projects

Open-source software and research projects.

The projects below highlight selected open-source software and research efforts. For additional repositories and contributions, see my GitHub profile.

work

ChemGraph

An agentic AI framework for computational chemistry workflows.

ChemGraph Leaderboard

An interactive benchmark of single- and multi-agent AI for computational chemistry.

PACMOF2

Machine-learning models for predicting partial atomic charges in porous materials.

MOFA

Generative MOF design and screening at leadership-class scale.

MOFGA

Genetic-algorithm software for optimizing metal–organic frameworks for carbon capture.