High-Performance Computing

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7 papers in the last four weeks, against 2 the four weeks before. 0.1% of all new papers.

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BranchIP: Learning Adaptive Equivariant Computation for Interatomic Potentials
Oct 1, 2026Laura Zichi, Gil Harari, Chuin Wei Tan +6Interatomic Potentials Molecular Dynamics
Harvard University · Robert Bosch LLC Research and Technology Center
Validating Memory-Optimal Transformer Kernels on Real Hardware: From Formal Derivation to Measured Performance Across Two HPC Clusters
Sep 27, 2026Lenore M. Mullin, Gaetan HainsGraphics Processing Unit Resources High-Performance Computing
Professor Emerita, College of Nanotechnology, Science, and Engineering, University at Albany (SUNY), Albany, NY, USA.
ASCEND: Personal AI Agents for Autonomous Scientific Computing Across HPC Clusters and GPU Workstations
Sep 26, 2026J. Paul Liu, Uthpala Herath, Andrew PetersenHigh-Performance Computing Artificial Intelligence Scientists
AI Hub for Science, College of Sciences, NC State University, Raleigh, NC · Research Computing and Support Services, Office of Information Technology, Duke University, Durham, NC · Office of Information Technology, NC State University, Raleigh, NC
The Life of a Token: from Words to Bits on the Wire
Sep 17, 2026Davide Avesani, Pengwenlong Gu, Sotiris Skaperas +1Large Language Model Training Deep Learning Architectures
CEDRIC - ROC · cnam · Cnam
Accelerating Transfer-Learning-Based Autotuning with Predictive LLVM IR Performance Ranking
Sep 14, 2026Md Arafat Hossain, Thomas Randall, Akash Dutta +3High-Performance Computing Code Optimization
School of Computing Clemson University Clemson, South Carolina, USA · MCS Argonne National Laboratory Lemont, Illinois, USA
Hyperion: An AI-powered HPC cluster for sciences and humanities research that utilizes ML for predicting job turnaround time
Sep 14, 2026Jun Zhou, Nathan Elgar, Tawnee Benedetto +5High-Performance Computing
University of South Carolina Columbia, South Carolina, USA · University of South Carolina Columbia, USA · Boston University Boston, USA
Scalability Analysis of Distributed Kolmogorov-Arnold Network Training on High-Performance Computing Systems
Sep 7, 2026Guangneng Chen, David Garcia Selfa, Pablo Quesada BarriusoKolmogorov-Arnold Networks High-Performance Computing
University of Santiago de Compostela, 15782 Santiago de Compostela, Spain · Galicia Supercomputing Center (CESGA), 15705 Santiago de Compostela, Spain
Trust, but Verify: Rigorously Profiling Best-Effort High-Performance Computing for Digital Evolution
Aug 25, 2026Matthew Andres Moreno, Santiago Rodriguez Papa, Charles Ofria +2High-Performance Computing Multiscale Dynamics
Department of Ecology and Evolutionary Biology; Center for the Study of Complex Systems; University of Michigan, Ann Arbor, MI, USA · Department of Computer Science and Engineering; Program in Ecology, Evolution, and Behavior; Michigan State University, East Lansing, MI, USA
An Agentic Workflow for Legacy HPC Modernization: Converting the Two-Electron-Integral Core of GAMESS
Aug 12, 2026Yuzhong Shen, Masha Sosonkina, Peng Xu +1Agentic Workflows Quantum Chemistry
Dept. of Electrical and Computer Engineering Old Dominion University Norfolk, VA, USA · Dept. of Chemistry Iowa State University and Ames National Laboratory Ames, IA, USA
Scalable High-Fidelity Macromolecular Docking for GPU-Accelerated Supercomputers
Aug 7, 2026Xiangyu Meng, Peng Chen, Mingzhen Li +7High-Performance Computing Molecular Dynamics
College of Computer Science and Technology, Shandong Key Laboratory of Intelligent Oil & Gas Industrial Software, China University of Petroleum (East China), Qingdao, China · A*STAR Institute of Advanced Intelligence and Computing, Singapore · RIKEN Center for Computational Science, Kobe, Japan +2
Evaluating Forecasting Techniques for Hardware Errors on a Large-scale HPC System
Aug 3, 2026Kaiyuan Liao, Xiwei Xuan, Tanwi Mallick +3Early Failure Prediction Data-Driven Forecasting
Department of Computer Science, University of California, Davis, USA · Argonne National Laboratory, Lemont, IL, USA · Rensselaer Polytechnic Institute, Troy, NY, USA
