Agentic systems, in which diverse agents cooperate to tackle challenging problems, are exploding in popularity in the AI community. However, existing agentic frameworks take a relatively narrow view of agents, apply a centralized model, and target conversational, cloud-native applications (e.g., LLM-based AI chatbots). In contrast, scientific applications require myriad agents be deployed and managed across diverse cyberinfrastructure. Here we introduce Academy, a modular and extensible middleware designed to deploy autonomous agents across the federated research ecosystem, including HPC systems, experimental facilities, and data repositories. To meet the demands of scientific computing, Academy supports asynchronous execution, heterogeneous resources, high-throughput data flows, and dynamic resource availability. It provides abstractions for expressing stateful agents, managing inter-agent coordination, and integrating computation with experimental control. We present microbenchmark results that demonstrate high performance and scalability in HPC environments. To explore the breadth of applications that can be supported by agentic workflow designs, we also present case studies in materials discovery, astronomy, decentralized learning, and information extraction in which agents are deployed across diverse HPC systems.

Failures in Task-based Parallel Programming (TBPP) can severely degrade performance and result in incomplete or incorrect outcomes. Existing failure-handling approaches, including reactive, proactive, and resilient methods such as retry and checkpointing mechanisms, often apply uniform retry mechanisms regardless of the root cause of failures, failing to account for the unique characteristics of TBPP frameworks such as heterogeneous resource availability and task-level failures. To address these limitations, we propose Wrath, a novel systematic approach that categorizes failures based on the unique layered structure of TBPP frameworks and defines specific responses to address failures at different layers. Wrath combines a distributed monitoring system and a resilient module to collaboratively address different types of failures in real time. The monitoring system captures execution and resource information, reports failures, and profiles tasks across different layers of TBPP frameworks. The resilient module then categorizes failures and responds with appropriate actions, such as hierarchically retrying failed tasks on suitable resources. Evaluations demonstrate that Wrath significantly improves TBPP robustness, tripling the task success rate and maintaining an application success rate of over 90 % for resolvable failures. Additionally, Wrath can reduce the time to failure by$20 \%-50 \%$, allowing tasks that are destined to fail to be identified and fail more quickly.

The use of data produced by scientific instruments, such as the Advanced Photon Source Upgrade (APS-U), to train and fine-tune machine learning models is becoming increasingly challenging due to high data production rates, large data volumes, and the growing complexity of machine learning models. To address these challenges, researchers have developed frameworks like fairDMS to efficiently organize vast amounts of data and models for rapid querying when model degradation is detected. However, the complexity of these frameworks and the physically distributed nature of experimental facilities complicate their deployment.Here we introduce a high-performance model and data management framework for machine learning, M2ML. In contrast to previous frameworks, M2ML abstracts the tasks into three key elements that can be easily called and accessed by users. M2ML is capable of utilizing a variety of computational resources, that are distributed across scientific facilities, to accelerate machine learning tasks. For example, it can automatically transfer data from an experimental facility (such as APS-U) to a high performance computing (HPC) facility (such as the Argonne Leadership Computing Facility (ALCF)), train machine learning models at the HPC facility, and deploy the trained models on edge computing devices back at the experimental facility for inferencing. M2ML provides a unified interface for (on-the-fly) model (re)training, storage, evaluation, fine-tuning, and inferencing using heterogeneous resources that can be geographically distributed. M2ML uses Globus services such as Globus Transfer and Globus Compute (formerly FuncX). We evaluate M2ML using a high energy diffraction microscopy (HEDM) workflow that employs BraggNN to predict the diffraction peak locations. Results show that, although the BraggNN model is small, M2ML can significantly accelerate the workflow through selective assignment of tasks to different computing resources.

Serverless computing has revolutionized application development and deployment by abstracting infrastructure management, allowing developers to focus on writing code. To do so, serverless platforms dynamically create execution environments, often using containers. The cost to create and deploy these environments is known as "cold start" latency, and this cost can be particularly detrimental to scientific computing workloads characterized by sporadic and dynamic demands. We investigate methods to mitigate cold start issues in scientific computing applications by pre-installing Python packages in container images. Using data from Globus Compute and Binder, we empirically analyze cold start behavior and evaluate four strategies for building containers, including fully pre-built environments and dynamic, on-demand installations. Our results show that pre-installing all packages reduces initial cold start time but requires significant storage. Conversely, dynamic installation offers lower storage requirements but incurs repetitive delays. Additionally, we implemented a simulator and assessed the impact of different warm times, finding that moderate warm times significantly reduce cold starts without the excessive overhead of maintaining always-hot states.

