ORNL · AAIMS Group · 2026

Emily J. Herron

Postdoctoral Research Associate  ·  Analytics & AI Methods at Scale  ·  Oak Ridge National Laboratory

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About

Emily is a Postdoctoral Research Associate in the Analytics & AI Methods at Scale (AAIMS) group at Oak Ridge National Laboratory, working at the intersection of agentic AI, LLM safety, and exascale high-performance computing for science.

Her current research designs and hardens agentic AI systems for DOE national-laboratory scientific workflows — from architecting safety-mediation frameworks like VISTAGuard, to building multi-agent LLM pipelines for real-time experimental analysis at the Center for Nanophase Materials Sciences, to scaling evolutionary architecture search for hybrid Transformer–Mamba–MoE language models across 16,384 GPUs on the Frontier exascale supercomputer.

She holds a Ph.D. in Data Science & Engineering from the University of Tennessee, where her thesis advanced differentiable neural architecture search. She serves as Secretary on the 2026 Executive Board of the Oak Ridge Postdoctoral Association.

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Research Focus

Agentic AI Safety for Science

Unified security and safety-alignment mediation for tool-using LLM agents operating across HPC, instruments, and federated scientific infrastructure.

Foundation Models for Science

Trustworthiness evaluation, hypothesis-generation reasoning models, and domain-specialized LLMs for materials science and astrophysics.

Neural Architecture Search

Large-scale evolutionary and differentiable NAS for efficient hybrid Transformer–Mamba–MoE architectures at exascale.

HPC & Distributed Training

Pipeline and hybrid parallelism for multi-billion-parameter models on AMD ROCm (Frontier MI250X) and NVIDIA CUDA platforms.

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Selected Projects

VISTAGuard

In Development

A unified security and safety-alignment mediation framework for agentic AI in DOE scientific workflows. Capability-aware safety gates span prompt, tool, RAG/memory, code, HPC, instrument, and federation boundaries, with interpreter-level trust-tag propagation and a quarantined-LLM architecture for structurally isolated handling of untrusted content. Paired with SciAgentBench, a companion red-teaming evaluation pipeline.

VISTA

DOE Genesis Mission

An agentic AI framework for molten-salt thermophysical-property analysis built with a PydanticAI agent loop (planning, memory, tool-use), a FastMCP server fleet, retrieval-augmented reasoning over a curated ChromaDB corpus, and a Next.js frontend with human-in-the-loop credential elicitation for SLURM job submission.

CHUNKS

CNMS

A multi-agent LLM pipeline for real-time spectroscopic data analysis at ORNL's Center for Nanophase Materials Sciences. Eight LLM-backed agents distributed across Engineering, Analysis, and Knowledge MCP servers, backed by a 100K+ publication RAG corpus, YAML material knowledge bases, and a live-experiment integration dashboard.

HARMONY

Frontier · 16,384 GPUs

A distributed evolutionary architecture-search framework for efficient hybrid Transformer–Mamba–Mixture-of-Experts language models, scaling to 16,384 GPUs on the Frontier exascale supercomputer.

SciTrust

Trustworthy AI

A trustworthiness-evaluation framework for scientific foundation models, with reusable benchmarks across truthfulness, adversarial robustness, safety, and ethics dimensions.

HERMES

with AllenAI

Supervised fine-tuning and Group Relative Policy Optimization (GRPO) applied to reasoning LLMs for materials-science hypothesis generation. Includes a chain-of-thought dataset of 100K+ documents and bespoke reward functions and evaluation pipelines.

