Daily Papers

Large Language Models (LLMs) have shown strong capabilities in code generation and reasoning, motivating extensive benchmarks for evaluating functional correctness. However, performance optimization in High-Performance Computing (HPC) poses fundamentally different challenges that are not captured by existing evaluations: HPC performance depends on low-level code, intricate memory access patterns, and computational kernels embedded within sophisticated execution contexts. We introduce HPC-Bench, a performance-grounded benchmark for evaluating LLMs as optimizers of computational kernels in realistic HPC workloads, including 114 workloads across 16 HPC computational motifs. HPC-Bench provides a fully automated, end-to-end evaluation pipeline that combines program-level correctness verification with two correctness-gated metrics, Fast@k and Speedup@k, to characterize reliability and speedup under a fixed sampling budget. Our evaluation of three representative LLMs across serial CPU, OpenMP, and CUDA settings shows that stricter speedup requirements substantially reduce the probability of finding a correct and fast optimization. HPC-Bench is available at https://github.com/Deep-Learning-Profiling-Tools/HPC-Bench.

AlphaFold2 has been hailed as a breakthrough in protein folding. It can rapidly predict protein structures with lab-grade accuracy. However, its implementation does not include the necessary training code. OpenFold is the first trainable public reimplementation of AlphaFold. AlphaFold training procedure is prohibitively time-consuming, and gets diminishing benefits from scaling to more compute resources. In this work, we conducted a comprehensive analysis on the AlphaFold training procedure based on Openfold, identified that inefficient communications and overhead-dominated computations were the key factors that prevented the AlphaFold training from effective scaling. We introduced ScaleFold, a systematic training method that incorporated optimizations specifically for these factors. ScaleFold successfully scaled the AlphaFold training to 2080 NVIDIA H100 GPUs with high resource utilization. In the MLPerf HPC v3.0 benchmark, ScaleFold finished the OpenFold benchmark in 7.51 minutes, shown over 6times speedup than the baseline. For training the AlphaFold model from scratch, ScaleFold completed the pretraining in 10 hours, a significant improvement over the seven days required by the original AlphaFold pretraining baseline.

As is intrinsic to the fundamental goal of quantum computing, classical simulation of quantum algorithms is notoriously demanding in resource requirements. Nonetheless, simulation is critical to the success of the field and a requirement for algorithm development and validation, as well as hardware design. GPU-acceleration has become standard practice for simulation, and due to the exponential scaling inherent in classical methods, multi-GPU simulation can be required to achieve representative system sizes. In this case, inter-GPU communications can bottleneck performance. In this work, we present the introduction of MPI into the QED-C Application-Oriented Benchmarks to facilitate benchmarking on HPC systems. We review the advances in interconnect technology and the APIs for multi-GPU communication. We benchmark using a variety of interconnect paths, including the recent NVIDIA Grace Blackwell NVL72 architecture that represents the first product to expand high-bandwidth GPU-specialized interconnects across multiple nodes. We show that while improvements to GPU architecture have led to speedups of over 4.5X across the last few generations of GPUs, advances in interconnect performance have had a larger impact with over 16X performance improvements in time to solution for multi-GPU simulations.

Large language models (LLMs) have demonstrated strong code generation capabilities, yet the runtime performance of generated code is not guaranteed, and there have been few attempts to train LLMs using runtime performance as a reward in the HPC domain. We propose an online reinforcement learning approach that executes LLM-generated code on a supercomputer and directly feeds back the measured runtime performance (GFLOPS) as a reward. We further introduce a Staged Quality-Diversity (SQD) algorithm that progressively varies the permitted optimization techniques on a per-problem basis, enabling the model to learn code optimization from diverse perspectives. We build a distributed system connecting a GPU training cluster with a CPU benchmarking cluster, and train Qwen2.5 Coder 14B on a double-precision matrix multiplication task using Group Relative Policy Optimization (GRPO). Through two experiments, we show that reinforcement learning combining runtime performance feedback with staged optimization can improve the HPC code generation capability of LLMs.

We evaluate AI-assisted generative capabilities on fundamental numerical kernels in high-performance computing (HPC), including AXPY, GEMV, GEMM, SpMV, Jacobi Stencil, and CG. We test the generated kernel codes for a variety of language-supported programming models, including (1) C++ (e.g., OpenMP [including offload], OpenACC, Kokkos, SyCL, CUDA, and HIP), (2) Fortran (e.g., OpenMP [including offload] and OpenACC), (3) Python (e.g., numba, Numba, cuPy, and pyCUDA), and (4) Julia (e.g., Threads, CUDA.jl, AMDGPU.jl, and KernelAbstractions.jl). We use the GitHub Copilot capabilities powered by OpenAI Codex available in Visual Studio Code as of April 2023 to generate a vast amount of implementations given simple <kernel> + <programming model> + <optional hints> prompt variants. To quantify and compare the results, we propose a proficiency metric around the initial 10 suggestions given for each prompt. Results suggest that the OpenAI Codex outputs for C++ correlate with the adoption and maturity of programming models. For example, OpenMP and CUDA score really high, whereas HIP is still lacking. We found that prompts from either a targeted language such as Fortran or the more general-purpose Python can benefit from adding code keywords, while Julia prompts perform acceptably well for its mature programming models (e.g., Threads and CUDA.jl). We expect for these benchmarks to provide a point of reference for each programming model's community. Overall, understanding the convergence of large language models, AI, and HPC is crucial due to its rapidly evolving nature and how it is redefining human-computer interactions.

