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Advancing the capabilities of earthquake nowcasting, the real-time forecasting of seismic activities remains a crucial and enduring objective aimed at reducing casualties. This multifaceted challenge has recently gained attention within the deep learning domain, facilitated by the availability of extensive, long-term earthquake datasets. Despite significant advancements, existing literature on earthquake nowcasting lacks comprehensive evaluations of pre-trained foundation models and modern deep learning architectures. These architectures, such as transformers or graph neural networks, uniquely focus on different aspects of data, including spatial relationships, temporal patterns, and multi-scale dependencies. This paper addresses the mentioned gap by analyzing different architectures and introducing two innovation approaches called MultiFoundationQuake and GNNCoder. We formulate earthquake nowcasting as a time series forecasting problem for the next 14 days within 0.1-degree spatial bins in Southern California, spanning from 1986 to 2024. Earthquake time series is forecasted as a function of logarithm energy released by quakes. Our comprehensive evaluation employs several key performance metrics, notably Nash-Sutcliffe Efficiency and Mean Squared Error, over time in each spatial region. The results demonstrate that our introduced models outperform other custom architectures by effectively capturing temporal-spatial relationships inherent in seismic data. The performance of existing foundation models varies significantly based on the pre-training datasets, emphasizing the need for careful dataset selection. However, we introduce a new general approach termed MultiFoundationPattern that combines a bespoke pattern with foundation model results handled as auxiliary streams. In the earthquake case, the resultant MultiFoundationQuake model achieves the best overall performance., Comment: 22 pages, 8 figures, 2 tables

High-performance scientific simulations, important for comprehension of complex systems, encounter computational challenges especially when exploring extensive parameter spaces. There has been an increasing interest in developing deep neural networks (DNNs) as surrogate models capable of accelerating the simulations. However, existing approaches for training these DNN surrogates rely on extensive simulation data which are heuristically selected and generated with expensive computation -- a challenge under-explored in the literature. In this paper, we investigate the potential of incorporating active learning into DNN surrogate training. This allows intelligent and objective selection of training simulations, reducing the need to generate extensive simulation data as well as the dependency of the performance of DNN surrogates on pre-defined training simulations. In the problem context of constructing DNN surrogates for diffusion equations with sources, we examine the efficacy of diversity- and uncertainty-based strategies for selecting training simulations, considering two different DNN architecture. The results set the groundwork for developing the high-performance computing infrastructure for Smart Surrogates that supports on-the-fly generation of simulation data steered by active learning strategies to potentially improve the efficiency of scientific simulations., Comment: 17 pages, 9 figures, 1 table

Earthquake nowcasting has been proposed as a means of tracking the change in large earthquake potential in a seismically active area. The method was developed using observable seismic data, in which probabilities of future large earthquakes can be computed using Receiver Operating Characteristic (ROC) methods. Furthermore, analysis of the Shannon information content of the earthquake catalogs has been used to show that there is information contained in the catalogs, and that it can vary in time. Here we discuss a new method for earthquake nowcasting that uses an AI-enhanced deep learning model "QuakeGPT" that is based on an attention-based science transformer adapted for time series forecasting. Such dot product attention-based transformers were introduced by Vaswani et al. (2017), and are the basis for the new large language models such as ChatGPT. To use these science transformers, they must first be trained on a large corpus of data. A problem is that the existing history of reliable earthquake catalog data extends back in time only a few decades, which is almost certainly too short to train a model for reliable nowcasting/forecasting. As a result, we turn to earthquake simulations to train the transformer model. Specifically we discuss a simple stochastic earthquake simulation model "ERAS" that has recently been introduced. The ERAS model is similar to the more common "ETAS" models, the difference being that the ERAS model has only 2 novel, adjustable parameters, rather than the 6-8 adjustable parameters that characterize most ETAS models. Using this ERAS model, we then define a transformer model and train it using a long catalog of ERAS simulations, then apply it to an ERAS validation dataset with the transformer model. In this paper, we describe this new method and assess the applicability to observed earthquake catalogs for use in nowcasting/forecasting., Comment: 25 Pages, 10 Figures

