Geoffrey Fox

E. A. Huerta, Ben Blaiszik, L. Catherine Brinson et al.

A foundational set of findable, accessible, interoperable, and reusable (FAIR) principles were proposed in 2016 as prerequisites for proper data management and stewardship, with the goal of enabling the reusability of scholarly data. The principles were also meant to apply to other digital assets, at a high level, and over time, the FAIR guiding principles have been re-interpreted or extended to include the software, tools, algorithms, and workflows that produce data. FAIR principles are now being adapted in the context of AI models and datasets. Here, we present the perspectives, vision, and experiences of researchers from different countries, disciplines, and backgrounds who are leading the definition and adoption of FAIR principles in their communities of practice, and discuss outcomes that may result from pursuing and incentivizing FAIR AI research. The material for this report builds on the FAIR for AI Workshop held at Argonne National Laboratory on June 7, 2022.

J. Quetzalcoatl Toledo-Marin, James A. Glazier, Geoffrey Fox

Neural networks (NNs) have proven to be a viable alternative to traditional direct numerical algorithms, with the potential to accelerate computational time by several orders of magnitude. In the present paper we study the use of encoder-decoder convolutional neural network (CNN) as surrogates for steady-state diffusion solvers. The construction of such surrogates requires the selection of an appropriate task, network architecture, training set structure and size, loss function, and training algorithm hyperparameters. It is well known that each of these factors can have a significant impact on the performance of the resultant model. Our approach employs an encoder-decoder CNN architecture, which we posit is particularly well-suited for this task due to its ability to effectively transform data, as opposed to merely compressing it. We systematically evaluate a range of loss functions, hyperparameters, and training set sizes. Our results indicate that increasing the size of the training set has a substantial effect on reducing performance fluctuations and overall error. Additionally, we observe that the performance of the model exhibits a logarithmic dependence on the training set size. Furthermore, we investigate the effect on model performance by using different subsets of data with varying features. Our results highlight the importance of sampling the configurational space in an optimal manner, as this can have a significant impact on the performance of the model and the required training time. In conclusion, our results suggest that training a model with a pre-determined error performance bound is not a viable approach, as it does not guarantee that edge cases with errors larger than the bound do not exist. Furthermore, as most surrogate tasks involve a high dimensional landscape, an ever increasing training set size is, in principle, needed, however it is not a practical solution.

Niranda Perera, Arup Kumar Sarker, Mills Staylor et al.

The Data Science domain has expanded monumentally in both research and industry communities during the past decade, predominantly owing to the Big Data revolution. Artificial Intelligence (AI) and Machine Learning (ML) are bringing more complexities to data engineering applications, which are now integrated into data processing pipelines to process terabytes of data. Typically, a significant amount of time is spent on data preprocessing in these pipelines, and hence improving its e fficiency directly impacts the overall pipeline performance. The community has recently embraced the concept of Dataframes as the de-facto data structure for data representation and manipulation. However, the most widely used serial Dataframes today (R, pandas) experience performance limitations while working on even moderately large data sets. We believe that there is plenty of room for improvement by taking a look at this problem from a high-performance computing point of view. In a prior publication, we presented a set of parallel processing patterns for distributed dataframe operators and the reference runtime implementation, Cylon [1]. In this paper, we are expanding on the initial concept by introducing a cost model for evaluating the said patterns. Furthermore, we evaluate the performance of Cylon on the ORNL Summit supercomputer.

Junyang He, Ying-Jung Chen, Alireza Jafari et al.

