Aditya Tanikanti

Krishna Teja Chitty-Venkata, Siddhisanket Raskar, Bharat Kale et al.

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.

Thang D. Pham, Aditya Tanikanti, Murat Keçeli

Atomistic simulations are essential tools in chemistry and materials science, accelerating the discovery of novel catalysts, energy storage materials, and pharmaceuticals. However, running these simulations remains challenging due to the wide range of computational methods, diverse software ecosystems, and the need for expert knowledge and manual effort for the setup, execution, and validation stages. In this work, we present ChemGraph, an agentic framework powered by artificial intelligence and state-of-the-art simulation tools to streamline and automate computational chemistry and materials science workflows. ChemGraph leverages graph neural network-based foundation models for accurate yet computationally efficient calculations and large language models (LLMs) for natural language understanding, task planning, and scientific reasoning to provide an intuitive and interactive interface. Users can perform tasks such as molecular structure generation, single-point energy, geometry optimization, vibrational analysis, and thermochemistry calculations with methods ranging from tight-binding and machine learning interatomic potentials to density functional theory or wave function theory-based methods. We evaluate ChemGraph across 13 benchmark tasks and demonstrate that smaller LLMs (GPT-4o-mini, Claude-3.5-haiku, Qwen2.5-14B) perform well on simple workflows, while more complex tasks benefit from using larger models like GPT-4o. Importantly, we show that decomposing complex tasks into smaller subtasks through a multi-agent framework enables smaller LLM models to match or exceed GPT-4o's performance in specific scenarios.

Aditya Tanikanti, Benoit Côté, Yanfei Guo et al.

We present the Federated Inference Resource Scheduling Toolkit (FIRST), a framework enabling Inference-as-a-Service across distributed High-Performance Computing (HPC) clusters. FIRST provides cloud-like access to diverse AI models, like Large Language Models (LLMs), on existing HPC infrastructure. Leveraging Globus Auth and Globus Compute, the system allows researchers to run parallel inference workloads via an OpenAI-compliant API on private, secure environments. This cluster-agnostic API allows requests to be distributed across federated clusters, targeting numerous hosted models. FIRST supports multiple inference backends (e.g., vLLM), auto-scales resources, maintains "hot" nodes for low-latency execution, and offers both high-throughput batch and interactive modes. The framework addresses the growing demand for private, secure, and scalable AI inference in scientific workflows, allowing researchers to generate billions of tokens daily on-premises without relying on commercial cloud infrastructure.