The pursuit of understanding fundamental particle interactions has reached unparalleled precision levels. Particle physics detectors play a crucial role in generating low-level object signatures that encode collision physics. However, simulating these particle collisions is a demanding task in terms of memory and computation which will be exasperated with larger data volumes, more complex detectors, and a higher pileup environment in the High-Luminosity LHC. The introduction of "Fast Simulation" has been pivotal in overcoming computational bottlenecks. The use of deep-generative models has sparked a surge of interest in surrogate modeling for detector simulations, generating particle showers that closely resemble the observed data. Nonetheless, there is a pressing need for a comprehensive evaluation of their performance using a standardized set of metrics. In this study, we conducted a rigorous evaluation of three generative models using standard datasets and a diverse set of metrics derived from physics, computer vision, and statistics. Furthermore, we explored the impact of using full versus mixed precision modes during inference. Our evaluation revealed that the CaloDiffusion and CaloScore generative models demonstrate the most accurate simulation of particle showers, yet there remains substantial room for improvement. Our findings identified areas where the evaluated models fell short in accurately replicating Geant4 data.

Managing and preparing complex data for deep learning, a prevalent approach in large-scale data science can be challenging. Data transfer for model training also presents difficulties, impacting scientific fields like genomics, climate modeling, and astronomy. A large-scale solution like Google Pathways with a distributed execution environment for deep learning models exists but is proprietary. Integrating existing open-source, scalable runtime tools and data frameworks on high-performance computing (HPC) platforms is crucial to address these challenges. Our objective is to establish a smooth and unified method of combining data engineering and deep learning frameworks with diverse execution capabilities that can be deployed on various high-performance computing platforms, including cloud and supercomputers. We aim to support heterogeneous systems with accelerators, where Cylon and other data engineering and deep learning frameworks can utilize heterogeneous execution. To achieve this, we propose Radical-Cylon, a heterogeneous runtime system with a parallel and distributed data framework to execute Cylon as a task of Radical Pilot. We thoroughly explain Radical-Cylon's design and development and the execution process of Cylon tasks using Radical Pilot. This approach enables the use of heterogeneous MPI-communicators across multiple nodes. Radical-Cylon achieves better performance than Bare-Metal Cylon with minimal and constant overhead. Radical-Cylon achieves (4~15)% faster execution time than batch execution while performing similar join and sort operations with 35 million and 3.5 billion rows with the same resources. The approach aims to excel in both scientific and engineering research HPC systems while demonstrating robust performance on cloud infrastructures. This dual capability fosters collaboration and innovation within the open-source scientific research community., Comment: 14 pages, 16 figures, 2 tables

This document describes a two-day meeting held for the Principal Investigators (PIs) of NSF CyberTraining grants. The report covers invited talks, panels, and six breakout sessions. The meeting involved over 80 PIs and NSF program managers (PMs). The lessons recorded in detail in the report are a wealth of information that could help current and future PIs, as well as NSF PMs, understand the future directions suggested by the PI community. The meeting was held simultaneously with that of the PIs of the NSF Cyberinfrastructure for Sustained Scientific Innovation (CSSI) program. This co-location led to two joint sessions: one with NSF speakers and the other on broader impact. Further, the joint poster and refreshment sessions benefited from the interactions between CSSI and CyberTraining PIs., Comment: 38 pages, 3 main sections and 2 Appendix sections, 2 figures, 19 tables; updated version: author corrections

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., Comment: NYU did not approve the publication of the paper

Deep learning datasets are expanding at an unprecedented pace, creating new challenges for data processing in model training pipelines. A crucial aspect of these pipelines is dataset shuffling, which significantly improves unbiased learning and convergence accuracy by adhering to the principles of random sampling. However, loading shuffled data for large datasets incurs significant overhead in the deep learning pipeline and severely impacts the end-to-end training throughput. To mitigate this, current deep learning systems often resort to partial dataset shuffling, sacrificing global randomness to maintain acceptable training throughput on large datasets, still leaving global shuffling efficiency issues not fully explored. In this work, we present RINAS, a data loading framework that systematically addresses the performance bottleneck of loading global shuffled datasets. Our key contribution is to offer an intra-batch unordered data fetching approach, which unleashes unexplored parallelism of data loading. We implement RINAS under the PyTorch framework for common dataset libraries HuggingFace and TorchVision. Our experimental results show that RINAS improves the throughput of general language model training and vision model training by up to 59% and 89%, respectively.

In the evolving landscape of neural network models, one prominent challenge stand out: the significant memory overheads associated with training expansive models. Addressing this challenge, this study delves deep into the Rotated Tensor Parallelism (RTP). RTP is an innovative approach that strategically focuses on memory deduplication in distributed training environments. It boasts of unique features like a customized communication primitive and the Flyweight Pattern initialization. Furthermore, RTP ensures a seamless overlap between partition computation and partition weight communication, optimizing the training process. Our empirical evaluations underscore RTP's efficiency, revealing that its memory consumption during distributed system training is remarkably close to the optimal - distributing the memory overhead of a single machine equitably among multiple machines. The experimental results demonstrate that RTP is capable of achieving comparable performance to Distributed Data Parallel while providing support for significantly larger models with near-linear scalability in terms of memory. Code of RTP is available at https://github.com/wdlctc/rtp.

