Projects

Autonomous AI agents for enzyme discovery and design

Research with Arvind Ramanathan at Argonne National Laboratory, developing agents for enzyme discovery and structural modeling of enzyme–substrate compatibility.

September 2025–present

EnzymeAI

A web application for protein and enzyme analysis, including sequence properties, structure prediction, and catalytic geometry.

Generative models for carbon capture

A molecular diffusion framework for designing metal-organic frameworks, combining generation, high-throughput screening, and molecular dynamics.

Site-specific chemical similarity

Exploring chemical similarity at individual sites in crystalline materials to support the search for new compounds.

Accelerated discovery of i-MAX phases

Using high-throughput density functional theory and machine learning to search for thermodynamically stable in-plane ordered MAX phases.

Polymer coarse-graining

Transferable top-down coarse-grained molecular dynamics parameterization for linear polymers (PSED).

Gasoline oxidation & octane numbers

Studying relationships between research octane numbers of gasoline surrogates and their high-temperature oxidation characteristics.

From spinel to perovskite

Transfer learning across crystal structures for formation-energy prediction.