The need for real-time processing to enable automated decision making and experimental steering has driven a shift from high-performance computing workflows on a centralized system to a distributed approach that integrates remote data sources, edge devices, and diverse compute facilities. Under this paradigm, data can be processed close to the source where it is generated, thus reducing latency and bandwidth usage. System resilience is thus a key challenge, requiring distributed workflows to survive component failures and to meet stringent quality-of-service requirements, which results in the need to mitigate anomalies such as congestion and low availability of resources. To address these challenges, we propose Diaspora, a unified resilience framework that is inspired by event-driven communication patterns used in public clouds. Specifically, we propose an event fabric that extends across sites, facilities, and computations to provide timely, reliable, and accurate information about data, application, and resource status. On top of the event fabric, we build resilience-enabling services that combine QoS-aware data streaming, resilient data views, resilient compute and data resources, and anomaly detection and prediction, all of which collectively enhance workflow resilience for these scientific cases.

Modern scientific applications are increasingly decomposable into individual functions that may be deployed across distributed and diverse cyberinfrastructure such as supercomputers, clouds, and accelerators. Such applications call for new approaches to programming, distributed execution, and function-level management. We present UniFaaS, a parallel programming framework that relies on a federated function-as-a-service (FaaS) model to enable composition of distributed, scalable, and high-performance scientific workflows, and to support fine-grained function-level management. UniFaaS provides a unified programming interface to compose dynamic task graphs with transparent wide-area data management. UniFaaS exploits an observe-predict-decide approach to efficiently map workflow tasks to target heterogeneous and dynamic resources. We propose a dynamic heterogeneity-aware scheduling algorithm that employs a delay mechanism and a re-scheduling mechanism to accommodate dynamic resource capacity. Our experiments show that UniFaaS can efficiently execute workflows across computing resources with minimal scheduling overhead. We show that UniFaaS can improve the performance of a real-world drug screening workflow by as much as 22.99% when employing an additional 19.48% of resources and a montage workflow by 54.41% when employing an additional 47.83% of resources across multiple distributed clusters, in contrast to using a single cluster.

Deep learning methods are transforming research, enabling new techniques, and ultimately leading to new discoveries. As the demand for more capable AI models continues to grow, we are now entering an era of Trillion Parameter Models (TPM), or models with more than a trillion parameters---such as Huawei's PanGu-Σ. We describe a vision for the ecosystem of TPM users and providers that caters to the specific needs of the scientific community. We then outline the significant technical challenges and open problems in system design for serving TPMs to enable scientific research and discovery. Specifically, we describe the requirements of a comprehensive software stack and interfaces to support the diverse and flexible requirements of researchers.

Cross-silo privacy-preserving federated learning (PPFL) is a powerful tool to collaboratively train robust and generalized machine learning (ML) models without sharing sensitive (e.g., healthcare of financial) local data. To ease and accelerate the adoption of PPFL, we introduce APPFLx, a ready-to-use platform that provides privacy-preserving cross-silo federated learning as a service. APPFLx employs Globus authentication to allow users to easily and securely invite trustworthy collaborators for PPFL, implements several synchronous and asynchronous FL algorithms, streamlines the FL experiment launch process, and enables tracking and visualizing the life cycle of FL experiments, allowing domain experts and ML practitioners to easily orchestrate and evaluate cross-silo FL under one platform. APPFLx is available online at https://appflx.link

The serverless computing model has been on the rise in recent years due to a lower barrier to entry and elastic scalability. However, our experimental evidence suggests that multiple serverless computing platforms suffer from serious performance inefficiencies when a high number of concurrent function instances are invoked, which is a desirable capability for parallel applications. To mitigate this challenge, this paper introduces ProPack, a novel solution that provides higher performance and yields cost savings for end users running applications with high concurrency. ProPack leverages insights obtained from experimental study to build a simple and effective analytical model that mitigates the scalability bottleneck. Our evaluation on multiple serverless platforms including AWS Lambda and Google confirms that ProPack can improve average performance by 85% and save cost by 66%. ProPack provides significant improvement (over 50%) over the state-of-the-art serverless workload manager such as Pywren, and is also, effective at mitigating the concurrency bottleneck for FuncX, a recent on-premise serverless execution platform for parallel applications.