There has been active investigation into deep learning approaches for time series analysis, including foundation models. However, most studies do not address significant scientific applications. This paper aims to identify key features in time series by examining hydrology data. Our work advances computer science by emphasizing critical application features and contributes to hydrology and other scientific fields by identifying modeling approaches that effectively capture these features. Scientific time series data are inherently complex, involving observations from multiple locations, each with various time-dependent data streams and exogenous factors that may be static or time-varying and either application-dependent or purely mathematical. This research analyzes hydrology time series from the CAMELS and Caravan global datasets, which encompass rainfall and runoff data across catchments, featuring up to six observed streams and 209 static parameters across approximately 8,000 locations. Our investigation assesses the impact of exogenous data through eight different model configurations for key hydrology tasks. Results demonstrate that integrating exogenous information enhances data representation, reducing mean squared error by up to 40% in the largest dataset. Additionally, we present a detailed performance comparison of over 20 state-of-the-art pattern and foundation models. The analysis is fully open-source, facilitated by Jupyter Notebook on Google Colab for LSTM-based modeling, data preprocessing, and model comparisons. Preliminary findings using alternative deep learning architectures reveal that models incorporating comprehensive observed and exogenous data outperform more limited approaches, including foundation models. Notably, natural annual periodic exogenous time series contribute the most significant improvements, though static and other periodic factors are also valuable.

Mills Staylor, Amirreza Dolatpour Fathkouhi, Md Khairul Islam et al.

Large-scale astronomical image data processing and prediction are essential for astronomers, providing crucial insights into celestial objects, the universe's history, and its evolution. While modern deep learning models offer high predictive accuracy, they often demand substantial computational resources, making them resource-intensive and limiting accessibility. We introduce the Cloud-based Astronomy Inference (CAI) framework to address these challenges. This scalable solution integrates pre-trained foundation models with serverless cloud infrastructure through a Function-as-a-Service (FaaS). CAI enables efficient and scalable inference on astronomical images without extensive hardware. Using a foundation model for redshift prediction as a case study, our extensive experiments cover user devices, HPC (High-Performance Computing) servers, and Cloud. Using redshift prediction with the AstroMAE model demonstrated CAI's scalability and efficiency, achieving inference on a 12.6 GB dataset in only 28 seconds compared to 140.8 seconds on HPC GPUs and 1793 seconds on HPC CPUs. CAI also achieved significantly higher throughput, reaching 18.04 billion bits per second (bps), and maintained near-constant inference times as data sizes increased, all at minimal computational cost (under $5 per experiment). We also process large-scale data up to 1 TB to show CAI's effectiveness at scale. CAI thus provides a highly scalable, accessible, and cost-effective inference solution for the astronomy community. The code is accessible at https://github.com/UVA-MLSys/AI-for-Astronomy.

Geoffrey Fox, John Rundle, Andrea Donnellan et al.

We review previous approaches to nowcasting earthquakes and introduce new approaches based on deep learning using three distinct models based on recurrent neural networks and transformers. We discuss different choices for observables and measures presenting promising initial results for a region of Southern California from 1950-2020. Earthquake activity is predicted as a function of 0.1-degree spatial bins for time periods varying from two weeks to four years. The overall quality is measured by the Nash Sutcliffe Efficiency comparing the deviation of nowcast and observation with the variance over time in each spatial region. The software is available as open-source together with the preprocessed data from the USGS.

Junyang He, Judy Fox, Alireza Jafari et al.

Recent advances in time series research facilitate the development of foundation models. While many state-of-the-art time series foundation models have been introduced, few studies examine their effectiveness in specific downstream applications in physical science. This work investigates the role of integrating domain knowledge into time series models for hydrological rainfall-runoff modeling. Using the CAMELS-US dataset, which includes rainfall and runoff data from 671 locations with six time series streams and 30 static features, we compare baseline and foundation models. Results demonstrate that models incorporating comprehensive known exogenous inputs outperform more limited approaches, including foundation models. Notably, incorporating natural annual periodic time series contribute the most significant improvements.

Varshitha Chennamsetti, Gregor von Laszewski, Ruochen Gu et al.

In this paper, we report on work performed for the MLCommons Science Working Group on the cloud masking benchmark. MLCommons is a consortium that develops and maintains several scientific benchmarks that aim to benefit developments in AI. The benchmarks are conducted on the High Performance Computing (HPC) Clusters of New York University and University of Virginia, as well as a commodity desktop. We provide a description of the cloud masking benchmark, as well as a summary of our submission to MLCommons on the benchmark experiment we conducted. It includes a modification to the reference implementation of the cloud masking benchmark enabling early stopping. This benchmark is executed on the NYU HPC through a custom batch script that runs the various experiments through the batch queuing system while allowing for variation on the number of epochs trained. Our submission includes the modified code, a custom batch script to modify epochs, documentation, and the benchmark results. We report the highest accuracy (scientific metric) and the average time taken (performance metric) for training and inference that was achieved on NYU HPC Greene. We also provide a comparison of the compute capabilities between different systems by running the benchmark for one epoch. Our submission can be found in a Globus repository that is accessible to MLCommons Science Working Group.