Over the last several years, the computation landscape for conducting data analytics has completely changed. While in the past, a lot of the activities have been undertaken in isolation by companies, and research institutions, today's infrastructure constitutes a wealth of services offered by a variety of providers that offer opportunities for reuse, and interactions while leveraging service collaboration, and service cooperation. This document focuses on expanding analytics services to develop a framework for reusable hybrid multi-service data analytics. It includes (a) a short technology review that explicitly targets the intersection of hybrid multi-provider analytics services, (b) a small motivation based on use cases we looked at, (c) enhancing the concepts of services to showcase how hybrid, as well as multi-provider services can be integrated and reused via the proposed framework, (d) address analytics service composition, and (e) integrate container technologies to achieve state-of-the-art analytics service deployment

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.

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., Comment: 21 ps, 17 figs, 8 ts

The data engineering and data science community has embraced the idea of using Python & R dataframes for regular applications. Driven by the big data revolution and artificial intelligence, these applications are now essential in order to process terabytes of data. They can easily exceed the capabilities of a single machine, but also demand significant developer time & effort. Therefore it is essential to design scalable dataframe solutions. There have been multiple attempts to tackle this problem, the most notable being the dataframe systems developed using distributed computing environments such as Dask and Ray. Even though Dask/Ray distributed computing features look very promising, we perceive that the Dask Dataframes/Ray Datasets still have room for optimization. In this paper, we present CylonFlow, an alternative distributed dataframe execution methodology that enables state-of-the-art performance and scalability on the same Dask/Ray infrastructure (thereby supercharging them!). To achieve this, we integrate a high performance dataframe system Cylon, which was originally based on an entirely different execution paradigm, into Dask and Ray. Our experiments show that on a pipeline of dataframe operators, CylonFlow achieves 30x more distributed performance than Dask Dataframes. Interestingly, it also enables superior sequential performance due to the native C++ execution of Cylon. We believe the success of Cylon & CylonFlow extends beyond the data engineering domain, and can be used to consolidate high performance computing and distributed computing ecosystems.

Data pre-processing is a fundamental component in any data-driven application. With the increasing complexity of data processing operations and volume of data, Cylon, a distributed dataframe system, is developed to facilitate data processing both as a standalone application and as a library, especially for Python applications. While Cylon shows promising performance results, we experienced difficulties trying to integrate with frameworks incompatible with the traditional Message Passing Interface (MPI). While MPI implementations encompass scalable and efficient communication routines, their process launching mechanisms work well with mainstream HPC systems but are incompatible with some environments that adopt their own resource management systems. In this work, we alleviated this issue by directly integrating the Unified Communication X (UCX) framework, which supports a variety of classic HPC and non-HPC process-bootstrapping mechanisms as our communication framework. While we experimented with our methodology on Cylon, the same technique can be used to bring MPI communication to other applications that do not employ MPI's built-in process management approach.

In this paper, we summarize our effort to create and utilize a simple framework to coordinate computational analytics tasks with the help of a workflow system. Our design is based on a minimalistic approach while at the same time allowing to access computational resources offered through the owner's computer, HPC computing centers, cloud resources, and distributed systems in general. The access to this framework includes a simple GUI for monitoring and managing the workflow, a REST service, a command line interface, as well as a Python interface. The resulting framework was developed for several examples targeting benchmarks of AI applications on hybrid compute resources and as an educational tool for teaching scientists and students sophisticated concepts to execute computations on resources ranging from a single computer to many thousands of computers as part of on-premise and cloud infrastructure. We demonstrate the usefulness of the tool on a number of examples. The code is available as an open-source project in GitHub and is based on an easy-to-enhance tool called cloudmesh., Comment: 12 pages, 3 apendies, 23 Figures, 4 Tables

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., Comment: 10 pages, comments welcome!; v2: 12 pages, accepted to Scientific Data