Multi-tenant Kubernetes Use Cases for AI, Secure Computing and Data Services, and More
Aug 1, 2026Jake Watson, Sadaf R Alam, Christopher Woods +6Kubernetes High-Performance Computing
HARGO: Heterogeneity-Aware Reward-Guided Optimization for RL Post-Training of LLMs on HPC Tasks
Jul 30, 2026Tiangang Li, Xiangbo TianReinforcement Learning Post-Training Supervised Finetuning
School of Computer Science, Wuhan University, Wuhan, China
DQAOA-GPT: AI-Accelerated Distributed Quantum Optimization for Combinatorial Problems
Jul 22, 2026Seongmin Kim, Abhinav Rijal, Yuri Alexeev +5Quantum Approximate Optimization Algorithm Quantum Annealing
National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, TN, USA · Department of Physics & Astronomy, University of Tennessee, Knoxville, TN, USA · NVIDIA Corporation, Santa Clara, CA, USA +3
Trusted Credentials, Untrusted Behavior: Benchmarking LLM-Agent Security in High-Performance Computing
Jul 20, 2026Jie LiUntrusted Content Security Evaluation
Texas Tech University
HPC-Enabled Video-based Coastal Wave Parameter Estimation Using V-JEPA and Deep Spatiotemporal Learning
Jul 13, 2026Abubakar Hamisu Kamagata, Dharm Singh Jat, Attlee Munyaradzi Gamundani +3Wavelets Spatiotemporal Representations
Department of Computer Science Namibia University of Science and Technology Windhoek, Namibia · Department of Cybersecurity Namibia University of Science and Technology Windhoek, Namibia · Namdeb Diamond Corporation Windhoek, Namibia +2
A Novel Parallel QCNN Architecture with Efficient Classical Simulability
Jul 9, 2026Lawrence Nguyen, Hiu Yung WongQuantum Neural Networks Qubit
Department of Electrical Engineering San Jos´e State University San Jos´e, USA
An Agentic AI Framework to Accelerate Scientific Discovery in Plant Phenotyping
Jun 30, 2026Renan Souza, Daniel Rosendo, Kelsey Carter +6Agentic Framework Tomato Diseases
Oak Ridge National Laboratory, Oak Ridge, TN, USA
Scaling Storm-Resolving Atmospheric AI Simulation to the Entire Planet
Jun 30, 2026Zeyuan Hu, Akshay Subramaniam, Noel Keen +9Atmospheric Dynamics Artificial Intelligence Weather Models
NVIDIA · LBNL · PNNL +1
Optimizing Teacher-Student Partitioning for Scalable Knowledge Distillation on HPC Systems
Jun 26, 2026Adrian P. Dieguez, Victor Conchello Vendrell, Alex Batlle +3Knowledge Distillation Teacher
Qualcomm AI Research
Constraint-aware Optimization in Auto-Tuning
Jun 17, 2026Floris-Jan Willemsen, Stijn Heldens, Rob V. van Nieuwpoort +1Genetic Algorithms Tuning
LIACS, Leiden University, the Netherlands · Netherlands eScience Center, Amsterdam, the Netherlands
Life Cycle Assessment of Pre-training the Lucie 7B Open-Source Large Language Model on the Jean Zay Supercomputer
Jun 9, 2026Marc Léobet, Pierre-François Lavallée, Jean-Pierre LorréLarge Language Model Training High-Performance Computing
Mens Data · CNRS / IDRIS · LINAGORA
Structuring agentic AI for HPC code modernization
Jun 7, 2026Anthony Marinov, Igor SfiligoiHigh-Performance Computing Cloud
San Diego Supercomputer Center University of California, San Diego La Jolla, California, United States
Twelve quick tips for designing AI-driven HPC workflows
Jun 5, 2026Jamie J. AlnasirHigh-Performance Computing Scientific Workflows
Department of Computer Science Royal Holloway University of London Egham, England, UK
Not All Errors Are Equal: A Systematic Study of Error Propagation in Large Language Model Inference
Jun 1, 2026Yafan Huang, Sheng Di, Guanpeng LiLLM Inference Optimization Real-World Cloud Fault Injection Dataset
University of Iowa · Argonne National Laboratory · University of Florida
Data-Driven Spectral Prediction for Accelerating Large-Scale Electronic Structure Calculations
May 29, 2026Abhiram Badrinarayanan, Davor Davidovic, Edoardo Di Napoli +4Quantum Chemistry Density Functional Theory
Jülich Supercomputing Centre, Forschungszentrum Jülich, Germany · CEA / IRIG / MEM / L_Sim, France
When Cloud Agents Meet Device Agents: Lessons from Hybrid Multi-Agent Systems
May 28, 2026Corrado Rainone, Davide Belli, Bence Major +1Agentic Inference Model-Based Multi-Agent Systems
Qualcomm Technologies, Inc. 1Qualcomm AI Research†