Bo Feng, Geoffrey Fox

Spatiotemporal time series nowcasting should preserve temporal and spatial dynamics in the sense that generated new sequences from models respect the covariance relationship from history. Conventional feature extractors are built with deep convolutional neural networks (CNN). However, CNN models have limits to image-like applications where data can be formed with high-dimensional arrays. In contrast, applications in social networks, road traffic, physics, and chemical property prediction where data features can be organized with nodes and edges of graphs. Transformer architecture is an emerging method for predictive models, bringing high accuracy and efficiency due to attention mechanism design. This paper proposes a spatiotemporal model, namely GTrans, that transforms data features into graph embeddings and predicts temporal dynamics with a transformer model. According to our experiments, we demonstrate that GTrans can model spatial and temporal dynamics and nowcasts extreme events for datasets. Furthermore, in all the experiments, GTrans can achieve the highest F1 and F2 scores in binary-class prediction tests than the baseline models.

Jeyan Thiyagalingam, Mallikarjun Shankar, Geoffrey Fox et al.

The breakthrough in Deep Learning neural networks has transformed the use of AI and machine learning technologies for the analysis of very large experimental datasets. These datasets are typically generated by large-scale experimental facilities at national laboratories. In the context of science, scientific machine learning focuses on training machines to identify patterns, trends, and anomalies to extract meaningful scientific insights from such datasets. With a new generation of experimental facilities, the rate of data generation and the scale of data volumes will increasingly require the use of more automated data analysis. At present, identifying the most appropriate machine learning algorithm for the analysis of any given scientific dataset is still a challenge for scientists. This is due to many different machine learning frameworks, computer architectures, and machine learning models. Historically, for modelling and simulation on HPC systems such problems have been addressed through benchmarking computer applications, algorithms, and architectures. Extending such a benchmarking approach and identifying metrics for the application of machine learning methods to scientific datasets is a new challenge for both scientists and computer scientists. In this paper, we describe our approach to the development of scientific machine learning benchmarks and review other approaches to benchmarking scientific machine learning.

Vibhatha Abeykoon, Supun Kamburugamuve, Chathura Widanage et al.

Data-intensive applications are becoming commonplace in all science disciplines. They are comprised of a rich set of sub-domains such as data engineering, deep learning, and machine learning. These applications are built around efficient data abstractions and operators that suit the applications of different domains. Often lack of a clear definition of data structures and operators in the field has led to other implementations that do not work well together. The HPTMT architecture that we proposed recently, identifies a set of data structures, operators, and an execution model for creating rich data applications that links all aspects of data engineering and data science together efficiently. This paper elaborates and illustrates this architecture using an end-to-end application with deep learning and data engineering parts working together.

Supun Kamburugamuve, Chathura Widanage, Niranda Perera et al.

Data-intensive applications impact many domains, and their steadily increasing size and complexity demands high-performance, highly usable environments. We integrate a set of ideas developed in various data science and data engineering frameworks. They employ a set of operators on specific data abstractions that include vectors, matrices, tensors, graphs, and tables. Our key concepts are inspired from systems like MPI, HPF (High-Performance Fortran), NumPy, Pandas, Spark, Modin, PyTorch, TensorFlow, RAPIDS(NVIDIA), and OneAPI (Intel). Further, it is crucial to support different languages in everyday use in the Big Data arena, including Python, R, C++, and Java. We note the importance of Apache Arrow and Parquet for enabling language agnostic high performance and interoperability. In this paper, we propose High-Performance Tensors, Matrices and Tables (HPTMT), an operator-based architecture for data-intensive applications, and identify the fundamental principles needed for performance and usability success. We illustrate these principles by a discussion of examples using our software environments, Cylon and Twister2 that embody HPTMT.

