Stephan Eidenbenz

Erik Skau, Andrew Hollis, Stephan Eidenbenz et al.

Monitoring of industrial processes is a critical capability in industry and in government to ensure reliability of production cycles, quick emergency response, and national security. Process monitoring allows users to gauge the progress of an organization in an industrial process or predict the degradation or aging of machine parts in processes taking place at a remote location. Similar to many data science applications, we usually only have access to limited raw data, such as satellite imagery, short video clips, event logs, and signatures captured by a small set of sensors. To combat data scarcity, we leverage the knowledge of Subject Matter Experts (SMEs) who are familiar with the actions of interest. SMEs provide expert knowledge of the essential activities required for task completion and the resources necessary to carry out each of these activities. Various process mining techniques have been developed for this type of analysis; typically such approaches combine theoretical process models built based on domain expert insights with ad-hoc integration of available pieces of raw data. Here, we introduce a novel mathematically sound method that integrates theoretical process models (as proposed by SMEs) with interrelated minimal Hidden Markov Models (HMM), built via nonnegative tensor factorization. Our method consolidates: (a) theoretical process models, (b) HMMs, (c) coupled nonnegative matrix-tensor factorizations, and (d) custom model selection. To demonstrate our methodology and its abilities, we apply it on simple synthetic and real world process models.

Sean Feeney, Pooja Rao, Andreas Klappenecker et al.

In this paper, we present SCALAR (Symbolic Conjecture and LLM-Assisted Reasoning), a neurosymbolic framework for automated conjecture generation in quantum circuit analysis built on top of the CUDA-Q open source framework. The system integrates quantum simulation, symbolic conjecture generation, and LLM-based interpretation. We evaluate SCALAR on 82 MaxCut instances from the MQLib benchmark dataset and extend the analysis to 2,000 randomly generated graphs across four topologies: regular, Erdos-Renyi, Barabasi-Albert, and Watts-Strogatz. The framework generates conjectured bounds relating optimal QAOA parameters to graph invariants, including known relationships such as periodicity constraints on the phase separation parameter $γ$. SCALAR also recovers previously reported parameter transfer phenomena across structurally similar instances. Additionally, the system identifies correlations between graph structural features and optimization landscape properties, which we characterize through invariant-based descriptors. Using CUDA-Q tensor network simulator, we scale experiments to instances of up to 77 qubits. We discuss the accuracy, generality, and limitations of the generated conjectures, including sensitivity to graph class and quantum circuit depth.

Shamminuj Aktar, Andreas Bärtschi, Diane Oyen et al.

Parameterized quantum circuits (PQCs) are fundamental to quantum machine learning (QML), quantum optimization, and variational quantum algorithms (VQAs). The expressibility of PQCs is a measure that determines their capability to harness the full potential of the quantum state space. It is thus a crucial guidepost to know when selecting a particular PQC ansatz. However, the existing technique for expressibility computation through statistical estimation requires a large number of samples, which poses significant challenges due to time and computational resource constraints. This paper introduces a novel approach for expressibility estimation of PQCs using Graph Neural Networks (GNNs). We demonstrate the predictive power of our GNN model with a dataset consisting of 25,000 samples from the noiseless IBM QASM Simulator and 12,000 samples from three distinct noisy quantum backends. The model accurately estimates expressibility, with root mean square errors (RMSE) of 0.05 and 0.06 for the noiseless and noisy backends, respectively. We compare our model's predictions with reference circuits [Sim and others, QuTe'2019] and IBM Qiskit's hardware-efficient ansatz sets to further evaluate our model's performance. Our experimental evaluation in noiseless and noisy scenarios reveals a close alignment with ground truth expressibility values, highlighting the model's efficacy. Moreover, our model exhibits promising extrapolation capabilities, predicting expressibility values with low RMSE for out-of-range qubit circuits trained solely on only up to 5-qubit circuit sets. This work thus provides a reliable means of efficiently evaluating the expressibility of diverse PQCs on noiseless simulators and hardware.

Shamminuj Aktar, Andreas Bärtschi, Abdel-Hameed A. Badawy et al.