Scalable Heterogeneous Graph Foundation Models for Data-Driven Optimal Power Flow in Smart Grids
May 22, 2026Massimiliano Lupo Pasini, Yijiang Li, Kibaek Kim +1Optimal Power Flow Power Systems
Computational Sciences and Engineering Division, Oak Ridge National Laboratory, 1 Bethel Valley Road, Oak Ridge, TN 37831, USA
Real-time, EDM-inspired sonification of the activity of a supercomputer
May 21, 2026Marco Alunno, Paolo BientinesiSymbolic Music Generation Hear
Universidad EAFIT · Carrera 49 #7sur-50 · Medelln, Colombia +3
Instant GPU Efficiency Visibility at Fleet Scale
May 20, 2026Connor Pedersen, Dong H. Ahn, Michel Migdal +2Graphics Processing Unit Resources High-Performance Computing
NVIDIA
Heuristic-Based Merging of HPC Traces to Extend Hardware Counter Coverage
May 15, 2026Júlia Orteu Aubach, Fabio Banchelli, Marc Clascà Ramírez +1High-Performance Computing Traces
Barcelona Supercomputing Center (BSC), Barcelona, Spain
A Neural Hierarchical-Matrix Preconditioner for Real-Time GPU Solves
May 13, 2026Carl Osborne, Minghao Guo, Crystal Owens +1Spectral Preconditioning High-Performance Computing
MIT CSAIL, Cambridge, USA
ShardTensor: Domain Parallelism for Scientific Machine Learning
May 11, 2026Corey Adams, Peter Harrington, Akshay Subramaniam +4Shard High-Performance Computing
NVIDIA · Santa Clara, CA, USA
Delivering Science as a Service: Sci-Orchestra's Cloud-Native Approach to HPC
May 8, 2026Harinarayan Krishnan, Shubhabrata Mukerjee, Jeffrey Donatelli +1High-Performance Computing Scientific Workflows
Applied Math & Computational Research Division · Bakar Comp. Health Sciences Institute, UC San Francisco · Berkeley Institute for Data Science, UC Berkeley
HPC-LLM: Practical Domain Adaptation and Retrieval-Augmented Generation for HPC Support
May 8, 2026Nourin Shahin, Izzat AlsmadiHigh-Performance Computing Large Language Models(Llms
Texas A&M University San Antonio
Piper: Efficient Large-Scale MoE Training via Resource Modeling and Pipelined Hybrid Parallelism
May 6, 2026Sajal Dash, Feiyi WangMixture-Of-Expert Inference High-Performance Computing
Oak Ridge National Laboratory Oak Ridge, USA
comokit4py : a python package to ease COMOKIT agent based model simulation integration into a high performance computing workflow
May 6, 2026Arthur Brugière, Kévin ChapuisAgent-Based Model Python
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
ExecuTorch -- A Unified PyTorch Solution to Run AI Models On-Device
May 5, 2026Mergen Nachin, Digant Desai, Sicheng Stephen Jia +36Pytorch Edge Devices
Meta · Work done while at Meta.
A Workflow-Oriented Framework for Asynchronous Human-AI Collaboration in Hybrid and Compute-Intensive HPC Environments
May 5, 2026Sergio Mendoza, Cedric Bhihe, Natalia Zamora +5High-Performance Computing Human-Ai Collaboration
1Barcelona Supercomputing Center, Spain · 2NTT DATA, Spain
Performance Optimization and Comparative Analysis of Generative AI Models on Advanced Accelerators
May 5, 2026Amitash Nanda, Javier Hernandez Nicolau, Madhusudan Gujral +3LLM Inference Optimization High-Performance Computing
University of California San Diego, San Diego, CA, USA · San Diego Supercomputer Center, San Diego, CA, USA
parHSOM: A novel parallel Hierarchical Self-Organizing Map implementation
May 4, 2026Rebekah Lane, Logan Cummins, Andy Perkins +3Intrusion Detection High-Performance Computing
Computer Science & Engineering Mississippi State University Starkville, United States · Computer Science University of Alabama Tuscaloosa, United States
FedQueue: Queue-Aware Federated Learning for Cross-Facility HPC Training
May 4, 2026Yijiang Li, Emon Dey, Zilinghan Li +3Federated Learning Fedavg
Mathematics and Computer Science Division, Argonne National Laboratory, Lemont, IL, USA · Data Science and Learning Division, Argonne National Laboratory, Lemont, IL, USA
Multi-Plane HyperX: A Low-Latency and Cost-Effective Network for Large-Scale AI and HPC Systems
Apr 26, 2026Ziyu Wang, Fei Lei, Dezun DongOptical Networks Artificial Intelligence Infrastructure
College of Computer Science and Technology, National University of Defense Technology, Changsha, Hunan, China