The data science community today has embraced the concept of Dataframes as the de facto standard for data representation and manipulation. Ease of use, massive operator coverage, and popularization of R and Python languages have heavily influenced this transformation. However, most widely used serial Dataframes today (R, pandas) experience performance limitations even while working on even moderately large data sets. We believe that there is plenty of room for improvement by investigating the generic distributed patterns of dataframe operators. In this paper, we propose a framework that lays the foundation for building high performance distributed-memory parallel dataframe systems based on these parallel processing patterns. We also present Cylon, as a reference runtime implementation. We demonstrate how this framework has enabled Cylon achieving scalable high performance. We also underline the flexibility of the proposed API and the extensibility of the framework on different hardware. To the best of our knowledge, Cylon is the first and only distributed-memory parallel dataframe system available today., Comment: Will be presented in PPAM 2022

Yes. Interval statistics have been used to conclude that major earthquakes are random events in time and cannot be anticipated or predicted. Machine learning is a powerful new technique that enhances our ability to understand the information content of earthquake catalogs. We show that catalogs contain significant information on current hazard and future predictability for large earthquakes., Comment: Preprint, submitted to Earth and Space Science

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.

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.

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.

Scientific communities are increasingly adopting machine learning and deep learning models in their applications to accelerate scientific insights. High performance computing systems are pushing the frontiers of performance with a rich diversity of hardware resources and massive scale-out capabilities. There is a critical need to understand fair and effective benchmarking of machine learning applications that are representative of real-world scientific use cases. MLPerf is a community-driven standard to benchmark machine learning workloads, focusing on end-to-end performance metrics. In this paper, we introduce MLPerf HPC, a benchmark suite of large-scale scientific machine learning training applications driven by the MLCommons Association. We present the results from the first submission round, including a diverse set of some of the world's largest HPC systems. We develop a systematic framework for their joint analysis and compare them in terms of data staging, algorithmic convergence, and compute performance. As a result, we gain a quantitative understanding of optimizations on different subsystems such as staging and on-node loading of data, compute-unit utilization, and communication scheduling, enabling overall $>10 \times$ (end-to-end) performance improvements through system scaling. Notably, our analysis shows a scale-dependent interplay between the dataset size, a system's memory hierarchy, and training convergence that underlines the importance of near-compute storage. To overcome the data-parallel scalability challenge at large batch sizes, we discuss specific learning techniques and hybrid data-and-model parallelism that are effective on large systems. We conclude by characterizing each benchmark with respect to low-level memory, I/O, and network behavior to parameterize extended roofline performance models in future rounds.

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.

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.

Multidimensional scaling of gene sequence data has long played a vital role in analysing gene sequence data to identify clusters and patterns. However the computation complexities and memory requirements of state-of-the-art dimensional scaling algorithms make it infeasible to scale to large datasets. In this paper we present an autoencoder-based dimensional reduction model which can easily scale to datasets containing millions of gene sequences, while attaining results comparable to state-of-the-art MDS algorithms with minimal resource requirements. The model also supports out-of-sample data points with a 99.5%+ accuracy based on our experiments. The proposed model is evaluated against DAMDS with a real world fungi gene sequence dataset. The presented results showcase the effectiveness of the autoencoder-based dimension reduction model and its advantages.

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., Comment: 17 pp, 2 tables, 11 figs, 1sm, 12sm-figs, code available at GitHub

Geoscience and seismology have utilized the most advanced technologies and equipment to monitor seismic events globally from the past few decades. With the enormous amount of data, modern GPU-powered deep learning presents a promising approach to analyze data and discover patterns. In recent years, there are plenty of successful deep learning models for picking seismic waves. However, forecasting extreme earthquakes, which can cause disasters, is still an underdeveloped topic in history. Relevant research in spatiotemporal dynamics mining and forecasting has revealed some successful predictions, a crucial topic in many scientific research fields. Most studies of them have many successful applications of using deep neural networks. In Geology and Earth science studies, earthquake prediction is one of the world's most challenging problems, about which cutting-edge deep learning technologies may help discover some valuable patterns. In this project, we propose a deep learning modeling approach, namely \tseqpre, to mine spatiotemporal patterns from data to nowcast extreme earthquakes by discovering visual dynamics in regional coarse-grained spatial grids over time. In this modeling approach, we use synthetic deep learning neural networks with domain knowledge in geoscience and seismology to exploit earthquake patterns for prediction using convolutional long short-term memory neural networks. Our experiments show a strong correlation between location prediction and magnitude prediction for earthquakes in Southern California. Ablation studies and visualization validate the effectiveness of the proposed modeling method.