Research process automation–the reliable, efficient, and reproducible execution of linked sets of actions on scientific instruments, computers, data stores, and other resources–has emerged as an essential element of modern science. We report here on new services within the Globus research data management platform that enable the specification of diverse research processes as reusable sets of actions, flows , and the execution of such flows in heterogeneous research environments. To support flows with broad spatial extent (e.g., from scientific instrument to remote data center) and temporal extent (from seconds to weeks), these Globus automation services feature: (1) cloud hosting for reliable execution of even long-lived flows despite sporadic failures; (2) a simple specification and extensible asynchronous action provider API, for defining and executing a wide variety of actions and flows involving heterogeneous resources ; (3) an event-driven execution model for automating execution of flows in response to arbitrary events; and (4) a rich security model enabling authorization delegation mechanisms for secure execution of long-running actions across distributed resources . These services permit researchers to outsource and automate the management of a broad range of research tasks to a reliable, scalable, and secure cloud platform. We present use cases for Globus automation services, describe their design and implementation, present microbenchmark studies, and review experiences applying the services in a range of applications.

Federated learning (FL) is a technique for distributed machine learning that enables the use of siloed and distributed data. With FL, individual machine learning models are trained separately and then only model parameters (e.g., weights in a neural network) are shared and aggregated to create a global model, allowing data to remain in its original environment. While many applications can benefit from FL, existing frameworks are incomplete, cumbersome, and environment-dependent. To address these issues, we present FLoX, an FL framework built on the funcX federated serverless computing platform. FLoX decouples FL model training/inference from infrastructure management and thus enables users to easily deploy FL models on one or more remote computers with a single line of Python code. We evaluate FLoX using three benchmark datasets deployed on ten heterogeneous and distributed compute endpoints. We show that FLoX incurs minimal overhead, especially with respect to the large communication overheads between endpoints for data transfer. We show how balancing the number of samples and epochs with respect to the capacities of participating endpoints can significantly reduce training time with minimal reduction in accuracy. Finally, we show that global models consistently outperform any single model on average by 8%.

ƒuncX is a distributed function as a service (FaaS) platform that enables flexible, scalable, and high performance remote function execution. Unlike centralized FaaS systems, ƒuncX decouples the cloud-hosted management functionality from the edge-hosted execution functionality. ƒuncX's endpoint software can be deployed, by users or administrators, on arbitrary laptops, clouds, clusters, and supercomputers, in effect turning them into function serving systems. ƒuncX's cloud-hosted service provides a single location for registering, sharing, and managing both functions and endpoints. It allows for transparent, secure, and reliable function execution across the federated ecosystem of endpoints—enabling users to route functions to endpoints based on specific needs. ƒuncX uses containers (e.g., Docker, Singularity, and Shifter) to provide common execution environments across endpoints. ƒuncX implements various container management strategies to execute functions with high performance and efficiency on diverse ƒuncX endpoints. ƒuncX also integrates with an in-memory data store and Globus for managing data that may span endpoints. We motivate the need for ƒuncX, present our prototype design and implementation, and demonstrate, via experiments on two supercomputers, that ƒuncX can scale to more than 130000 concurrent workers. We show that ƒuncX's container warming-aware routing algorithm can reduce the completion time for 3,000 functions by up to 61% compared to a randomized algorithm and the in-memory data store can speed up data transfers by up to 3x compared to a shared file system.

The function as a service paradigm aims to abstract the complexities of managing computing infrastructure for users. While adoption in industry has been swift, we have yet to see widespread adoption in academia. This is in part due to barriers such as the need to access large research data, diverse hardware requirements, monolithic code bases, and existing systems available to researchers. We describe funcX, a federated functionas-a-service platform that addresses important requirements for use of FaaS in research computing. We outline how funcX has been used in early science deployments.

Recent advances in scientific instrumentation technology have led to an increase in the volumes and velocities of data being generated in typical laboratories. Such advanced instruments now necessitate commensurately advanced computing resources and techniques to realize their full potential. In particular, such as in the case of quality control for automated microscopes collecting large volumes of images. We propose a faster than real-time “out-of-focus” detection algorithm for electron microscopy images. Our technique, Multi-scale Histologic Feature Detection (MHFD), adapts classical computer vision techniques and is based on detecting various fine-grained histologic features. We also study the inherent parallelism in the technique in order to employ GPU accelerators. We present preliminary tests that demonstrate the efficacy of MHFD and discuss applying our solution to images produced by a scanning electron microscope in an active connectomics laboratory.