Recent advances in multimodal foundation models yield strong performance on static perception and reasoning benchmarks, yet such evaluations largely overlook a central aspect of intelligence: acting competently in dynamic environments over extended time horizons. We introduce PlaySuite, a large-scale benchmark for evaluating interactive visual intelligence across more than 5K open-source video games curated from PyWeek and itch.io. Spanning diverse genres and engines, including Pygame, HTML5, Godot, and Unity, these independent games are largely out-of-distribution for current models, reducing the likelihood that success can be achieved by retrieving memorized walkthroughs or web-scale training artifacts. To enable scalable evaluation across heterogeneous titles, we develop a unified closed-loop interaction framework optimized for HPC clusters alongside a Video-LLM-as-a-judge protocol that maps observable gameplay milestones to standardized progress levels. We evaluate fourteen recent open models spanning vision-language models, computer-use agents, and vision-language-action models. Our results yield strong evidence of a perception-action gap: despite strong reasoning capabilities, current models struggle to make sustained progress and exhibit recurring failures in spatial grounding, action execution, and self-correction. PlaySuite provides a reproducible and extensible testbed for measuring progress from visual perception to goal-directed interaction, and a foundation for developing models that can act, adapt, and generalize in dynamic visual environments.

Two benchmark problems for linear radiation transport and derived from the literature are presented in detail and several quantities of interest are defined. High-resolution simulations are computed using standard, robust numerical methods and implemented using HPC resources. The goal of these simulations is to provide reference solutions for new discretization approaches, to aid in the development of multi-fidelity uncertainty quantification and optimization algorithms, to provide data for training surrogates models. The code used to perform the simulations and post-process the data is publicly available, as is the raw data that used to generate the results presented in the paper.

While large language models have significantly accelerated scientific code generation, comprehensively evaluating the generated code remains a major challenge. Traditional benchmarks reduce evaluation to test-case matching, an approach insufficient for library code in HPC where solver selection, API conventions, memory management, and performance are just as critical as functional correctness. To address this gap, we introduce petscagent-bench, an agentic framework built on an agents-evaluating-agents paradigm. Instead of relying on static scripts, petscagent-bench deploys a tool-augmented evaluator agent that compiles, executes, and measures code produced by a separate model-under-test agent, orchestrating a 14-evaluator pipeline across five scoring categories: correctness, performance, code quality, algorithmic appropriateness, and library-specific conventions. Because the agents communicate through standardized protocols (A2A and MCP), the framework enables black-box evaluation of any coding agent without requiring access to its source code. We demonstrate the framework on a benchmark suite of realistic problems using the PETSc library for HPC. Our empirical analysis of frontier models reveals that while current models generate readable, well-structured code, they consistently struggle with library-specific conventions that traditional pass/fail metrics completely miss.

The integration of large language models (LLMs) into education presents unprecedented opportunities for scalable personalized learning. However, standard LLMs often function as generic information providers, lacking alignment with fundamental pedagogical principles such as helpfulness, student-centered personalization, and creativity cultivation. To bridge this gap, we propose EduAlign, a novel framework designed to guide LLMs toward becoming more effective and responsible educational assistants. EduAlign consists of two main stages. In the first stage, we curate a dataset of 8k educational interactions and annotate them-both manually and automatically-along three key educational dimensions: Helpfulness, Personalization, and Creativity (HPC). These annotations are used to train HPC-RM, a multi-dimensional reward model capable of accurately scoring LLM outputs according to these educational principles. We further evaluate the consistency and reliability of this reward model. In the second stage, we leverage HPC-RM as a reward signal to fine-tune a pre-trained LLM using Group Relative Policy Optimization (GRPO) on a set of 2k diverse prompts. We then assess the pre- and post-finetuning models on both educational and general-domain benchmarks across the three HPC dimensions. Experimental results demonstrate that the fine-tuned model exhibits significantly improved alignment with pedagogical helpfulness, personalization, and creativity stimulation. This study presents a scalable and effective approach to aligning LLMs with nuanced and desirable educational traits, paving the way for the development of more engaging, pedagogically aligned AI tutors.

Over the last three decades, innovations in the memory subsystem were primarily targeted at overcoming the data movement bottleneck. In this paper, we focus on a specific market trend in memory technology: 3D-stacked memory and caches. We investigate the impact of extending the on-chip memory capabilities in future HPC-focused processors, particularly by 3D-stacked SRAM. First, we propose a method oblivious to the memory subsystem to gauge the upper-bound in performance improvements when data movement costs are eliminated. Then, using the gem5 simulator, we model two variants of LARC, a processor fabricated in 1.5 nm and enriched with high-capacity 3D-stacked cache. With a volume of experiments involving a board set of proxy-applications and benchmarks, we aim to reveal where HPC CPU performance could be circa 2028, and conclude an average boost of 9.77x for cache-sensitive HPC applications, on a per-chip basis. Additionally, we exhaustively document our methodological exploration to motivate HPC centers to drive their own technological agenda through enhanced co-design.