Quantum machine learning is a promising direction for building more efficient and expressive models, particularly in domains where understanding complex, structured data is critical. We present the Quantum Graph Transformer (QGT), a hybrid graph-based architecture that integrates a quantum self-attention mechanism into the message-passing framework for structured language modeling. The attention mechanism is implemented using parameterized quantum circuits (PQCs), which enable the model to capture rich contextual relationships while significantly reducing the number of trainable parameters compared to classical attention mechanisms. We evaluate QGT on five sentiment classification benchmarks. Experimental results show that QGT consistently achieves higher or comparable accuracy than existing quantum natural language processing (QNLP) models, including both attention-based and non-attention-based approaches. When compared with an equivalent classical graph transformer, QGT yields an average accuracy improvement of 5.42% on real-world datasets and 4.76% on synthetic datasets. Additionally, QGT demonstrates improved sample efficiency, requiring nearly 50% fewer labeled samples to reach comparable performance on the Yelp dataset. These results highlight the potential of graph-based QNLP techniques for advancing efficient and scalable language understanding.

Atanu Barai, Stephan Eidenbenz, Nandakishore Santhi

To fully leverage the potential of artificial intelligence (AI) systems in a trustworthy manner, it is desirable to couple multiple AI and non-AI systems together seamlessly for constraining and ensuring correctness of the output. This paper introduces a novel parallel discrete event simulation (PDES) based methodology to combine multiple AI and non-AI agents in a causal, rule-based way. Our approach tightly integrates the concept of passage of time, with each agent considered as an entity in the PDES framework and responding to prior requests from other agents. Such coupling mechanism enables the agents to work in a co-operative environment towards a common goal while many tasks run in parallel throughout the simulation. It further enables setting up boundaries to the outputs of the AI agents by applying necessary dynamic constraints using non-AI agents while allowing for scalability through deployment of hundreds of such agents in a larger compute cluster. Distributing smaller AI agents can enable extremely scalable simulations in the future, addressing local memory bottlenecks for model parameter storage. Within a PDES involving both AI and non-AI agents, we break down the problem at hand into structured steps, when necessary, providing a set of multiple choices to the AI agents, and then progressively solve these steps towards a final goal. At each step, the non-AI agents act as unbiased auditors, verifying each action by the AI agents so that certain rules of engagement are followed. We evaluate our approach by solving four problems from four different domains and comparing the results with those from AI models alone. Our results show greater accuracy in solving problems from various domains where the AI models struggle to solve the problems solely by themselves. Results show that overall accuracy of our approach is 68% where as the accuracy of vanilla models is less than 23%.

Nandakishore Santhi, Stephan Eidenbenz, Brian Key et al.

We study the challenge of predicting the time at which a competitor product, such as a novel high-capacity EV battery or a new car model, will be available to customers; as new information is obtained, this time-to-market estimate is revised. Our scenario is as follows: We assume that the product is under development at a Firm B, which is a competitor to Firm A; as they are in the same industry, Firm A has a relatively good understanding of the processes and steps required to produce the product. While Firm B tries to keep its activities hidden (think of stealth-mode for start-ups), Firm A is nevertheless able to gain periodic insights by observing what type of resources Firm B is using. We show how Firm A can build a model that predicts when Firm B will be ready to sell its product; the model leverages knowledge of the underlying processes and required resources to build a Parallel Discrete Simulation (PDES)-based process model that it then uses as a generative model to train a Hidden Markov Model (HMM). We study the question of how many resource observations Firm A requires in order to accurately assess the current state of development at Firm B. In order to gain general insights into the capabilities of this approach, we study the effect of different process graph densities, different densities of the resource-activity maps, etc., and also scaling properties as we increase the number resource counts. We find that in most cases, the HMM achieves a prediction accuracy of 70 to 80 percent after 20 (daily) observations of a production process that lasts 150 days on average and we characterize the effects of different problem instance densities on this prediction accuracy. Our results give insight into the level of market knowledge required for accurate and early time-to-market prediction.

Ismael Boureima, Manish Bhattarai, Maksim Eren et al.