In the current era of Big Data, data engineering has transformed into an essential field of study across many branches of science. Advancements in Artificial Intelligence (AI) have broadened the scope of data engineering and opened up new applications in both enterprise and research communities. Aggregations (also termed reduce in functional programming) are an integral functionality in these applications. They are traditionally aimed at generating meaningful information on large data-sets, and today, they are being used for engineering more effective features for complex AI models. Aggregations are usually carried out on top of data abstractions such as tables/ arrays and are combined with other operations such as grouping of values. There are frameworks that excel in the said domains individually. But, we believe that there is an essential requirement for a data analytics tool that can universally integrate with existing frameworks, and thereby increase the productivity and efficiency of the entire data analytics pipeline. Cylon endeavors to fulfill this void. In this paper, we present Cylon's fast and scalable aggregation operations implemented on top of a distributed in-memory table structure that universally integrates with existing frameworks.

Billions of text analysis requests containing private emails, personal text messages, and sensitive online reviews, are processed by recurrent neural networks (RNNs) deployed on public clouds every day. Although prior secure networks combine homomorphic encryption (HE) and garbled circuit (GC) to preserve users' privacy, naively adopting the HE and GC hybrid technique to implement RNNs suffers from long inference latency due to slow activation functions. In this paper, we present a HE and GC hybrid gated recurrent unit (GRU) network, CryptoGRU, for low-latency secure inferences. CryptoGRU replaces computationally expensive GC-based $tanh$ with fast GC-based $ReLU$, and then quantizes $sigmoid$ and $ReLU$ with a smaller bit length to accelerate activations in a GRU. We evaluate CryptoGRU with multiple GRU models trained on 4 public datasets. Experimental results show CryptoGRU achieves top-notch accuracy and improves the secure inference latency by up to $138\times$ over one of state-of-the-art secure networks on the Penn Treebank dataset.

Data engineering is becoming an increasingly important part of scientific discoveries with the adoption of deep learning and machine learning. Data engineering deals with a variety of data formats, storage, data extraction, transformation, and data movements. One goal of data engineering is to transform data from original data to vector/matrix/tensor formats accepted by deep learning and machine learning applications. There are many structures such as tables, graphs, and trees to represent data in these data engineering phases. Among them, tables are a versatile and commonly used format to load and process data. In this paper, we present a distributed Python API based on table abstraction for representing and processing data. Unlike existing state-of-the-art data engineering tools written purely in Python, our solution adopts high performance compute kernels in C++, with an in-memory table representation with Cython-based Python bindings. In the core system, we use MPI for distributed memory computations with a data-parallel approach for processing large datasets in HPC clusters., Comment: 9 pages, 11 images, Accepted in 9th Workshop on Python for High-Performance and Scientific Computing (In conjunction with Supercomputing 20)

The COVID-19 pandemic has profound global consequences on health, economic, social, political, and almost every major aspect of human life. Therefore, it is of great importance to model COVID-19 and other pandemics in terms of the broader social contexts in which they take place. We present the architecture of AICov, which provides an integrative deep learning framework for COVID-19 forecasting with population covariates, some of which may serve as putative risk factors. We have integrated multiple different strategies into AICov, including the ability to use deep learning strategies based on LSTM and even modeling. To demonstrate our approach, we have conducted a pilot that integrates population covariates from multiple sources. Thus, AICov not only includes data on COVID-19 cases and deaths but, more importantly, the population's socioeconomic, health and behavioral risk factors at a local level. The compiled data are fed into AICov, and thus we obtain improved prediction by integration of the data to our model as compared to one that only uses case and death data., Comment: 25 pages, 4 tabkes, 19 figures

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., Comment: ICME version

The amazing advances being made in the fields of machine and deep learning are a highlight of the Big Data era for both enterprise and research communities. Modern applications require resources beyond a single node's ability to provide. However this is just a small part of the issues facing the overall data processing environment, which must also support a raft of data engineering for pre- and post-data processing, communication, and system integration. An important requirement of data analytics tools is to be able to easily integrate with existing frameworks in a multitude of languages, thereby increasing user productivity and efficiency. All this demands an efficient and highly distributed integrated approach for data processing, yet many of today's popular data analytics tools are unable to satisfy all these requirements at the same time. In this paper we present Cylon, an open-source high performance distributed data processing library that can be seamlessly integrated with existing Big Data and AI/ML frameworks. It is developed with a flexible C++ core on top of a compact data structure and exposes language bindings to C++, Java, and Python. We discuss Cylon's architecture in detail, and reveal how it can be imported as a library to existing applications or operate as a standalone framework. Initial experiments show that Cylon enhances popular tools such as Apache Spark and Dask with major performance improvements for key operations and better component linkages. Finally, we show how its design enables Cylon to be used cross-platform with minimum overhead, which includes popular AI tools such as PyTorch, Tensorflow, and Jupyter notebooks.