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Publications

Peer-Reviewed
2026
HARMONY: Large-Scale Architecture Search for Efficient Hybrid Language Models
E. Herron, S. Dash, F. Wang
ISC High Performance 2026
2026
From Rules to Reasoning: A Survey of Large Language Model-Based Approaches to Scientific Hypothesis and Idea Generation
E. Herron, V. Lama, S. Bouknight, T. Ghosal
ACM Computing Surveys
2025
T. de Haan, E. Herron, et al.
Workshop on Machine Learning for Astrophysics, ICML 2025
arXiv:2505.17592 4 citations
2025
J. Yin, E. Herron, et al.
Journal of Supercomputing, vol. 81
DOI 21 citations
2024
SciTrust: Evaluating the Trustworthiness of Large Language Models for Science
E. Herron, J. Yin, F. Wang
AI4S: 5th Workshop on AI/ML for Scientific Applications, SC24
6 citations
2024
Exploring Scientific Hypothesis Generation with Mamba
M. Chai, E. Herron, E. Cervantes, T. Ghosal  (equal contribution)
1st Workshop on NLP for Science (NLP4Science), ACL 2024 · pp. 197–207
14 citations
2022
ICDARTS: Improving the Stability of Cyclic DARTS
E. J. Herron, S. R. Young, D. Rose
21st IEEE International Conference on Machine Learning and Applications (ICMLA), Nassau, Bahamas
2 citations
2020
Ensembles of Networks Produced from Neural Architecture Search
E. J. Herron, S. R. Young, T. E. Potok
International Conference on High Performance Computing, Springer · pp. 223–234
28 citations
Preprints & Under Review
2025
Recipes for Distributed Training of Mixture of Experts Models
S. Dash, E. Herron, F. Wang
Submitted to AI4S: 6th Workshop on AI/ML for Scientific Applications
2025
Evaluation Methods in LLM-Based Scientific Hypothesis Generation: Current Methods, Gaps, and Next-Generation Design Principles
J. Huang, E. Herron, I. Ciucă, T. Ghosal
Preprint
2025
Roasting SMOREs: Training Mixture of Experts Foundation Models for Science on a Large-Scale Supercomputer
S. Dash, Y. Yang, E. Herron, M. Zhang
Preprint
2023
E. Herron, D. Rose, S. Young
arXiv:2309.00664
2021
J. Duncan, F. Fallas, C. Gropp, E. Herron, et al.
arXiv:2102.11917
DOI 1 citation
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Experience

Jan 2024
– Present
Oak Ridge National Laboratory
Postdoctoral Research Associate · Analytics & AI Methods at Scale
  • Lead developer on VISTA, an agentic AI framework for molten-salt thermophysical-property analysis under the DOE Genesis Mission.
  • Designing VISTAGuard, a unified security and safety-alignment mediation framework for agentic scientific AI, and SciAgentBench, its red-teaming evaluation companion.
  • Architected HARMONY, scaling evolutionary NAS for hybrid Transformer–Mamba–MoE models to 16,384 GPUs on Frontier.
  • Built CHUNKS, a multi-agent LLM pipeline for real-time spectroscopic analysis at CNMS.
  • Applied SFT and GRPO post-training to reasoning LLMs for materials-science hypothesis generation, in collaboration with AllenAI.
  • Engineered hybrid parallelism (FSDP + DDP, pipeline parallel) for 4B+ parameter models on AMD ROCm and NVIDIA CUDA.
Aug 2018
– Dec 2023
Oak Ridge National Laboratory
Graduate Research Assistant · Learning Systems / CDA Group
  • Developed stability and performance improvements to the CDARTS NAS algorithm.
  • Implemented selection algorithms for ORNL's MENNDL NAS software on the Titan and Summit supercomputers.
  • Collaborated on the NIEHS document-mining pipeline including in-PDF text detection via NAS.
May 2017
– Jul 2017
Univ. of Chicago & Illinois Institute of Technology
Undergraduate Researcher · Big Data X REU
  • Built modules for image-metadata extraction and contextual file-relationship prediction in large scientific repositories.
  • 3rd Place, ACM Student Poster Competition, SC '17.
May 2016
– May 2018
Mercer Engineering Research Center
Intern
  • Applied ML methods to aircraft flight-regime classification.
  • Built AR-based remote collaboration and video-streaming for Microsoft HoloLens.
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Education

