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.

Beyond Pixels: Introspective and Interactive Grounding for Visualization Agents

Vision-Language Models (VLMs) frequently misread values, hallucinate details, and confuse overlapping elements in charts. Current approaches rely solely on pixel interpretation, creating a Pixel-Only Bottleneck: agents treat interactive charts as static images, losing access to the structured specification that encodes exact values. We introduce Introspective and Interactive Visual Grounding (IVG), a framework that combines (1) spec-grounded introspection, which queries the underlying specification for deterministic evidence, with (2) view-grounded interaction, which manipulates the view to resolve visual ambiguity. To enable evaluation without VLM bias, we present iPlotBench, a benchmark of 500 interactive Plotly figures with 6,706 binary questions and ground-truth specifications. Experiments show that introspection improves data reconstruction fidelity, while the combination with interaction achieves the highest QA accuracy (0.81), with +6.7 % gains on overlapping geometries. We further demonstrate IVG in deployed agents that explore data autonomously and collaborate with human users in real time.

FedSpy-LLM: Towards Scalable and Generalizable Data Reconstruction Attacks from Gradients on LLMs

Given the growing reliance on private data in training Large Language Models (LLMs), Federated Learning (FL) combined with Parameter-Efficient Fine-Tuning (PEFT) has garnered significant attention for enhancing privacy and efficiency. Despite FL's privacy benefits, prior studies have shown that private data can still be extracted from shared gradients. However, these studies, mainly on full-parameter model training, are limited to reconstructing small batches, short input sequences, and specific model architectures, such as encoder-based or decoder-based models. The reconstruction quality becomes even worse when dealing with gradients from PEFT methods. To fully understand the practical attack surface of federated LLMs, this paper proposes FedSpy-LLM, a scalable and generalizable data reconstruction attack designed to reconstruct training data with larger batch sizes and longer sequences while generalizing across diverse model architectures, even when PEFT methods are deployed for training. At the core of FedSpy-LLM is a novel gradient decomposition strategy that exploits the rank deficiency and subspace structure of gradients, enabling efficient token extraction while preserving key signal components at scale. This approach further mitigates the reconstruction challenges introduced by PEFT's substantial null space, ensuring robustness across encoder-based, decoder-based, and encoder-decoder model architectures. Additionally, by iteratively aligning each token's partial-sequence gradient with the full-sequence gradient, FedSpy-LLM ensures accurate token ordering in reconstructed sequences.

Tula: Optimizing Time, Cost, and Generalization in Distributed Large-Batch Training

Distributed training increases the number of batches processed per iteration either by scaling-out (adding more nodes) or scaling-up (increasing the batch-size). However, the largest configuration does not necessarily yield the best performance. Horizontal scaling introduces additional communication overhead, while vertical scaling is constrained by computation cost and device memory limits. Thus, simply increasing the batch-size leads to diminishing returns: training time and cost decrease initially but eventually plateaus, creating a knee-point in the time/cost versus batch-size pareto curve. The optimal batch-size therefore depends on the underlying model, data and available compute resources. Large batches also suffer from worse model quality due to the well-known generalization gap. In this paper, we present Tula, an online service that automatically optimizes time, cost, and convergence quality for large-batch training of convolutional models. It combines parallel-systems modeling with statistical performance prediction to identify the optimal batch-size. Tula predicts training time and cost within 7.5-14% error across multiple models, and achieves up to 20x overall speedup and improves test accuracy by 9% on average over standard large-batch training on various vision tasks, thus successfully mitigating the generalization gap and accelerating training at the same time.

Accelerating Large-Scale Dataset Distillation via Exploration-Exploitation Optimization

Dataset distillation compresses the original data into compact synthetic datasets, reducing training time and storage while retaining model performance, enabling deployment under limited resources. Although recent decoupling-based distillation methods enable dataset distillation at large-scale, they continue to face an efficiency gap: optimization-based decoupling methods achieve higher accuracy but demand intensive computation, whereas optimization-free decoupling methods are efficient but sacrifice accuracy. To overcome this trade-off, we propose Exploration-Exploitation Distillation (E^2D), a simple, practical method that minimizes redundant computation through an efficient pipeline that begins with full-image initialization to preserve semantic integrity and feature diversity. It then uses a two-phase optimization strategy: an exploration phase that performs uniform updates and identifies high-loss regions, and an exploitation phase that focuses updates on these regions to accelerate convergence. We evaluate E^2D on large-scale benchmarks, surpassing the state-of-the-art on ImageNet-1K while being 18x faster, and on ImageNet-21K, our method substantially improves accuracy while remaining 4.3x faster. These results demonstrate that targeted, redundancy-reducing updates, rather than brute-force optimization, bridge the gap between accuracy and efficiency in large-scale dataset distillation. Code is available at https://github.com/ncsu-dk-lab.

