AI Agent Systems for Molecular & Materials Design
The Ock Research Group at the University of Nebraska–Lincoln builds AI agent systems that autonomously explore, design, and optimize molecules and materials. By integrating large language models, multimodal learning, and agent design, we aim to establish a new paradigm where AI acts as an intelligent partner in scientific discovery — from hypothesis generation to experimental design and result interpretation.
Highlights
Our Research
The Ock Research Group develops agent-based AI systems for autonomous materials and molecular design. Rather than improving individual models in isolation, we focus on integrating reasoning, search, and decision-making into unified agent frameworks applicable across chemistry and materials problems.
Our core research directions:
- Cognitive Mechanisms of Agents for Chemical Reasoning
- Multimodal Foundation Models for Experiment–Computation Integration
- Nano-Scale Self-Assembly Modeling
Our Publications
Discover our latest work on LLM agents, multimodal foundation models, and nanoscale structure–property modeling for materials discovery.
Our Team
We are a team of enthusiastic researchers pushing the frontier of AI for molecular and materials design and discovery. We cultivate an inclusive research environment and value diversity as a key driver of innovation.