AI for Science · LLM Agents · Scientific Workflow Orchestration

Donghyun Lee

AI-for-Science researcher and ML engineer building LLM agents, retrieval-augmented scientific workflows, and practical AI systems for materials, chemistry, and energy.

Research Associate, IMMS · Ewha Womans University MCS, UIUC · BS MSE, UIUC MIND · ChemRAG · AI4Science

Profile

Research systems that turn scientific questions into executable workflows.

My current work centers on LLM-based multi-agent systems, retrieval-augmented scientific workflows, AI co-scientists, and simulation-centered research automation. I am especially interested in how language models can coordinate scientific reasoning, tool use, evidence retrieval, debate, validation, and experiment planning in materials and chemistry-oriented research.

AI4Science LLM agents, RAG, workflow orchestration, materials discovery
Research Outputs ECML-PKDD 2026 Demo · PSE ASIA 2026 Regular Oral
ML Engineering Computer vision, thermal/RGB imagery, geospatial AI, deployment environments
Education MCS, UIUC · BS Materials Science & Engineering, UIUC

Research

Current Research Focus

Primary work

MIND: AI Co-Scientist for Material Research

Equal-contribution author and core AI-side contributor to a multi-agent AI co-scientist system for materials inference and discovery. Led direct implementation most substantially in Phase 1: Pre-Experimental Design.

arXiv:2604.13699

Research axis

ChemRAG

Knowledge-graph-augmented retrieval for chemistry and process-engineering reports, with attention to evidence grounding, TEA/LCA context, domain document handling, and raw retrieval provenance.

Methods

Scientific Agent Architecture

Prompt pipelines, multi-agent discussion, tool-use orchestration, retrieval reliability, structured reasoning, evaluation framing, and research artifact generation.

Outputs

Public Research Signals

MIND: AI Co-Scientist for Material Research

Equal-contribution paper on an LLM-driven multi-agent system for closed-loop materials research, spanning hypothesis formation, simulation planning, debate, expert voting, and validation-oriented workflow design.

Read the arXiv paper

Knowledge Graph-Based RAG for TEA and LCA of Chemical Processes

ChemRAG presentation record for a knowledge-graph-augmented RAG system supporting techno-economic and life-cycle assessment of chemical processes. Listed author; co-first/equal-contribution role within the ChemRAG workstream.

AI-Based Intelligent Management for Overseas Solar Power Plants

Project-associated contribution as a core ML engineer at Thingspire, connecting drone inspection data, RGB/thermal computer vision, and solar plant operation and maintenance workflows.

Experience

Research and Engineering Path

Research Associate · IMMS, Ewha Womans University

Agentic AI systems for simulation-centered scientific research automation, with direct work on MIND and ChemRAG, scientific workflow design, prompt architecture, retrieval, reasoning, raw evidence inspection, and manuscript/presentation artifacts.

ML Engineer · Thingspire Inc.

Applied AI and computer vision across solar farm inspection, RGB and thermal imagery, geospatial AI, data collection, model development, GPU environments, Docker, and deployment-oriented system preparation.

Undergraduate Research Assistant · UIUC Energy Transport Research Lab

MATLAB-based image processing and threshold segmentation for experimental thermal and interfacial transport analysis.

Education

Academic Background

University of Illinois Urbana-Champaign

Master of Computer Science, Data Science emphasis · 2023

BS Materials Science and Engineering · CS and CSE minors · 2022

Korea National Open University

LL.B. candidate · Interests in intellectual property, AI governance, and data protection.

Selected Projects

Systems, Models, and Research Artifacts

MIND

AI co-scientist system for materials research, accepted to ECML-PKDD 2026 Demonstration Track.

Paper

Solar Plant Inspection AI

Computer-vision workflows for RGB and thermal drone imagery, panel-level inspection, and O&M support.

Impact

S&P 500 and macroeconomic indicator analysis with regression, Random Forest, SVM, and LSTM models.

GitHub

Chopstick 101

Computer-vision assessment of chopstick technique using OpenCV, MediaPipe, TensorFlow, and LSTM.

GitHub

Extractive Article Summarizer

NLP summarization project using tokenization, stopword filtering, and extractive scoring.

GitHub

Industrial Rooftop PV Estimation

Geospatial computer vision prototype for rooftop solar panel detection and capacity estimation.

How I Work

From research idea to runnable AI system.

I work best at the boundary where a scientific question has to become a real pipeline: defining the research workflow, choosing the retrieval and agent structure, building the prototype, inspecting failure modes, and turning the result into a paper, demo, or deployable artifact.

  • Convert natural-language scientific problems into structured workflow steps.
  • Design retrieval and evidence payloads that can be inspected before final answers.
  • Bridge academic prototypes with deployment-aware ML engineering constraints.
  • Communicate across AI, materials science, chemistry, energy, and governance contexts.

Skills

Technical Stack

AI and ML

LLMs, RAG, multi-agent systems, prompt engineering, PyTorch, TensorFlow, Scikit-learn, OpenCV, MediaPipe, YOLO-family models, segmentation workflows.

Systems

Python, C/C++, Java, SQL, MATLAB, JavaScript, Linux, Docker, CUDA environments, FastAPI, Git/GitHub, AWS.

Domains

AI for Science, materials discovery, scientific workflow automation, renewable-energy AI, geospatial computer vision, AI governance.

Contact

Research, collaboration, and applied AI conversations.