SciTrust 2.0: A Comprehensive Framework for Evaluating Trustworthiness of Large Language Models in Scientific Applications

Large language models (LLMs) have demonstrated transformative potential in scientific research, yet their deployment in high-stakes contexts raises significant trustworthiness concerns. Here, we introduce SciTrust 2.0, a comprehensive framework for evaluating LLM trustworthiness in scientific applications across four dimensions: truthfulness, adversarial robustness, scientific safety, and scientific ethics. Our framework incorporates novel, open-ended truthfulness benchmarks developed through a verified reflection-tuning pipeline and expert validation, alongside a novel ethics benchmark for scientific research contexts covering eight subcategories including dual-use research and bias. We evaluated seven prominent LLMs, including four science-specialized models and three general-purpose industry models, using multiple evaluation metrics including accuracy, semantic similarity measures, and LLM-based scoring. General-purpose industry models overall outperformed science-specialized models across each trustworthiness dimension, with GPT-o4-mini demonstrating superior performance in truthfulness assessments and adversarial robustness. Science-specialized models showed significant deficiencies in logical and ethical reasoning capabilities, along with concerning vulnerabilities in safety evaluations, particularly in high-risk domains such as biosecurity and chemical weapons. By open-sourcing our framework, we provide a foundation for developing more trustworthy AI systems and advancing research on model safety and ethics in scientific contexts.

Decoding Memories: An Efficient Pipeline for Self-Consistency Hallucination Detection

Large language models (LLMs) have demonstrated impressive performance in both research and real-world applications, but they still struggle with hallucination. Existing hallucination detection methods often perform poorly on sentence-level generation or rely heavily on domain-specific knowledge. While self-consistency approaches help address these limitations, they incur high computational costs due to repeated generation. In this paper, we conduct the first study on identifying redundancy in self-consistency methods, manifested as shared prefix tokens across generations, and observe that non-exact-answer tokens contribute minimally to the semantic content. Based on these insights, we propose a novel Decoding Memory Pipeline (DMP) that accelerates generation through selective inference and annealed decoding. Being orthogonal to the model, dataset, decoding strategy, and self-consistency baseline, our DMP consistently improves the efficiency of multi-response generation and holds promise for extension to alignment and reasoning tasks. Extensive experiments show that our method achieves up to a 3x speedup without sacrificing AUROC performance.

HPC Digital Twins for Evaluating Scheduling Policies, Incentive Structures and their Impact on Power and Cooling

Schedulers are critical for optimal resource utilization in high-performance computing. Traditional methods to evaluate schedulers are limited to post-deployment analysis, or simulators, which do not model associated infrastructure. In this work, we present the first-of-its-kind integration of scheduling and digital twins in HPC. This enables what-if studies to understand the impact of parameter configurations and scheduling decisions on the physical assets, even before deployment, or regarching changes not easily realizable in production. We (1) provide the first digital twin framework extended with scheduling capabilities, (2) integrate various top-tier HPC systems given their publicly available datasets, (3) implement extensions to integrate external scheduling simulators. Finally, we show how to (4) implement and evaluate incentive structures, as-well-as (5) evaluate machine learning based scheduling, in such novel digital-twin based meta-framework to prototype scheduling. Our work enables what-if scenarios of HPC systems to evaluate sustainability, and the impact on the simulated system.

Intelligent Sampling of Extreme-Scale Turbulence Datasets for Accurate and Efficient Spatiotemporal Model Training

With the end of Moore's law and Dennard scaling, efficient training increasingly requires rethinking data volume. Can we train better models with significantly less data via intelligent subsampling? To explore this, we develop SICKLE, a sparse intelligent curation framework for efficient learning, featuring a novel maximum entropy (MaxEnt) sampling approach, scalable training, and energy benchmarking. We compare MaxEnt with random and phase-space sampling on large direct numerical simulation (DNS) datasets of turbulence. Evaluating SICKLE at scale on Frontier, we show that subsampling as a preprocessing step can improve model accuracy and substantially lower energy consumption, with reductions of up to 38x observed in certain cases.

Pixel-Resolved Long-Context Learning for Turbulence at Exascale: Resolving Small-scale Eddies Toward the Viscous Limit

Turbulence plays a crucial role in multiphysics applications, including aerodynamics, fusion, and combustion. Accurately capturing turbulence's multiscale characteristics is essential for reliable predictions of multiphysics interactions, but remains a grand challenge even for exascale supercomputers and advanced deep learning models. The extreme-resolution data required to represent turbulence, ranging from billions to trillions of grid points, pose prohibitive computational costs for models based on architectures like vision transformers. To address this challenge, we introduce a multiscale hierarchical Turbulence Transformer that reduces sequence length from billions to a few millions and a novel RingX sequence parallelism approach that enables scalable long-context learning. We perform scaling and science runs on the Frontier supercomputer. Our approach demonstrates excellent performance up to 1.1 EFLOPS on 32,768 AMD GPUs, with a scaling efficiency of 94%. To our knowledge, this is the first AI model for turbulence that can capture small-scale eddies down to the dissipative range.