Design Rules for Extreme-Edge Scientific Computing on AI Engines
Apr 21, 2026Zhenghua Ma, G Abarajithan, Dimitrios Danopoulos +3Field-Programmable Gate Arrays High-Performance Computing
University of California San Diego, La Jolla, CA, USA · European Organization for Nuclear Research (CERN), Geneva, Switzerland
Breaking the Training Barrier of Billion-Parameter Universal Machine Learning Interatomic Potentials
Apr 17, 2026Yuanchang Zhou, Hongyu Wang, Yiming Du +12Interatomic Potentials High-Performance Computing
State Key Lab of Processors, Institute of Computing Technology, Chinese Academy of Sciences · Independent Researcher · Sun Yat-Sen University
DataCenterGym: A Physics-Grounded Simulator for Multi-Objective Data Center Scheduling
Apr 17, 2026Nilavra Pathak, Samadrita Biswas, Nirmalya RoyData Centers Schedulers
Marketing Data Science, Expedia Group · Analytical Development, Curia Global · Department of Information Systems, University of Maryland, Baltimore County
Animating Petascale Time-varying Data on Commodity Hardware with LLM-assisted Scripting
Mar 7, 2026Ishrat Jahan Eliza, Xuan Huang, Aashish Panta +4High-Performance Computing Global Climate Models
University of Utah · Vanderbilt University · ViSOAR LLC
ParEVO: Synthesizing Code for Irregular Data: High-Performance Parallelism through Agentic Evolution
Mar 3, 2026Liu Yang, Zeyu Nie, Andrew Liu +4High-Performance Computing Llm-Driven Code Synthesis
Department of Computer Science, Yale University, New Haven, CT, USA · Google DeepMind, Mountain View, CA, USA
Space Filling Curves is All You Need: Communication-Avoiding Matrix Multiplication Made Simple
Jan 22, 2026Evangelos Georganas, Alexander Heinecke, Pradeep DubeyMatrix Multiplication High-Performance Computing
Intel Corporation
Less Data, More Security: Advancing Cybersecurity LLMs Specialization via Resource-Efficient Domain-Adaptive Continuous Pre-training with Minimal Tokens
Jun 30, 2025Salahuddin Salahuddin, Ahmed Hussain, Jussi Löppönen +1Cybersecurity Large Language Model Safety
SSH Communications Security, Helsinki, Finland · Aalto University, Espoo, Finland · Networked Systems Security (NSS) Group, KTH Royal Institute of Technology, Stockholm, Sweden
FP8 is All You Need (Part 1): Debunking Hardware FP64 as the HPC Holy Grail (Sep 3rd version)
Date pendingSatoshi MatsuokaHigh-Performance Computing Fp8
Director, RIKEN Center for Computational Science (R-CCS) Kobe, Hyogo, Japan
An Agentic Evaluation Framework for AI-Generated Scientific Code in PETSc
Date pendingHong Zhang, Barry Smith, Satish Balay +4Code Generation Agentic Evaluations
Argonne National Laboratory, Lemont, IL, USA

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BranchIP: Learning Adaptive Equivariant Computation for Interatomic Potentials

Laura Zichi, Gil Harari, Chuin Wei Tan, Marc L. Descoteaux+5

Harvard University · Robert Bosch LLC Research and Technology Center

Interatomic Potentials Molecular Dynamics High-Performance Computing Rotation Equivariance

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Equivariant machine learning interatomic potentials (MLIPs) have revolutionized atomistic modeling, but accurate treatment of complex materials and molecular systems demands expensive models. This limits simulation length- and time-scales, with tensor products a key computational bottleneck. The recent emergence of foundation-scale MLIPs further exacerbates this challenge. We present Branch Interatomic Potential (BranchIP), a single-model framework for learned adaptive tensor product computation, trained with a novel distillation loss. In our experiments on two systems of physical interest, a heterogeneous catalysis system and a proton-conducting solid acid electrolyte, BranchIP accelerates MLIPs across model sizes by up to

2.4\times

while reducing memory usage by up to

2.6\times

. This is achieved while maintaining physical fidelity. Furthermore, the learned adaptive computation provides model interpretability by revealing which interactions demand deeper computation and showing how computational depth relates to chemical complexity and dynamics.

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Latest papers 52