We introduce Xtract, an automated and scalable system for bulk metadata extraction from large, distributed research data repositories. Xtract orchestrates the application of metadata extractors to groups of files, determining which extractors to apply to each file and, for each extractor and file, where to execute. A hybrid computing model, built on the funcX federated FaaS platform, enables Xtract to balance tradeoffs between extraction time and data transfer costs by dispatching each extraction task to the most appropriate location. Experiments on a range of clouds and supercomputers show that Xtract can efficiently process multi-million-file repositories by orchestrating the concurrent execution of container-based extractors on thousands of nodes. We highlight the flexibility of Xtract by applying it to a large, semi-curated scientific data repository and to an uncurated scientific Google Drive repository. We show that by remotely orchestrating metadata extraction across decentralized storage and compute nodes, Xtract can process large repositories in 50% of the time it takes just to transfer the same data to a machine within the same computing facility. We also show that when transferring data is necessary (e.g., no local compute is available), Xtract can scale to process files as fast as they are received, even over a multi-GB/s network.

The drug discovery process currently employed in the pharmaceutical industry typically requires about 10 years and $2–3 billion to deliver one new drug. This is both too expensive and too slow, especially in emergencies like the COVID-19 pandemic. In silico methodologies need to be improved both to select better lead compounds, so as to improve the efficiency of later stages in the drug discovery protocol, and to identify those lead compounds more quickly. No known methodological approach can deliver this combination of higher quality and speed. Here, we describe an Integrated Modeling PipEline for COVID Cure by Assessing Better LEads (IMPECCABLE) that employs multiple methodological innovations to overcome this fundamental limitation. We also describe the computational framework that we have developed to support these innovations at scale, and characterize the performance of this framework in terms of throughput, peak performance, and scientific results. We show that individual workflow components deliver 100 × to 1000 × improvement over traditional methods, and that the integration of methods, supported by scalable infrastructure, speeds up drug discovery by orders of magnitudes. IMPECCABLE has screened ∼ 1011 ligands and has been used to discover a promising drug candidate. These capabilities have been used by the US DOE National Virtual Biotechnology Laboratory and the EU Centre of Excellence in Computational Biomedicine.

Exploding data volumes and velocities, new computational methods and platforms, and ubiquitous connectivity demand new approaches to computation in the sciences. These new approaches must enable computation to be mobile, so that, for example, it can occur near data, be triggered by events (e.g., arrival of new data), be offloaded to specialized accelerators, or run remotely where resources are available. They also require new design approaches in which monolithic applications can be decomposed into smaller components, that may in turn be executed separately and on the most suitable resources. To address these needs we present funcX---a distributed function as a service (FaaS) platform that enables flexible, scalable, and high performance remote function execution. funcX's endpoint software can transform existing clouds, clusters, and supercomputers into function serving systems, while funcX's cloud-hosted service provides transparent, secure, and reliable function execution across a federated ecosystem of endpoints. We motivate the need for funcX with several scientific case studies, present our prototype design and implementation, show optimizations that deliver throughput in excess of 1 million functions per second, and demonstrate, via experiments on two supercomputers, that funcX can scale to more than more than 130 000 concurrent workers.

The variety of instance types available on cloud platforms offers enormous flexibility to match the requirements of applications with available resources. However, selecting the most suitable instance type and configuring an application to optimally execute on that instance type can be complicated and time-consuming. For example, application parallelism flags must match available cores and problem sizes must be tuned to match available memory. As the search space of application configurations can be enormous, we propose an automated approach, called ParaOpt, to automatically explore and tune application configurations on arbitrary cloud instances. ParaOpt supports arbitrary applications, enables use of custom optimization methods, and can be configured with different optimization targets such as runtime and cost. We evaluate ParaOpt by optimizing genomics, molecular dynamics, and machine learning applications with four types of optimizers. We show with as few as 15 parameterized executions of an application, representing between 1.2%-26.7% of the search space, that ParaOpt is able to identify the optimal configuration in 32.7% of experiments and a near-optimal configuration in 83.2% of cases. As a result of using near-optimal configurations, ParaOpt reduces overall execution time by up to 85.8% when compared with using the default configuration.

