Quality Measures for Dynamic Graph Generative Models

Deep generative models have recently achieved significant success in modeling graph data, including dynamic graphs, where topology and features evolve over time. However, unlike in vision and natural language domains, evaluating generative models for dynamic graphs is challenging due to the difficulty of visualizing their output, making quantitative metrics essential. In this work, we develop a new quality metric for evaluating generative models of dynamic graphs. Current metrics for dynamic graphs typically involve discretizing the continuous-evolution of graphs into static snapshots and then applying conventional graph similarity measures. This approach has several limitations: (a) it models temporally related events as i.i.d. samples, failing to capture the non-uniform evolution of dynamic graphs; (b) it lacks a unified measure that is sensitive to both features and topology; (c) it fails to provide a scalar metric, requiring multiple metrics without clear superiority; and (d) it requires explicitly instantiating each static snapshot, leading to impractical runtime demands that hinder evaluation at scale. We propose a novel metric based on the \textit{Johnson-Lindenstrauss} lemma, applying random projections directly to dynamic graph data. This results in an expressive, scalar, and application-agnostic measure of dynamic graph similarity that overcomes the limitations of traditional methods. We also provide a comprehensive empirical evaluation of metrics for continuous-time dynamic graphs, demonstrating the effectiveness of our approach compared to existing methods. Our implementation is available at https://github.com/ryienh/jl-metric.

BaKlaVa -- Budgeted Allocation of KV cache for Long-context Inference

In Large Language Model (LLM) inference, Key-Value (KV) caches (KV-caches) are essential for reducing time complexity. However, they result in a linear increase in GPU memory as the context length grows. While recent work explores KV-cache eviction and compression policies to reduce memory usage, they often consider uniform KV-caches across all attention heads, leading to suboptimal performance. We introduce BaKlaVa, a method to allocate optimal memory for individual KV-caches across the model by estimating the importance of each KV-cache. Our empirical analysis demonstrates that not all KV-caches are equally critical for LLM performance. Using a one-time profiling approach, BaKlaVa assigns optimal memory budgets to each KV-cache. We evaluated our method on LLaMA-3-8B, and Qwen2.5-7B models, achieving up to a 70\% compression ratio while keeping baseline performance and delivering up to an order-of-magnitude accuracy improvement at higher compression levels.

A Deep Probabilistic Framework for Continuous Time Dynamic Graph Generation

Recent advancements in graph representation learning have shifted attention towards dynamic graphs, which exhibit evolving topologies and features over time. The increased use of such graphs creates a paramount need for generative models suitable for applications such as data augmentation, obfuscation, and anomaly detection. However, there are few generative techniques that handle continuously changing temporal graph data; existing work largely relies on augmenting static graphs with additional temporal information to model dynamic interactions between nodes. In this work, we propose a fundamentally different approach: We instead directly model interactions as a joint probability of an edge forming between two nodes at a given time. This allows us to autoregressively generate new synthetic dynamic graphs in a largely assumption free, scalable, and inductive manner. We formalize this approach as DG-Gen, a generative framework for continuous time dynamic graphs, and demonstrate its effectiveness over five datasets. Our experiments demonstrate that DG-Gen not only generates higher fidelity graphs compared to traditional methods but also significantly advances link prediction tasks.

LLM-Inference-Bench: Inference Benchmarking of Large Language Models on AI Accelerators

Large Language Models (LLMs) have propelled groundbreaking advancements across several domains and are commonly used for text generation applications. However, the computational demands of these complex models pose significant challenges, requiring efficient hardware acceleration. Benchmarking the performance of LLMs across diverse hardware platforms is crucial to understanding their scalability and throughput characteristics. We introduce LLM-Inference-Bench, a comprehensive benchmarking suite to evaluate the hardware inference performance of LLMs. We thoroughly analyze diverse hardware platforms, including GPUs from Nvidia and AMD and specialized AI accelerators, Intel Habana and SambaNova. Our evaluation includes several LLM inference frameworks and models from LLaMA, Mistral, and Qwen families with 7B and 70B parameters. Our benchmarking results reveal the strengths and limitations of various models, hardware platforms, and inference frameworks. We provide an interactive dashboard to help identify configurations for optimal performance for a given hardware platform.

Scalable and Consistent Graph Neural Networks for Distributed Mesh-based Data-driven Modeling

This work develops a distributed graph neural network (GNN) methodology for mesh-based modeling applications using a consistent neural message passing layer. As the name implies, the focus is on enabling scalable operations that satisfy physical consistency via halo nodes at sub-graph boundaries. Here, consistency refers to the fact that a GNN trained and evaluated on one rank (one large graph) is arithmetically equivalent to evaluations on multiple ranks (a partitioned graph). This concept is demonstrated by interfacing GNNs with NekRS, a GPU-capable exascale CFD solver developed at Argonne National Laboratory. It is shown how the NekRS mesh partitioning can be linked to the distributed GNN training and inference routines, resulting in a scalable mesh-based data-driven modeling workflow. We study the impact of consistency on the scalability of mesh-based GNNs, demonstrating efficient scaling in consistent GNNs for up to O(1B) graph nodes on the Frontier exascale supercomputer.