J. Quetzalcóatl Toledo-Marín, Geoffrey Fox, James P. Sluka et al.

In many mechanistic medical, biological, physical and engineered spatiotemporal dynamic models the numerical solution of partial differential equations (PDEs) can make simulations impractically slow. Biological models require the simultaneous calculation of the spatial variation of concentration of dozens of diffusing chemical species. Machine learning surrogates, neural networks trained to provide approximate solutions to such complicated numerical problems, can often provide speed-ups of several orders of magnitude compared to direct calculation. PDE surrogates enable use of larger models than are possible with direct calculation and can make including such simulations in real-time or near-real time workflows practical. Creating a surrogate requires running the direct calculation tens of thousands of times to generate training data and then training the neural network, both of which are computationally expensive. We use a Convolutional Neural Network to approximate the stationary solution to the diffusion equation in the case of two equal-diameter, circular, constant-value sources located at random positions in a two-dimensional square domain with absorbing boundary conditions. To improve convergence during training, we apply a training approach that uses roll-back to reject stochastic changes to the network that increase the loss function. The trained neural network approximation is about 1e3 times faster than the direct calculation for individual replicas. Because different applications will have different criteria for acceptable approximation accuracy, we discuss a variety of loss functions and accuracy estimators that can help select the best network for a particular application.

Yuchen Wang, Mingze Xu, John Paden et al.

Understanding the structure of Earth's polar ice sheets is important for modeling how global warming will impact polar ice and, in turn, the Earth's climate. Ground-penetrating radar is able to collect observations of the internal structure of snow and ice, but the process of manually labeling these observations is slow and laborious. Recent work has developed automatic techniques for finding the boundaries between the ice and the bedrock, but finding internal layers - the subtle boundaries that indicate where one year's ice accumulation ended and the next began - is much more challenging because the number of layers varies and the boundaries often merge and split. In this paper, we propose a novel deep neural network for solving a general class of tiered segmentation problems. We then apply it to detecting internal layers in polar ice, evaluating on a large-scale dataset of polar ice radar data with human-labeled annotations as ground truth.

Qian Lou, Bo Feng, Geoffrey C. Fox et al.

Big data is one of the cornerstones to enabling and training deep neural networks (DNNs). Because of the lack of expertise, to gain benefits from their data, average users have to rely on and upload their private data to big data companies they may not trust. Due to the compliance, legal, or privacy constraints, most users are willing to contribute only their encrypted data, and lack interests or resources to join the training of DNNs in cloud. To train a DNN on encrypted data in a completely non-interactive way, a recent work proposes a fully homomorphic encryption (FHE)-based technique implementing all activations in the neural network by \textit{Brakerski-Gentry-Vaikuntanathan (BGV)}-based lookup tables. However, such inefficient lookup-table-based activations significantly prolong the training latency of privacy-preserving DNNs. In this paper, we propose, Glyph, a FHE-based scheme to fast and accurately train DNNs on encrypted data by switching between TFHE (Fast Fully Homomorphic Encryption over the Torus) and BGV cryptosystems. Glyph uses logic-operation-friendly TFHE to implement nonlinear activations, while adopts vectorial-arithmetic-friendly BGV to perform multiply-accumulation (MAC) operations. Glyph further applies transfer learning on the training of DNNs to improve the test accuracy and reduce the number of MAC operations between ciphertext and ciphertext in convolutional layers. Our experimental results show Glyph obtains the state-of-the-art test accuracy, but reduces the training latency by $99\%$ over the prior FHE-based technique on various encrypted datasets.

Geoffrey Fox, Shantenu Jha

We present a taxonomy of research on Machine Learning (ML) applied to enhance simulations together with a catalog of some activities. We cover eight patterns for the link of ML to the simulations or systems plus three algorithmic areas: particle dynamics, agent-based models and partial differential equations. The patterns are further divided into three action areas: Improving simulation with Configurations and Integration of Data, Learn Structure, Theory and Model for Simulation, and Learn to make Surrogates.