We propose an efficient distributed out-of-memory implementation of the Non-negative Matrix Factorization (NMF) algorithm for heterogeneous high-performance-computing (HPC) systems. The proposed implementation is based on prior work on NMFk, which can perform automatic model selection and extract latent variables and patterns from data. In this work, we extend NMFk by adding support for dense and sparse matrix operation on multi-node, multi-GPU systems. The resulting algorithm is optimized for out-of-memory (OOM) problems where the memory required to factorize a given matrix is greater than the available GPU memory. Memory complexity is reduced by batching/tiling strategies, and sparse and dense matrix operations are significantly accelerated with GPU cores (or tensor cores when available). Input/Output (I/O) latency associated with batch copies between host and device is hidden using CUDA streams to overlap data transfers and compute asynchronously, and latency associated with collective communications (both intra-node and inter-node) is reduced using optimized NVIDIA Collective Communication Library NCCL based communicators. Benchmark results show significant improvement, from 32X to 76x speedup, with the new implementation using GPUs over the CPU-based NMFk. Good weak scaling was demonstrated on up to 4096 multi-GPU cluster nodes with approximately 25,000 GPUs when decomposing a dense 340 Terabyte-size matrix and an 11 Exabyte-size sparse matrix of density 10e-6.

Hamdy Abdelkhalik, Shamminuj Aktar, Yehia Arafa et al.

Recent years have seen the adoption of Machine Learning (ML) techniques to predict the performance of large-scale applications, mostly at a coarse level. In contrast, we propose to use ML techniques for performance prediction at a much finer granularity, namely at the Basic Block (BB) level, which are single entry, single exit code blocks that are used for analysis by the compilers to break down a large code into manageable pieces. We extrapolate the basic block execution counts of GPU applications and use them for predicting the performance for large input sizes from the counts of smaller input sizes. We train a Poisson Neural Network (PNN) model using random input values as well as the lowest input values of the application to learn the relationship between inputs and basic block counts. Experimental results show that the model can accurately predict the basic block execution counts of 16 GPU benchmarks. We achieve an accuracy of 93.5% in extrapolating the basic block counts for large input sets when trained on smaller input sets and an accuracy of 97.7% in predicting basic block counts on random instances. In a case study, we apply the ML model to CUDA GPU benchmarks for performance prediction across a spectrum of applications. We use a variety of metrics for evaluation, including global memory requests and the active cycles of tensor cores, ALU, and FMA units. Results demonstrate the model's capability of predicting the performance of large datasets with an average error rate of 0.85% and 0.17% for global and shared memory requests, respectively. Additionally, to address the utilization of the main functional units in Ampere architecture GPUs, we calculate the active cycles for tensor cores, ALU, FMA, and FP64 units and achieve an average error of 2.3% and 10.66% for ALU and FMA units while the maximum observed error across all tested applications and units reaches 18.5%.

Atanu Barai, Gopinath Chennupati, Nandakishore Santhi et al.

Performance modeling of parallel applications on multicore computers remains a challenge in computational co-design due to the complex design of multicore processors including private and shared memory hierarchies. We present a Scalable Analytical Shared Memory Model to predict the performance of parallel applications that runs on a multicore computer and shares the same level of cache in the hierarchy. This model uses a computationally efficient, probabilistic method to predict the reuse distance profiles, where reuse distance is a hardware architecture-independent measure of the patterns of virtual memory accesses. It relies on a stochastic, static basic block-level analysis of reuse profiles measured from the memory traces of applications ran sequentially on small instances rather than using a multi-threaded trace. The results indicate that the hit-rate predictions on the shared cache are accurate.

Carleton Coffrin, James Arnold, Stephan Eidenbenz et al.

This report describes eighteen projects that explored how commercial cloud computing services can be utilized for scientific computation at national laboratories. These demonstrations ranged from deploying proprietary software in a cloud environment to leveraging established cloud-based analytics workflows for processing scientific datasets. By and large, the projects were successful and collectively they suggest that cloud computing can be a valuable computational resource for scientific computation at national laboratories.