2018
– 2023
University of Tennessee, Knoxville
Ph.D., Data Science & Engineering · Bredesen Center

Thesis: Generalized Differentiable Neural Architecture Search with Scaling and Stability Improvements  ·  Advisor: Dr. Steven R. Young  ·  GPA: 3.95 / 4.00

2014
– 2018
Mercer University
B.S., Computational Science · Summa Cum Laude

GPA: 3.94 / 4.00  ·  Outstanding Student in Computational Science (2016–2018)

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Selected Talks & Presentations

  • Functional Agents for Functional Materials
    ORPA Research Symposium 2026 — Invited Talk
  • Towards Secure and Trustworthy Agentic AI Systems for Scientific Discovery
    ORNL Collaboration Catalyst — Future of Computing 2026 — Poster
  • Agentic AI Systems in Scientific Workflows
    CNMS Postdoc Research Symposium 2026 — Invited Talk
  • HARMONY: Evolutionary Design of Efficient Hybrid Transformer–Mamba–MoE Language Models
    ORPA Research Symposium 2025 — Talk
  • AstroBench: Probing Large Language Models with the Challenges of Astrophysics
    ORNL AI4Science Workshop 2025 — Poster
  • Functional Agents for Functional Materials
    ORNL AI4Science Workshop 2025 · ORNL AI Expo 2025 — Posters
  • SciTrust: Evaluating the Trustworthiness of Large Language Models for Science
    SC24 AI4Science Workshop · Monterey Data Conference 2024 · ORPA National Postdocs Appreciation Week 2024
  • Generalized Differentiable Neural Architecture Search with Performance and Stability Improvements for Scientific Applications
    SOS26, Cocoa Beach, FL — Poster
  • Ensembles of Neural Networks Produced from Neural Architecture Search
    Women in HPC Workshop, SC20 · International Conference on High Performance Computing 2020
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Technical Skills

Agentic AI & LLM Systems
Model Context Protocol FastMCP PydanticAI Multi-Agent Orchestration Tool Use RAG ChromaDB Agent Safety & Red-Teaming Reward Modeling GRPO Post-Training
ML & DL Frameworks
PyTorch Hugging Face Transformers vLLM LangChain Pydantic Scikit-learn
HPC & Distributed Computing
SLURM MPI DeepSpeed DDP FSDP Pipeline Parallelism CUDA ROCm Frontier (MI250X) Summit · Titan
Languages & Tooling
Python C / C++ Bash Git Docker Weights & Biases Next.js VS Code · Jupyter
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Service & Recognition

Reviewing

  • AAAI 2026 — Main Track Reviewer
  • EMNLP 2024 — Demo Track Reviewer
  • ICML 2022 — Reviewer (Top 10%)

Teaching & Mentoring

  • Guest Lecturer, DSE 697 Generative AI (Trustworthy AI), Univ. of Tennessee 2025
  • Assistant Instructor, ORNL AI Summer Institute Tutorial 2024
  • Mentor, ORNL PCIP Undergraduate Summer Internship Program 2024–25
  • Peer Mentor, Bredesen Center Peer Mentoring Program 2022–23

Affiliations & Leadership

  • Secretary, 2026 Executive Board, Oak Ridge Postdoctoral Association 2025–
  • Member, IEEE 2022–
  • Member, ACM 2017–

Awards & Honors

  • Argonne Training Program on Extreme-Scale Computing — Accepted Scholar 2025
  • OLCF Director's Discretion Project — 20,000 Summit Hours 2022–23
  • Bredesen Center Data Science & Engineering Fellowship 2018
  • ACM Student Poster Competition Semifinalist, SC '17 2017
  • Outstanding Student in Computational Science, Mercer Univ. 2016–18

Outreach

  • Ijams River Rescue, Oak Ridge 2026
  • Hour of Code Volunteer, Little River Montessori School 2025
  • ORNL Traveling Science Fair Volunteer 2024–25
  • Introduce Your Daughter to AI, ORNL 2018–19