Data automation, monitoring, and management tools are reliant on being able to detect, report, and respond to file system events. Various data event reporting tools exist for specific operating systems and storage devices, such as inotify for Linux, kqueue for BSD, and FSEvents for macOS. However, these tools are not designed to monitor distributed file systems. Indeed, many cannot scale to monitor many thousands of directories, or simply cannot be applied to distributed file systems. Moreover, each tool implements a custom API and event representation, making the development of generalized and portable event-based applications challenging. As file systems grow in size and become increasingly diverse, there is a need for scalable monitoring solutions that can be applied to a wide range of both distributed and local systems. We present here a generic and scalable file system monitor and event reporting tool, FSMonitor, that provides a file-system-independent event representation and event capture interface. FSMonitor uses a modular Data Storage Interface (DSI) architecture to enable the selection and application of appropriate event monitoring tools to detect and report events from a target file system, and implements efficient and fault-tolerant mechanisms that can detect and report events even on large file systems. We describe and evaluate DSIs for common UNIX, macOS, and Windows storage systems, and for the Lustre distributed file system. Our experiments on a 897 TB Lustre file system show that FSMonitor can capture and process almost 38 000 events per second.

High-level programming languages such as Python are increasingly used to provide intuitive interfaces to libraries written in lower-level languages and for assembling applications from various components. This migration towards orchestration rather than implementation, coupled with the growing need for parallel computing (e.g., due to big data and the end of Moore's law), necessitates rethinking how parallelism is expressed in programs. Here, we present Parsl, a parallel scripting library that augments Python with simple, scalable, and flexible constructs for encoding parallelism. These constructs allow Parsl to construct a dynamic dependency graph of components that it can then execute efficiently on one or many processors. Parsl is designed for scalability, with an extensible set of executors tailored to different use cases, such as low-latency, high-throughput, or extreme-scale execution. We show, via experiments on the Blue Waters supercomputer, that Parsl executors can allow Python scripts to execute components with as little as 5 ms of overhead, scale to more than 250000 workers across more than 8000 nodes, and process upward of 1200 tasks per second. Other Parsl features simplify the construction and execution of composite programs by supporting elastic provisioning and scaling of infrastructure, fault-tolerant execution, and integrated wide-area data management. We show that these capabilities satisfy the needs of many-task, interactive, online, and machine learning applications in fields such as biology, cosmology, and materials science.

While the Machine Learning (ML) landscape is evolving rapidly, there has been a relative lag in the development of the “learning systems” needed to enable broad adoption. Furthermore, few such systems are designed to support the specialized requirements of scientific ML. Here we present the Data and Learning Hub for science (DLHub), a multi-tenant system that provides both model repository and serving capabilities with a focus on science applications. DLHub addresses two significant shortcomings in current systems. First, its self-service model repository allows users to share, publish, verify, reproduce, and reuse models, and addresses concerns related to model reproducibility by packaging and distributing models and all constituent components. Second, it implements scalable and low-latency serving capabilities that can leverage parallel and distributed computing resources to democratize access to published models through a simple web interface. Unlike other model serving frameworks, DLHub can store and serve any Python 3-compatible model or processing function, plus multiple-function pipelines. We show that relative to other model serving systems including TensorFlow Serving, SageMaker, and Clipper, DLHub provides greater capabilities, comparable performance without memoization and batching, and significantly better performance when the latter two techniques can be employed. We also describe early uses of DLHub for scientific applications.

To mitigate the effects of high-velocity data expansion and to automate the organization of filesystems and data repositories, we have developed Skluma-a system that automatically processes a target filesystem or repository, extracts content-and context-based metadata, and organizes extracted metadata for subsequent use. Skluma is able to extract diverse metadata, including aggregate values derived from embedded structured data; named entities and latent topics buried within free-text documents; and content encoded in images. Skluma implements an overarching probabilistic pipeline to extract increasingly specific metadata from files. It applies machine learning methods to determine file types, dynamically prioritizes and then executes a suite of metadata extractors, and explores contextual metadata based on relationships among files. The derived metadata, represented in JSON, describes probabilistic knowledge of each file that may be subsequently used for discovery or organization. Skluma's architecture enables it to be deployed both locally and used as an on-demand, cloud-hosted service to create and execute dynamic extraction workflows on massive numbers of files. It is modular and extensible-allowing users to contribute their own specialized metadata extractors. Thus far we have tested Skluma on local filesystems, remote FTP-accessible servers, and publicly-accessible Globus endpoints. We have demonstrated its efficacy by applying it to a scientific environmental data repository of more than 500,000 files. We show that we can extract metadata from those files with modest cloud costs in a few hours.