Mesh-based Super-Resolution of Fluid Flows with Multiscale Graph Neural Networks

A graph neural network (GNN) approach is introduced in this work which enables mesh-based three-dimensional super-resolution of fluid flows. In this framework, the GNN is designed to operate not on the full mesh-based field at once, but on localized meshes of elements (or cells) directly. To facilitate mesh-based GNN representations in a manner similar to spectral (or finite) element discretizations, a baseline GNN layer (termed a message passing layer, which updates local node properties) is modified to account for synchronization of coincident graph nodes, rendering compatibility with commonly used element-based mesh connectivities. The architecture is multiscale in nature, and is comprised of a combination of coarse-scale and fine-scale message passing layer sequences (termed processors) separated by a graph unpooling layer. The coarse-scale processor embeds a query element (alongside a set number of neighboring coarse elements) into a single latent graph representation using coarse-scale synchronized message passing over the element neighborhood, and the fine-scale processor leverages additional message passing operations on this latent graph to correct for interpolation errors. Demonstration studies are performed using hexahedral mesh-based data from Taylor-Green Vortex flow simulations at Reynolds numbers of 1600 and 3200. Through analysis of both global and local errors, the results ultimately show how the GNN is able to produce accurate super-resolved fields compared to targets in both coarse-scale and multiscale model configurations. Reconstruction errors for fixed architectures were found to increase in proportion to the Reynolds number, while the inclusion of surrounding coarse element neighbors was found to improve predictions at Re=1600, but not at Re=3200.

DeepSpeed4Science Initiative: Enabling Large-Scale Scientific Discovery through Sophisticated AI System Technologies

In the upcoming decade, deep learning may revolutionize the natural sciences, enhancing our capacity to model and predict natural occurrences. This could herald a new era of scientific exploration, bringing significant advancements across sectors from drug development to renewable energy. To answer this call, we present DeepSpeed4Science initiative (deepspeed4science.ai) which aims to build unique capabilities through AI system technology innovations to help domain experts to unlock today's biggest science mysteries. By leveraging DeepSpeed's current technology pillars (training, inference and compression) as base technology enablers, DeepSpeed4Science will create a new set of AI system technologies tailored for accelerating scientific discoveries by addressing their unique complexity beyond the common technical approaches used for accelerating generic large language models (LLMs). In this paper, we showcase the early progress we made with DeepSpeed4Science in addressing two of the critical system challenges in structural biology research.

A Comprehensive Performance Study of Large Language Models on Novel AI Accelerators

Artificial intelligence (AI) methods have become critical in scientific applications to help accelerate scientific discovery. Large language models (LLMs) are being considered as a promising approach to address some of the challenging problems because of their superior generalization capabilities across domains. The effectiveness of the models and the accuracy of the applications is contingent upon their efficient execution on the underlying hardware infrastructure. Specialized AI accelerator hardware systems have recently become available for accelerating AI applications. However, the comparative performance of these AI accelerators on large language models has not been previously studied. In this paper, we systematically study LLMs on multiple AI accelerators and GPUs and evaluate their performance characteristics for these models. We evaluate these systems with (i) a micro-benchmark using a core transformer block, (ii) a GPT- 2 model, and (iii) an LLM-driven science use case, GenSLM. We present our findings and analyses of the models' performance to better understand the intrinsic capabilities of AI accelerators. Furthermore, our analysis takes into account key factors such as sequence lengths, scaling behavior, sparsity, and sensitivity to gradient accumulation steps.

Parallel Multi-Objective Hyperparameter Optimization with Uniform Normalization and Bounded Objectives

Machine learning (ML) methods offer a wide range of configurable hyperparameters that have a significant influence on their performance. While accuracy is a commonly used performance objective, in many settings, it is not sufficient. Optimizing the ML models with respect to multiple objectives such as accuracy, confidence, fairness, calibration, privacy, latency, and memory consumption is becoming crucial. To that end, hyperparameter optimization, the approach to systematically optimize the hyperparameters, which is already challenging for a single objective, is even more challenging for multiple objectives. In addition, the differences in objective scales, the failures, and the presence of outlier values in objectives make the problem even harder. We propose a multi-objective Bayesian optimization (MoBO) algorithm that addresses these problems through uniform objective normalization and randomized weights in scalarization. We increase the efficiency of our approach by imposing constraints on the objective to avoid exploring unnecessary configurations (e.g., insufficient accuracy). Finally, we leverage an approach to parallelize the MoBO which results in a 5x speed-up when using 16x more workers.

A Survey of Techniques for Optimizing Transformer Inference

Recent years have seen a phenomenal rise in performance and applications of transformer neural networks. The family of transformer networks, including Bidirectional Encoder Representations from Transformer (BERT), Generative Pretrained Transformer (GPT) and Vision Transformer (ViT), have shown their effectiveness across Natural Language Processing (NLP) and Computer Vision (CV) domains. Transformer-based networks such as ChatGPT have impacted the lives of common men. However, the quest for high predictive performance has led to an exponential increase in transformers' memory and compute footprint. Researchers have proposed techniques to optimize transformer inference at all levels of abstraction. This paper presents a comprehensive survey of techniques for optimizing the inference phase of transformer networks. We survey techniques such as knowledge distillation, pruning, quantization, neural architecture search and lightweight network design at the algorithmic level. We further review hardware-level optimization techniques and the design of novel hardware accelerators for transformers. We summarize the quantitative results on the number of parameters/FLOPs and accuracy of several models/techniques to showcase the tradeoff exercised by them. We also outline future directions in this rapidly evolving field of research. We believe that this survey will educate both novice and seasoned researchers and also spark a plethora of research efforts in this field.