Rick Wagner

Mohammad Firas Sada, John J. Graham, Elham E Khoda et al.

This study presents a benchmarking analysis of the Qualcomm Cloud AI 100 Ultra (QAic) accelerator for large language model (LLM) inference, evaluating its energy efficiency (throughput per watt), performance, and hardware scalability against NVIDIA A100 GPUs (in 4x and 8x configurations) within the National Research Platform (NRP) ecosystem. A total of 12 open-source LLMs, ranging from 124 million to 70 billion parameters, are served using the vLLM framework. Our analysis reveals that QAic achieves competitive energy efficiency with advantages on specific models while enabling more granular hardware allocation: some 70B models operate on as few as 1 QAic card versus 8 A100 GPUs required, with 20x lower power consumption (148W vs 2,983W). For smaller models, single QAic devices achieve up to 35x lower power consumption compared to our 4-GPU A100 configuration (36W vs 1,246W). The findings offer insights into the potential of the Qualcomm Cloud AI 100 Ultra for energy-constrained and resource-efficient HPC deployments within the National Research Platform (NRP).

Yadu Babuji, Ben Blaiszik, Tom Brettin et al.

Researchers across the globe are seeking to rapidly repurpose existing drugs or discover new drugs to counter the the novel coronavirus disease (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). One promising approach is to train machine learning (ML) and artificial intelligence (AI) tools to screen large numbers of small molecules. As a contribution to that effort, we are aggregating numerous small molecules from a variety of sources, using high-performance computing (HPC) to computer diverse properties of those molecules, using the computed properties to train ML/AI models, and then using the resulting models for screening. In this first data release, we make available 23 datasets collected from community sources representing over 4.2 B molecules enriched with pre-computed: 1) molecular fingerprints to aid similarity searches, 2) 2D images of molecules to enable exploration and application of image-based deep learning methods, and 3) 2D and 3D molecular descriptors to speed development of machine learning models. This data release encompasses structural information on the 4.2 B molecules and 60 TB of pre-computed data. Future releases will expand the data to include more detailed molecular simulations, computed models, and other products.