Evolving HPC services to enable ML workloads on HPE Cray EX

The Alps Research Infrastructure leverages GH200 technology at scale, featuring 10,752 GPUs. Accessing Alps provides a significant computational advantage for researchers in Artificial Intelligence (AI) and Machine Learning (ML). While Alps serves a broad range of scientific communities, traditional HPC services alone are not sufficient to meet the dynamic needs of the ML community. This paper presents an initial investigation into extending HPC service capabilities to better support ML workloads. We identify key challenges and gaps we have observed since the early-access phase (2023) of Alps by the Swiss AI community and propose several technological enhancements. These include a user environment designed to facilitate the adoption of HPC for ML workloads, balancing performance with flexibility; a utility for rapid performance screening of ML applications during development; observability capabilities and data products for inspecting ongoing large-scale ML workloads; a utility to simplify the vetting of allocated nodes for compute readiness; a service plane infrastructure to deploy various types of workloads, including support and inference services; and a storage infrastructure tailored to the specific needs of ML workloads. These enhancements aim to facilitate the execution of ML workloads on HPC systems, increase system usability and resilience, and better align with the needs of the ML community. We also discuss our current approach to security aspects. This paper concludes by placing these proposals in the broader context of changes in the communities served by HPC infrastructure like ours.

Higher-Order Graph Databases

Recent advances in graph databases (GDBs) have been driving interest in large-scale analytics, yet current systems fail to support higher-order (HO) interactions beyond first-order (one-hop) relations, which are crucial for tasks such as subgraph counting, polyadic modeling, and HO graph learning. We address this by introducing a new class of systems, higher-order graph databases (HO-GDBs) that use lifting and lowering paradigms to seamlessly extend traditional GDBs with HO. We provide a theoretical analysis of OLTP and OLAP queries, ensuring correctness, scalability, and ACID compliance. We implement a lightweight, modular, and parallelizable HO-GDB prototype that offers native support for hypergraphs, node-tuples, subgraphs, and other HO structures under a unified API. The prototype scales to large HO OLTP & OLAP workloads and shows how HO improves analytical tasks, for example enhancing accuracy of graph neural networks within a GDB by 44%. Our work ensures low latency and high query throughput, and generalizes both ACID-compliant and eventually consistent systems.

Finetuning a Weather Foundation Model with Lightweight Decoders for Unseen Physical Processes

Recent advances in AI weather forecasting have led to the emergence of so-called "foundation models", typically defined by expensive pretraining and minimal fine-tuning for downstream tasks. However, in the natural sciences, a desirable foundation model should also encode meaningful statistical relationships between the underlying physical variables. This study evaluates the performance of the state-of-the-art Aurora foundation model in predicting hydrological variables, which were not considered during pretraining. We introduce a lightweight approach using shallow decoders trained on the latent representations of the pretrained model to predict these new variables. As a baseline, we compare this to fine-tuning the full model, which allows further optimization of the latent space while incorporating new variables into both inputs and outputs. The decoder-based approach requires 50% less training time and 35% less memory, while achieving strong accuracy across various hydrological variables and preserving desirable properties of the foundation model, such as autoregressive stability. Notably, decoder accuracy depends on the physical correlation between the new variables and those used during pretraining, indicating that Aurora's latent space captures meaningful physical relationships. In this sense, we argue that an important quality metric for foundation models in Earth sciences is their ability to be extended to new variables without a full fine-tuning. This provides a new perspective for making foundation models more accessible to communities with limited computational resources, while supporting broader adoption in Earth sciences.

Affordable AI Assistants with Knowledge Graph of Thoughts

Large Language Models (LLMs) are revolutionizing the development of AI assistants capable of performing diverse tasks across domains. However, current state-of-the-art LLM-driven agents face significant challenges, including high operational costs and limited success rates on complex benchmarks like GAIA. To address these issues, we propose the Knowledge Graph of Thoughts (KGoT), an innovative AI assistant architecture that integrates LLM reasoning with dynamically constructed knowledge graphs (KGs). KGoT extracts and structures task-relevant knowledge into a dynamic KG representation, iteratively enhanced through external tools such as math solvers, web crawlers, and Python scripts. Such structured representation of task-relevant knowledge enables low-cost models to solve complex tasks effectively. For example, KGoT achieves a 29% improvement in task success rates on the GAIA benchmark compared to Hugging Face Agents with GPT-4o mini, while reducing costs by over 36x compared to GPT-4o. Improvements for recent reasoning models are similar, e.g., 36% and 37.5% for Qwen2.5-32B and Deepseek-R1-70B, respectively. KGoT offers a scalable, affordable, and high-performing solution for AI assistants.

Reasoning Language Models: A Blueprint

Reasoning language models (RLMs), also known as Large Reasoning Models (LRMs), such as OpenAI's o1 and o3, DeepSeek-V3, and Alibaba's QwQ, have redefined AI's problem-solving capabilities by extending large language models (LLMs) with advanced reasoning mechanisms. Yet, their high costs, proprietary nature, and complex architectures - uniquely combining Reinforcement Learning (RL), search heuristics, and LLMs - present accessibility and scalability challenges. To address these, we propose a comprehensive blueprint that organizes RLM components into a modular framework, based on a survey and analysis of all RLM works. This blueprint incorporates diverse reasoning structures (chains, trees, graphs, and nested forms), reasoning strategies (e.g., Monte Carlo Tree Search, Beam Search), RL concepts (policy, value models and others), and supervision schemes (Output-Based and Process-Based Supervision). We also provide detailed mathematical formulations and algorithmic specifications to simplify RLM implementation. By showing how schemes like LLaMA-Berry, QwQ, Journey Learning, and Graph of Thoughts fit as special cases, we demonstrate the blueprint's versatility and unifying potential. To illustrate its utility, we introduce x1, a modular implementation for rapid RLM prototyping and experimentation. Using x1 and a literature review, we provide key insights, such as multi-phase training for policy and value models, and the importance of familiar training distributions. Finally, we outline how RLMs can integrate with a broader LLM ecosystem, including tools and databases. Our work demystifies RLM construction, democratizes advanced reasoning capabilities, and fosters innovation, aiming to mitigate the gap between "rich AI" and "poor AI" by lowering barriers to RLM development and experimentation.