Classical molecular dynamics simulations are based on solving Newton's equations of motion. Using a small timestep, numerical integrators such as Verlet generate trajectories of particles as solutions to Newton's equations. We introduce operators derived using recurrent neural networks that accurately solve Newton's equations utilizing sequences of past trajectory data, and produce energy-conserving dynamics of particles using timesteps up to 4000 times larger compared to the Verlet timestep. We demonstrate significant speedup in many example problems including 3D systems of up to 16 particles., Comment: 15 pages, 12 figures; updated content

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., Comment: 10 pages, 34th Conference on Neural Information Processing Systems (NeurIPS 2020), Vancouver, Canada

The use of deep learning models within scientific experimental facilities frequently requires low-latency inference, so that, for example, quality control operations can be performed while data are being collected. Edge computing devices can be useful in this context, as their low cost and compact form factor permit them to be co-located with the experimental apparatus. Can such devices, with their limited resources, can perform neural network feed-forward computations efficiently and effectively? We explore this question by evaluating the performance and accuracy of a scientific image restoration model, for which both model input and output are images, on edge computing devices. Specifically, we evaluate deployments of TomoGAN, an image-denoising model based on generative adversarial networks developed for low-dose x-ray imaging, on the Google Edge TPU and NVIDIA Jetson. We adapt TomoGAN for edge execution, evaluate model inference performance, and propose methods to address the accuracy drop caused by model quantization. We show that these edge computing devices can deliver accuracy comparable to that of a full-fledged CPU or GPU model, at speeds that are more than adequate for use in the intended deployments, denoising a 1024 x 1024 image in less than a second. Our experiments also show that the Edge TPU models can provide 3x faster inference response than a CPU-based model and 1.5x faster than an edge GPU-based model. This combination of high speed and low cost permits image restoration anywhere., Comment: 6 pages, 8 figures, 1 table

Simulating the dynamics of ions near polarizable nanoparticles (NPs) using coarse-grained models is extremely challenging due to the need to solve the Poisson equation at every simulation timestep. Recently, a molecular dynamics (MD) method based on a dynamical optimization framework bypassed this obstacle by representing the polarization charge density as virtual dynamic variables, and evolving them in parallel with the physical dynamics of ions. We highlight the computational gains accessible with the integration of machine learning (ML) methods for parameter prediction in MD simulations by demonstrating how they were realized in MD simulations of ions near polarizable NPs. An artificial neural network based regression model was integrated with MD simulation and predicted the optimal simulation timestep and optimization parameters characterizing the virtual system with $94.3\%$ success. The ML-enabled auto-tuning of parameters generated accurate dynamics of ions for $\approx 10$ million steps while improving the stability of the simulation by over an order of magnitude. The integration of ML-enhanced framework with hybrid OpenMP/MPI parallelization techniques reduced the computational time of simulating systems with thousands of ions and induced charges from thousands of hours to tens of hours, yielding a maximum speedup of $\approx 3$ from ML-only acceleration and a maximum speedup of $\approx 600$ from the combination of ML and parallel computing methods. Extraction of ionic structure in concentrated electrolytes near oil-water emulsions demonstrates the success of the method. The approach can be generalized to select optimal parameters in other MD applications and energy minimization problems., Comment: 16 pages, 10 figures

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., Comment: 15th International Conference eScience 2019, September 24-27, 2019, San Diego, California

We recently outlined the vision of "Learning Everywhere" which captures the possibility and impact of how learning methods and traditional HPC methods can be coupled together. A primary driver of such coupling is the promise that Machine Learning (ML) will give major performance improvements for traditional HPC simulations. Motivated by this potential, the ML around HPC class of integration is of particular significance. In a related follow-up paper, we provided an initial taxonomy for integrating learning around HPC methods. In this paper, which is part of the Learning Everywhere series, we discuss "how" learning methods and HPC simulations are being integrated to enhance effective performance of computations. This paper identifies several modes --- substitution, assimilation, and control, in which learning methods integrate with HPC simulations and provide representative applications in each mode. This paper discusses some open research questions and we hope will motivate and clear the ground for MLaroundHPC benchmarks., Comment: Invited talk to "Visionary Track" at IEEE eScience 2019. arXiv admin note: text overlap with arXiv:1806.04731 by other authors