We describe a cloud-based medical image reconstruction service designed to meet a real-time and daily demand to reconstruct thousands of images from proton cancer treatment facilities worldwide. Rapid reconstruction of a three-dimensional Proton Computed Tomography (pCT) image can require the transfer of 100 GB of data and use of approximately 120 GPU-enabled compute nodes. The nature of proton therapy means that demand for such a service is sporadic and comes from potentially hundreds of clients worldwide. We thus explore the use of a commercial cloud as a scalable and cost-efficient platform for pCT reconstruction. To address the high performance requirements of this application we leverage Amazon Web Services' GPU-enabled cluster resources that are provisioned with high performance networks between nodes. To support episodic demand, we develop an on-demand multi-user provisioning service that can dynamically provision and resize clusters based on image reconstruction requirements, priorities, and wait times. We compare the performance of our pCT reconstruction service running on commercial cloud resources with that of the same application on dedicated local high performance computing resources. We show that we can achieve scalable and on-demand reconstruction of large scale pCT images for simultaneous multi-client requests, processing images in less than 10 minutes for less than $10 per image.

Scientific research is data-centric, relying on the acquisition, management, movement, analysis, and sharing of data. Proficiently managing the end-to-end lifecycle of scientific data is non-trivial and comprises many time consuming and mundane tasks. While individual tasks are not prohibitive, when done repeatedly and frequently they represent a significant strain on researchers. We posit that a better approach is to automate these tasks through a Software Defined Cyberinfrastructure. We have developed R IPPLE to provide such capabilities by automating research data management activities via a programmable and event-based cyber-environment. Users specify high-level management policies, such as data movement and metadata extraction, using intuitive If-Trigger-Then-Action rules. These rules are then autonomously, and reliably, executed and managed by Ripple.

Within and across thousands of science labs, researchers and students struggle to manage data produced in experiments, simulations, and analyses. Largely manual research data lifecycle management processes mean that much time is wasted, research results are often irreproducible, and data sharing and reuse remain rare. In response, we propose a new approach to data lifecycle management in which researchers are empowered to define the actions to be performed at individual storage systems when data are created or modified: actions such as analysis, transformation, copying, and publication. We term this approach software-defined cyberinfrastructure because users can implement powerful data management policies by deploying rules to local storage systems, much as software-defined networking allows users to configure networks by deploying rules to switches.We argue that this approach can enable a new class of responsive distributed storage infrastructure that will accelerate research innovation by allowing any researcher to associate data workflows with data sources, whether local or remote, for such purposes as data ingest, characterization, indexing, and sharing. We report on early experiments with this approach in the context of experimental science, in which a simple if-trigger-then-action (IFTA) notation is used to define rules.

In this paper we propose DrAFTS - a methodology for implementing probabilistic guarantees of instance reliability in the Amazon Spot tier. Amazon offers "unreliable" virtual machine instances (ones that may be terminated at any time) at a potentially large discount relative to "reliable" On-demand and Reserved instances. Our method predicts the "bid values" that users can specify to provision Spot instances which ensure at least a fixed duration of execution with a given probability. We illustrate the method and test its validity using Spot pricing data post facto, both randomly and using real-world workload traces. We also test the efficacy of the method experimentally by using it to launch Spot instances and then observing the instance termination rate. Our results indicate that it is possible to obtain the same level of reliability from unreliable instances that the Amazon service level agreement guarantees for reliable instances with a greatly reduced cost.

Cloud providers offer a diverse set of instance types with varying resource capacities, designed to meet the needs of a broad range of user requirements. While this flexibility is a major benefit of the cloud computing model, it also creates challenges when selecting the most suitable instance type for a given application. Sub-optimal instance selection can result in poor performance and/or increased cost, with significant impacts when applications are executed repeatedly. Yet selecting an optimal instance type is challenging, as each instance type can be configured differently, application performance is dependent on input data and configuration, and instance types and applications are frequently updated. We present a service that supports automatic profiling of application performance on different instance types to create rich application profiles that can be used for comparison, provisioning, and scheduling. This service can dynamically provision cloud instances, automatically deploy and contextualize applications, transfer input datasets, monitor execution performance, and create a composite profile with fine grained resource usage information. We use real usage data from four production genomics gateways and estimate the use of profiles in autonomic provisioning systems can decrease execution time by up to 15.7% and cost by up to 86.6%.

