhuiyan +5

Computational Science (CPS) Division, Argonne National Laboratory, Lemont IL 60439, USA · Argonne Leadership Computing Facility (ALCF), Argonne National Laboratory, Lemont IL 60439, USA

Multi-Agent Orchestration Scientific Workflow Automation High-Performance Computing

Apr 8, 2026

Making Room for AI: Multi-GPU Molecular Dynamics with Deep Potentials in GROMACS

GROMACS is a de-facto standard for classical Molecular Dynamics (MD). The rise of AI-driven interatomic potentials that pursue near-quantum accuracy at MD throughput now poses a significant challenge: embedding neural-network inference into multi-GPU simulations retaining high-performance. In this work, we integrate the MLIP framework DeePMD-kit into GROMACS, enabling domain-decomposed, GPU-accelerated inference across multi-node systems. We extend the GROMACS NNPot interface with a DeePMD backend, and we introduce a domain decomposition layer decoupled from the main simulation. The inference is executed concurrently on all processes, with two MPI collectives used each step to broadcast coordinates and to aggregate and redistribute forces. We train an in-house DPA-1 model (1.6 M parameters) on a dataset of solvated protein fragments. We validate the implementation on a small protein system, then we benchmark the GROMACS-DeePMD integration with a 15,668 atom protein on NVIDIA A100 and AMD MI250x GPUs up to 32 devices. Strong-scaling efficiency reaches 66% at 16 devices and 40% at 32; weak-scaling efficiency is 80% to 16 devices and reaches 48% (MI250x) and 40% (A100) at 32 devices. Profiling with the ROCm System profiler shows that >90% of the wall time is spent in DeePMD inference, while MPI collectives contribute <10%, primarily since they act as a global synchronization point. The principal bottlenecks are the irreducible ghost-atom cost set by the cutoff radius, confirmed by a simple throughput model, and load imbalance across ranks. These results demonstrate that production MD with near ab initio fidelity is feasible at scale in GROMACS.

Luca Pennati, Andong Hu, Ivy Peng +2

KTH Royal Institute of Technology, Stockholm, Sweden

Molecular Dynamics Simulation High-Performance Computing GPU Acceleration Machine Learning Interatomic Potentials

Apr 6, 2026

Instruction-Tuned LLMs for Parsing and Mining Unstructured Logs on Leadership HPC Systems

Leadership-class HPC systems generate massive volumes of heterogeneous, largely unstructured system logs. Because these logs originate from diverse software, hardware, and runtime layers, they exhibit inconsistent formats, making structure extraction and pattern discovery extremely challenging. Therefore, robust log parsing and mining is critical to transform this raw telemetry into actionable insights that reveal operational patterns, diagnose anomalies, and enable reliable, efficient, and scalable system analysis. Recent advances in large language models (LLMs) offer a promising new direction for automated log understanding in leadership-class HPC environments. To capitalize on this opportunity, we present a domain-adapted, instruction-following, LLM-driven framework that leverages chain-of-thought (CoT) reasoning to parse and structure HPC logs with high fidelity. Our approach combines domain-specific log-template data with instruction-tuned examples to fine-tune an 8B-parameter LLaMA model tailored for HPC log analysis. We develop a hybrid fine-tuning methodology that adapts a general-purpose LLM to domain-specific log data, enabling privacy-preserving, locally deployable, fast, and energy-efficient log-mining approach. We conduct experiments on a diverse set of log datasets from the LogHub repository. The evaluation confirms that our approach achieves parsing accuracy on par with significantly larger models, such as LLaMA 70B and Anthropic's Claude. We further validate the practical utility of our fine-tuned LLM model by parsing over 600 million production logs from the Frontier supercomputer over a four-week window, uncovering critical patterns in temporal dynamics, node-level anomalies, and workload-error log correlations.

Ahmad Maroof Karimi, Jong Youl Choi, Charles Qing Cao +1

Oak Ridge National Laboratory, Oak Ridge, USA · University of Tennessee, Knoxville, USA

Document Parsing LLM Information Extraction LLM Fine-Tuning High-Performance Computing

Apr 6, 2026

AutoLALA: Automatic Loop Algebraic Locality Analysis for AI and HPC Kernels

Data movement is the primary bottleneck in modern computing systems. For loop-based programs common in high-performance computing (HPC) and AI workloads, including matrix multiplication, tensor contraction, stencil computation, and einsum operations, the cost of moving data through the memory hierarchy often exceeds the cost of arithmetic. This paper presents AutoLALA, an open-source tool that analyzes data locality in affine loop programs. The tool accepts programs written in a small domain-specific language (DSL), lowers them to polyhedral sets and maps, and produces closed-form symbolic formulas for reuse distance and data movement complexity. AutoLALA implements the fully symbolic locality analysis of Zhu et al. together with the data movement distance (DMD) framework of Smith et al. In particular, it computes reuse distance as the image of the access space under the access map, avoiding both stack simulation and Denning's recursive working-set formulation. We describe the DSL syntax and its formal semantics, the polyhedral lowering pipeline that constructs timestamp spaces and access maps via affine transformations, and the sequence of Barvinok counting operations used to derive symbolic reuse-interval and reuse-distance distributions. The system is implemented in Rust as a modular library spanning three crates, with safe bindings to the Barvinok library. We provide both a command-line interface and an interactive web playground with LaTeX rendering of the output formulas. The tool handles arbitrary affine loop nests, covering workloads such as tensor contractions, einsum expressions, stencil computations, and general polyhedral programs.

Yifan Zhu, Yekai Pan, Yanghui Wu +1

University of Rochester, USA

High-Performance Computing

Apr 6, 2026

LP-GEMM: Integrating Layout Propagation into GEMM Operations

In Scientific Computing and modern Machine Learning (ML) workloads, sequences of dependent General Matrix Multiplications (GEMMs) often dominate execution time. While state-of-the-art BLAS libraries aggressively optimize individual GEMM calls, they remain constrained by the BLAS API, which requires each call to independently pack input matrices and restore outputs to a canonical memory layout. In sequential GEMMs, these constraints cause redundant packing and unpacking, wasting valuable computational resources. This paper introduces LP-GEMM, a decomposition of the GEMM kernel that enables packing-layout propagation across sequential GEMM operations. This approach eliminates unnecessary data repacking while preserving full BLAS semantic correctness at the boundaries. We evaluate LP-GEMM on x86 (AVX-512) and RISC-V (RVV 1.0) architectures across MLP-like and Attention-like workloads. Our results show average speedups of 2.25x over OpenBLAS on Intel x86 for sequential GEMMs and competitive gains relative to vendor-optimized libraries such as Intel MKL. We demonstrate the practicality of the approach beyond microbenchmarks by implementing a standalone C++ version of the Llama-3.2 inference path using exclusively BLAS-level GEMM calls. These results confirm that leveraging data layout propagation between operations can significantly boost performance.

César Guedes Carneiro, Lucas Alvarenga, Guido Araujo +1

Instituto de Computação, Universidade Estadual de Campinas, Campinas – SP, Brazil

High-Performance Computing