Multi-Agent Orchestration for High-Throughput Materials Screening on a Leadership-Class System

The integration of Artificial Intelligence (AI) with High-Performance Computing (HPC) is transforming scientific workflows from human-directed pipelines into adaptive systems capable of autonomous decision-making. Large language models (LLMs) play a critical role in autonomous workflows; however, deploying LLM-based agents at scale remains a significant challenge. Single-agent architectures and sequential tool calls often become serialization bottlenecks when executing large-scale simulation campaigns, failing to utilize the massive parallelism of exascale resources. To address this, we present a scalable, hierarchical multi-agent framework for orchestrating high-throughput screening campaigns. Our planner-executor architecture employs a central planning agent to dynamically partition workloads and assign subtasks to a swarm of parallel executor agents. All executor agents interface with a shared Model Context Protocol (MCP) server that orchestrates tasks via the Parsl workflow engine. To demonstrate this framework, we employed the open-weight gpt-oss-120b model to orchestrate a high-throughput screening of the Computation-Ready Experimental (CoRE) Metal-Organic Framework (MOF) database for atmospheric water harvesting. The results demonstrate that the proposed agentic framework enables efficient and scalable execution on the Aurora supercomputer, with low orchestration overhead and high task completion rates. This work establishes a flexible paradigm for LLM-driven scientific automation on HPC systems, with broad applicability to materials discovery and beyond.

Gravitational-wave parameter estimation with autoregressive neural network flows

We introduce the use of autoregressive normalizing flows for rapid likelihood-free inference of binary black hole system parameters from gravitational-wave data with deep neural networks. A normalizing flow is an invertible mapping on a sample space that can be used to induce a transformation from a simple probability distribution to a more complex one: if the simple distribution can be rapidly sampled and its density evaluated, then so can the complex distribution. Our first application to gravitational waves uses an autoregressive flow, conditioned on detector strain data, to map a multivariate standard normal distribution into the posterior distribution over system parameters. We train the model on artificial strain data consisting of IMRPhenomPv2 waveforms drawn from a five-parameter $(m_1, m_2, \phi_0, t_c, d_L)$ prior and stationary Gaussian noise realizations with a fixed power spectral density. This gives performance comparable to current best deep-learning approaches to gravitational-wave parameter estimation. We then build a more powerful latent variable model by incorporating autoregressive flows within the variational autoencoder framework. This model has performance comparable to Markov chain Monte Carlo and, in particular, successfully models the multimodal $\phi_0$ posterior. Finally, we train the autoregressive latent variable model on an expanded parameter space, including also aligned spins $(\chi_{1z}, \chi_{2z})$ and binary inclination $\theta_{JN}$, and show that all parameters and degeneracies are well-recovered. In all cases, sampling is extremely fast, requiring less than two seconds to draw $10^4$ posterior samples.