Cloud computing provides an efficient model to host and scale scientific applications. While cloud-based approaches can reduce costs as users pay only for the resources used, it is often challenging to scale execution both efficiently and cost-effectively. We describe here a cost-aware elastic cloud provisioner designed to elastically provision cloud infrastructure to execute analyses cost-effectively. The provisioner considers real-time spot instance prices across availability zones, leverages application profiles to optimize instance type selection, over-provisions resources to alleviate bottlenecks caused by oversubscribed instance types, and is capable of reverting to on-demand instances when spot prices exceed thresholds. We evaluate the usage of our cost-aware provisioner using four production scientific gateways and show that it can produce cost savings of up to 97.2% when compared to naive provisioning approaches.

Cloud computing is often suggested as a low-cost and scalable model for executing and scaling scientific analyses. However, while the benefits of cloud computing are frequently touted, there are inherent technical challenges associated with scaling execution efficiently and cost-effectively. We describe here a cost-aware elastic provisioner designed to dynamically and cost-effectively provision cloud infrastructure based on the requirements of user-submitted scientific workflows. Our provisioner is used in the Globus Galaxies platform -- a Software-as-a-Service provider of scientific analysis capabilities using commercial cloud infrastructure. Using workloads from production usage of this platform we investigate the performance of our provisioner in terms of cost, spot instance termination rate, and execution time. We demonstrate cost savings across six production gateways of up to 95% and 12% improvement in total execution time when compared to a worst case scenario using a single instance type in a single availability zone.

Summary The use of public cloud computers to host sophisticated scientific data and software is transforming scientific practice by enabling broad access to capabilities previously available only to the few. The primary obstacle to more widespread use of public clouds to host scientific software (‘cloud‐based science gateways’) has thus far been the considerable gap between the specialized needs of science applications and the capabilities provided by cloud infrastructures. We describe here a domain‐independent, cloud‐based science gateway platform, the Globus Galaxies platform, which overcomes this gap by providing a set of hosted services that directly address the needs of science gateway developers. The design and implementation of this platform leverages our several years of experience with Globus Genomics, a cloud‐based science gateway that has served more than 200 genomics researchers across 30 institutions. Building on that foundation, we have implemented a platform that leverages the popular Galaxy system for application hosting and workflow execution; Globus services for data transfer, user and group management, and authentication; and a cost‐aware elastic provisioning model specialized for public cloud resources. We describe here the capabilities and architecture of this platform, present six scientific domains in which we have successfully applied it, report on user experiences, and analyze the economics of our deployments. Published 2015. This article is a U.S. Government work and is in the public domain in the USA.

Commercial cloud providers are increasingly offering high performance and GPU-enabled resources capable of facilitating e-Science applications. However, the limitations of a public cloud's internal network performance are well documented and can lead to the decision to use dedicated infrastructure over cloud resources for scientific applications. This paper explores the potential for improvement in the performance of e-Science applications on public clouds through the examination of the network in more detail. We introduce health indicators and evaluate various tomographic techniques for their ability to infer information regarding the network connection between instances. We also propose and formulate a set of health markers and health metrics to efficiently assess the network over time in order to make informed deployment decisions. Finally, we evaluate our work through a real-world medical image reconstruction application.

Volunteer computing provides an alternative computing paradigm for establishing the resources required to support large scale scientific computing. The model is particularly well suited for projects that have high popularity and little available computing infrastructure. The premise of volunteer computing platforms is the contribution of computing resources by individuals for little to no gain. It is therefore difficult to attract and retain contributors to projects. The Social Cloud for Volunteer Computing aims to exploit social engineering principles and the ubiquity of social networks to increase the outreach of volunteer computing, by providing an integrated volunteer computing application and creating gamification algorithms based on social principles to encourage contribution. In this paper we present the development of a production SoCVC, detailing the architecture, implementation and performance of the SoCVC Facebook application and show that the approach proposed could have a high impact on volunteer computing projects.