Generative AI poses both opportunities and risks for solving inverse design problems in the sciences. Generative tools provide the ability to expand and refine a search space autonomously, but do so at the cost of exploring low-quality regions until sufficiently fine tuned. Here, we propose a queue prioritization algorithm that combines generative modeling and active learning in the context of a distributed workflow for exploring complex design spaces. We find that incorporating an active learning model to prioritize top design candidates can prevent a generative AI workflow from expending resources on nonsensical candidates and halt potential generative model decay. For an existing generative AI workflow for discovering novel molecular structure candidates for carbon capture, our active learning approach significantly increases the number of high-quality candidates identified by the generative model. We find that, out of 1000 novel candidates, our workflow without active learning can generate an average of 281 high-performing candidates, while our proposed prioritization with active learning can generate an average 604 high-performing candidates.

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.

Cross-silo federated learning offers a promising solution to collaboratively train robust and generalized AI models without compromising the privacy of local datasets, e.g., healthcare, financial, as well as scientific projects that lack a centralized data facility. Nonetheless, because of the disparity of computing resources among different clients (i.e., device heterogeneity), synchronous federated learning algorithms suffer from degraded efficiency when waiting for straggler clients. Similarly, asynchronous federated learning algorithms experience degradation in the convergence rate and final model accuracy on non-identically and independently distributed (non-IID) heterogeneous datasets due to stale local models and client drift. To address these limitations in cross-silo federated learning with heterogeneous clients and data, we propose FedCompass, an innovative semi-asynchronous federated learning algorithm with a computing power-aware scheduler on the server side, which adaptively assigns varying amounts of training tasks to different clients using the knowledge of the computing power of individual clients. FedCompass ensures that multiple locally trained models from clients are received almost simultaneously as a group for aggregation, effectively reducing the staleness of local models. At the same time, the overall training process remains asynchronous, eliminating prolonged waiting periods from straggler clients. Using diverse non-IID heterogeneous distributed datasets, we demonstrate that FedCompass achieves faster convergence and higher accuracy than other asynchronous algorithms while remaining more efficient than synchronous algorithms when performing federated learning on heterogeneous clients. The source code for FedCompass is available at https://github.com/APPFL/FedCompass.

Since language models (LMs) now outperform average humans on many challenging tasks, it is becoming increasingly difficult to develop challenging, high-quality, and realistic evaluations. We address this by examining LM capabilities to generate code for solving real scientific research problems. Incorporating input from scientists and AI researchers in 16 diverse natural science sub-fields, including mathematics, physics, chemistry, biology, and materials science, we create a scientist-curated coding benchmark, SciCode. The problems naturally factorize into multiple subproblems, each involving knowledge recall, reasoning, and code synthesis. In total, SciCode contains 338 subproblems decomposed from 80 challenging main problems, and it offers optional descriptions specifying useful scientific background information and scientist-annotated gold-standard solutions and test cases for evaluation. OpenAI o1-preview, the best-performing model among those tested, can solve only 7.7\% of the problems in the most realistic setting. We believe that SciCode demonstrates both contemporary LMs' progress towards realizing helpful scientific assistants and sheds light on the building and evaluation of scientific AI in the future.

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

Denoising of time domain data is a crucial task for many applications such as communication, translation, virtual assistants etc. For this task, a combination of a recurrent neural net (RNNs) with a Denoising Auto-Encoder (DAEs) has shown promising results. However, this combined model is challenged when operating with low signal-to-noise ratio (SNR) data embedded in non-Gaussian and non-stationary noise. To address this issue, we design a novel model, referred to as `Enhanced Deep Recurrent Denoising Auto-Encoder' (EDR-DAE), that incorporates a signal amplifier layer, and applies curriculum learning by first denoising high SNR signals, before gradually decreasing the SNR until the signals become noise dominated. We showcase the performance of EDR-DAE using time-series data that describes gravitational waves embedded in very noisy backgrounds. In addition, we show that EDRDAE can accurately denoise signals whose topology is significantly more complex than those used for training, demonstrating that our model generalizes to new classes of gravitational waves that are beyond the scope of established denoising algorithms.

We present a novel computational framework that connects Blue Waters, the NSF-supported, leadership-class supercomputer operated by NCSA, to the Laser Interferometer Gravitational-Wave Observatory (LIGO) Data Grid via Open Science Grid technology. To enable this computational infrastructure, we configured, for the first time, a LIGO Data Grid Tier-1 Center that can submit heterogeneous LIGO workflows using Open Science Grid facilities. In order to enable a seamless connection between the LIGO Data Grid and Blue Waters via Open Science Grid, we utilize Shifter to containerize LIGO's workflow software. This work represents the first time Open Science Grid, Shifter, and Blue Waters are unified to tackle a scientific problem and, in particular, it is the first time a framework of this nature is used in the context of large scale gravitational wave data analysis. This new framework has been used in the last several weeks of LIGO's second discovery campaign to run the most computationally demanding gravitational wave search workflows on Blue Waters, and accelerate discovery in the emergent field of gravitational wave astrophysics. We discuss the implications of this novel framework for a wider ecosystem of Higher Performance Computing users.