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.

Modern research computing cyberinfrastructure, such as ACCESS-CI and NAIRR Pilot, offers GPU resources across geographically distributed clusters to accommodate the increasing needs of scientific deep learning (DL) workloads. Even for high-performance computing (HPC) experts, configuring environments and managing DL workloads across supercomputers remain significant barriers. To address these obstacles, we present Diamond, an open-source platform to simplify and streamline the DL lifecycle on HPC. Diamond provides an intuitive graphical interface that abstracts system-level complexity, enabling users to develop, debug, and deploy DL models with minimal overhead. We identify several challenges in building such a platform, including portability, security, and usability, and propose effective architectural solutions to each. Notably, Diamond enables users to share and reuse DL workload environments across systems and collaborators, reducing redundant setup efforts. Experimental results demonstrate that Diamond reduces the time to first successful deployment by an average of 68%, compared to manual configuration with command lines. The Diamond service is available at https://diamondhpc.ai.

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.

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.

Serverless computing presents an attractive model for general distributed computing as it focuses on abstracting the infrastructure required to execute an application. This workshop investigates the intersection between high performance computing and serverless computing, looking both at the high performance and distributed systems used to deliver serverless platforms and also at the use of serverless models for high performance and distributed systems.

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.

The Vera C. Rubin Observatory Legacy Survey of Space and Time (LSST) will soon carry out an unprecedented wide, fast, and deep survey of the sky in multiple optical bands. The data from LSST will open up a new discovery space in astronomy and cosmology, simultaneously providing clues toward addressing burning issues of the day, such as the origin of dark energy and and the nature of dark matter, while at the same time yielding data that will, in turn, pose fresh new questions. To prepare for the imminent arrival of this remarkable data set, it is crucial that the associated scientific communities be able to develop the software needed to analyze it. Computational power now available allows us to generate synthetic data sets that can be used as a realistic training ground for such an effort. This effort raises its own challenges—the need to generate very large simulations of the night sky, scaling up simulation campaigns to large numbers of compute nodes across multiple computing centers with different architectures, and optimizing the complex workload around memory requirements and widely varying wall clock times. We describe here a large-scale workflow that melds together Python code to steer the workflow, Parsl to manage the large-scale distributed execution of workflow components, and containers to carry out the image simulation campaign across multiple sites. Taking advantage of these tools, we developed an extreme-scale computational framework and used it to simulate five years of observations for 300 square degrees of sky area. We describe our experiences and lessons learned in developing this workflow capability, and highlight how the scalability and portability of our approach enabled us to efficiently execute it on up to 4000 compute nodes on two supercomputers.

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.

Python has become a widely used programming language for research, not only for small one-off analyses, but also for complex application pipelines running at supercomputer-scale. Modern parallel programming frameworks for Python present users with a more granular unit of management than traditional Unix processes and batch submissions: the Python function. We review the challenges involved in running native Python functions at scale, and present techniques for dynamically determining a minimal set of dependencies and for assembling a lightweight function monitor (LFM) that captures the software environment and manages resources at the granularity of single functions. We evaluate these techniques in a range of environments, from campus cluster to supercomputer, and show that our advanced dependency management planning and dynamic resource management methods provide superior performance and utilization relative to coarser-grained management approaches, achieving several-fold decrease in execution time for several large Python applications.

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.

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.

The increasing collection and use of sensitive datasets in science, coupled with the need for inter-institutional collaboration, poses new challenges for infrastructure and administrative models. While enclaves, such as CLOUD KOTTA, provide for the secure management and analysis of data, they do not yet support the administrative models needed by today's researcher practices. Current approaches often rely on a single data administrator to be responsible for the research activities of multiple analysts. However, this approach is not scalable and is prone to errors. To address these challenges we introduce two new abstractions in CLOUD KOTTA: 'safe collections' and 'stewardship'. Safe-collections define a novel abstraction that refines the scope of a data-store and the policies tied to it. Stewards are a new class of privileged user who own and manage safe-collections. By introducing these abstractions, our aim is to relieve the tension between limiting access to, and promoting research on, sensitive data.

Resource selection and task placement for distributed execution poses conceptual and implementation difficulties. Although resource selection and task placement are at the core of many tools and workflow systems, the methods are ad hoc rather than being based on models. Consequently, partial and non-interoperable implementations proliferate. We address both the conceptual and implementation difficulties by experimentally characterizing diverse modalities of resource selection and task placement. We compare the architectures and capabilities of two systems: the AIMES middleware and Swift workflow scripting language and runtime. We integrate these systems to enable the distributed execution of Swift workflows on Pilot-Jobs managed by the AIMES middleware. Our experiments characterize and compare alternative execution strategies by measuring the time to completion of heterogeneous uncoupled workloads executed at diverse scale and on multiple resources. We measure the adverse effects of pilot fragmentation and early binding of tasks to resources and the benefits of backfill scheduling across pilots on multiple resources. We then use this insight to execute a multi-stage workflow across five production-grade resources. We discuss the importance and implications for other tools and workflow systems

Distributed communities of researchers rely increasingly on valuable, proprietary, or sensitive datasets. Given the growth of such data, especially in fields new to data-driven research like the social sciences and humanities, coupled with what are often strict and complex data-use agreements, many research communities now require methods that allow secure, scalable and cost-effective storage and analysis. Here we present Cloud Kotta: a cloud-based data management and analytics framework. Cloud Kotta delivers an end-to-end solution for coordinating secure access to large datasets, and an execution model that provides both automated infrastructure scaling and support for executing analytics near to the data. Cloud Kotta implements a fine-grained security model ensuring that only authorized users may access, analyze, and download protected data. It also implements automated methods for acquiring and configuring low-cost storage and compute resources as they are needed. We present the architecture and implementation of Cloud Kotta and demonstrate the advantages it provides in terms of increased performance and flexibility. We show that Cloud Kotta's elastic provisioning model can reduce costs by up to 16x when compared with statically provisioned models.

Data-driven research is increasingly ubiquitous and data itself is a defining asset for researchers, particularly in the computational social sciences and humanities. Entire careers and research communities are built around valuable, proprietary or sensitive datasets. However, many existing computation resources fail to support secure and cost-effective storage of data while also enabling secure and flexible analysis of the data. To address these needs we present CLOUD KOTTA, a cloud-based architecture for the secure management and analysis of social science data. CLOUD KOTTA leverages reliable, secure, and scalable cloud resources to deliver capabilities to users, and removes the need for users to manage complicated infrastructure. CLOUD KOTTA implements automated, cost-aware models for efficiently provisioning tiered storage and automatically scaled compute resources. CLOUD KOTTA has been used in production for several months and currently manages approximately 10TB of data and has been used to process more than 5TB of data with over 75,000 CPU hours. It has been used for a broad variety of text analysis workflows, matrix factorization, and various machine learning algorithms, and more broadly, it supports fast, secure and cost-effective research.