Dan Zhao

Siddharth Samsi, Dan Zhao, Joseph McDonald et al.

Large language models (LLMs) have exploded in popularity due to their new generative capabilities that go far beyond prior state-of-the-art. These technologies are increasingly being leveraged in various domains such as law, finance, and medicine. However, these models carry significant computational challenges, especially the compute and energy costs required for inference. Inference energy costs already receive less attention than the energy costs of training LLMs -- despite how often these large models are called on to conduct inference in reality (e.g., ChatGPT). As these state-of-the-art LLMs see increasing usage and deployment in various domains, a better understanding of their resource utilization is crucial for cost-savings, scaling performance, efficient hardware usage, and optimal inference strategies. In this paper, we describe experiments conducted to study the computational and energy utilization of inference with LLMs. We benchmark and conduct a preliminary analysis of the inference performance and inference energy costs of different sizes of LLaMA -- a recent state-of-the-art LLM -- developed by Meta AI on two generations of popular GPUs (NVIDIA V100 \& A100) and two datasets (Alpaca and GSM8K) to reflect the diverse set of tasks/benchmarks for LLMs in research and practice. We present the results of multi-node, multi-GPU inference using model sharding across up to 32 GPUs. To our knowledge, our work is the one of the first to study LLM inference performance from the perspective of computational and energy resources at this scale.

Yaosen Min, Ye Wei, Peizhuo Wang et al.

Accurate prediction of protein-ligand binding affinities is an essential challenge in structure-based drug design. Despite recent advances in data-driven methods for affinity prediction, their accuracy is still limited, partially because they only take advantage of static crystal structures while the actual binding affinities are generally determined by the thermodynamic ensembles between proteins and ligands. One effective way to approximate such a thermodynamic ensemble is to use molecular dynamics (MD) simulation. Here, an MD dataset containing 3,218 different protein-ligand complexes is curated, and Dynaformer, a graph-based deep learning model is further developed to predict the binding affinities by learning the geometric characteristics of the protein-ligand interactions from the MD trajectories. In silico experiments demonstrated that the model exhibits state-of-the-art scoring and ranking power on the CASF-2016 benchmark dataset, outperforming the methods hitherto reported. Moreover, in a virtual screening on heat shock protein 90 (HSP90) using Dynaformer, 20 candidates are identified and their binding affinities are further experimentally validated. Dynaformer displayed promising results in virtual drug screening, revealing 12 hit compounds (two are in the submicromolar range), including several novel scaffolds. Overall, these results demonstrated that the approach offer a promising avenue for accelerating the early drug discovery process.

Kaira Samuel, Matthew LaRosa, Kyle McAlpin et al.

Artificial intelligence (AI) has enormous potential to improve Air Force pilot training by providing actionable feedback to pilot trainees on the quality of their maneuvers and enabling instructor-less flying familiarization for early-stage trainees in low-cost simulators. Historically, AI challenges consisting of data, problem descriptions, and example code have been critical to fueling AI breakthroughs. The Department of the Air Force-Massachusetts Institute of Technology AI Accelerator (DAF-MIT AI Accelerator) developed such an AI challenge using real-world Air Force flight simulator data. The Maneuver ID challenge assembled thousands of virtual reality simulator flight recordings collected by actual Air Force student pilots at Pilot Training Next (PTN). This dataset has been publicly released at Maneuver-ID.mit.edu and represents the first of its kind public release of USAF flight training data. Using this dataset, we have applied a variety of AI methods to separate "good" vs "bad" simulator data and categorize and characterize maneuvers. These data, algorithms, and software are being released as baselines of model performance for others to build upon to enable the AI ecosystem for flight simulator training.

Dan Zhao

Works on implicit regularization have studied gradient trajectories during the optimization process to explain why deep networks favor certain kinds of solutions over others. In deep linear networks, it has been shown that gradient descent implicitly regularizes toward low-rank solutions on matrix completion/factorization tasks. Adding depth not only improves performance on these tasks but also acts as an accelerative pre-conditioning that further enhances this bias towards low-rankedness. Inspired by this, we propose an explicit penalty to mirror this implicit bias which only takes effect with certain adaptive gradient optimizers (e.g. Adam). This combination can enable a degenerate single-layer network to achieve low-rank approximations with generalization error comparable to deep linear networks, making depth no longer necessary for learning. The single-layer network also performs competitively or out-performs various approaches for matrix completion over a range of parameter and data regimes despite its simplicity. Together with an optimizer's inductive bias, our findings suggest that explicit regularization can play a role in designing different, desirable forms of regularization and that a more nuanced understanding of this interplay may be necessary.

Shaona Ghosh, Barnaby Simkin, Kyriacos Shiarlis et al.

This paper introduces a dynamic and actionable framework for securing agentic AI systems in enterprise deployment. We contend that safety and security are not merely fixed attributes of individual models but also emergent properties arising from the dynamic interactions among models, orchestrators, tools, and data within their operating environments. We propose a new way of identification of novel agentic risks through the lens of user safety. Although, for traditional LLMs and agentic models in isolation, safety and security has a clear separation, through the lens of safety in agentic systems, they appear to be connected. Building on this foundation, we define an operational agentic risk taxonomy that unifies traditional safety and security concerns with novel, uniquely agentic risks, including tool misuse, cascading action chains, and unintended control amplification among others. At the core of our approach is a dynamic agentic safety and security framework that operationalizes contextual agentic risk management by using auxiliary AI models and agents, with human oversight, to assist in contextual risk discovery, evaluation, and mitigation. We further address one of the most challenging aspects of safety and security of agentic systems: risk discovery through sandboxed, AI-driven red teaming. We demonstrate the framework effectiveness through a detailed case study of NVIDIA flagship agentic research assistant, AI-Q Research Assistant, showcasing practical, end-to-end safety and security evaluations in complex, enterprise-grade agentic workflows. This risk discovery phase finds novel agentic risks that are then contextually mitigated. We also release the dataset from our case study, containing traces of over 10,000 realistic attack and defense executions of the agentic workflow to help advance research in agentic safety.

Nathan C. Frey, Baolin Li, Joseph McDonald et al.

Deep learning (DL) workflows demand an ever-increasing budget of compute and energy in order to achieve outsized gains. Neural architecture searches, hyperparameter sweeps, and rapid prototyping consume immense resources that can prevent resource-constrained researchers from experimenting with large models and carry considerable environmental impact. As such, it becomes essential to understand how different deep neural networks (DNNs) and training leverage increasing compute and energy resources -- especially specialized computationally-intensive models across different domains and applications. In this paper, we conduct over 3,400 experiments training an array of deep networks representing various domains/tasks -- natural language processing, computer vision, and chemistry -- on up to 424 graphics processing units (GPUs). During training, our experiments systematically vary compute resource characteristics and energy-saving mechanisms such as power utilization and GPU clock rate limits to capture and illustrate the different trade-offs and scaling behaviors each representative model exhibits under various resource and energy-constrained regimes. We fit power law models that describe how training time scales with available compute resources and energy constraints. We anticipate that these findings will help inform and guide high-performance computing providers in optimizing resource utilization, by selectively reducing energy consumption for different deep learning tasks/workflows with minimal impact on training.