HALO: Hadamard-Assisted Lossless Optimization for Efficient Low-Precision LLM Training and Fine-Tuning

Quantized training of Large Language Models (LLMs) remains an open challenge, as maintaining accuracy while performing all matrix multiplications in low precision has proven difficult. This is particularly the case when fine-tuning pre-trained models, which often already have large weight and activation outlier values that render quantized optimization difficult. We present HALO, a novel quantization-aware training approach for Transformers that enables accurate and efficient low-precision training by combining 1) strategic placement of Hadamard rotations in both forward and backward passes, to mitigate outliers during the low-precision computation, 2) FSDP integration for low-precision communication, and 3) high-performance kernel support. Our approach ensures that all large matrix multiplications during the forward and backward passes are executed in lower precision. Applied to LLAMA-family models, HALO achieves near-full-precision-equivalent results during fine-tuning on various tasks, while delivering up to 1.31x end-to-end speedup for full fine-tuning on RTX 4090 GPUs. Our method supports both standard and parameter-efficient fine-tuning (PEFT) methods, both backed by efficient kernel implementations. Our results demonstrate the first practical approach to fully quantized LLM fine-tuning that maintains accuracy in FP8 precision, while delivering performance benefits.

EfQAT: An Efficient Framework for Quantization-Aware Training

Quantization-aware training (QAT) schemes have been shown to achieve near-full precision accuracy. They accomplish this by training a quantized model for multiple epochs. This is computationally expensive, mainly because of the full precision backward pass. On the other hand, post-training quantization (PTQ) schemes do not involve training and are therefore computationally cheap, but they usually result in a significant accuracy drop. We address these challenges by proposing EfQAT, which generalizes both schemes by optimizing only a subset of the parameters of a quantized model. EfQAT starts by applying a PTQ scheme to a pre-trained model and only updates the most critical network parameters while freezing the rest, accelerating the backward pass. We demonstrate the effectiveness of EfQAT on various CNNs and Transformer-based models using different GPUs. Specifically, we show that EfQAT is significantly more accurate than PTQ with little extra compute. Furthermore, EfQAT can accelerate the QAT backward pass between 1.44-1.64x while retaining most accuracy.

All models are wrong, some are useful: Model Selection with Limited Labels

With the multitude of pretrained models available thanks to the advancements in large-scale supervised and self-supervised learning, choosing the right model is becoming increasingly pivotal in the machine learning lifecycle. However, much like the training process, choosing the best pretrained off-the-shelf model for raw, unlabeled data is a labor-intensive task. To overcome this, we introduce MODEL SELECTOR, a framework for label-efficient selection of pretrained classifiers. Given a pool of unlabeled target data, MODEL SELECTOR samples a small subset of highly informative examples for labeling, in order to efficiently identify the best pretrained model for deployment on this target dataset. Through extensive experiments, we demonstrate that MODEL SELECTOR drastically reduces the need for labeled data while consistently picking the best or near-best performing model. Across 18 model collections on 16 different datasets, comprising over 1,500 pretrained models, MODEL SELECTOR reduces the labeling cost by up to 94.15% to identify the best model compared to the cost of the strongest baseline. Our results further highlight the robustness of MODEL SELECTOR in model selection, as it reduces the labeling cost by up to 72.41% when selecting a near-best model, whose accuracy is only within 1% of the best model.

Fortify Your Foundations: Practical Privacy and Security for Foundation Model Deployments In The Cloud

Foundation Models (FMs) display exceptional performance in tasks such as natural language processing and are being applied across a growing range of disciplines. Although typically trained on large public datasets, FMs are often fine-tuned or integrated into Retrieval-Augmented Generation (RAG) systems, which rely on private data. This access, along with their size and costly training, heightens the risk of intellectual property theft. Moreover, multimodal FMs may expose sensitive information. In this work, we examine the FM threat model and discuss the practicality and comprehensiveness of various approaches for securing against them, such as ML-based methods and trusted execution environments (TEEs). We demonstrate that TEEs offer an effective balance between strong security properties, usability, and performance. Specifically, we present a solution achieving less than 10\% overhead versus bare metal for the full Llama2 7B and 13B inference pipelines running inside \intel\ SGX and \intel\ TDX. We also share our configuration files and insights from our implementation. To our knowledge, our work is the first to show the practicality of TEEs for securing FMs.

Exploring GPU-to-GPU Communication: Insights into Supercomputer Interconnects

Multi-GPU nodes are increasingly common in the rapidly evolving landscape of exascale supercomputers. On these systems, GPUs on the same node are connected through dedicated networks, with bandwidths up to a few terabits per second. However, gauging performance expectations and maximizing system efficiency is challenging due to different technologies, design options, and software layers. This paper comprehensively characterizes three supercomputers - Alps, Leonardo, and LUMI - each with a unique architecture and design. We focus on performance evaluation of intra-node and inter-node interconnects on up to 4096 GPUs, using a mix of intra-node and inter-node benchmarks. By analyzing its limitations and opportunities, we aim to offer practical guidance to researchers, system architects, and software developers dealing with multi-GPU supercomputing. Our results show that there is untapped bandwidth, and there are still many opportunities for optimization, ranging from network to software optimization.