Selected projects

ZeoNet

Using convolutional neural networks on volumetric data to predict adsorption properties in nanoporous materials. Published in Journal of Materials Chemisty A. Main contributions come from Yachan Liu and Gustavo Perez. I contributed to the earlier stages of this project, developing the pipelines and learning framework and finding that simple geometric descriptors cannot reliably predict adsorption properties.

Check out the paper!

Molecular dynamics

Molecular dynamics simulations of protein-ligand binding, biomolecules, heterogeneous systems, and polymer systems.

[repo]

Spinodal decomposition via Cahn-Hilliard equation

Simple Python script for solving the Cahn-Hilliard equation using the Forward Euler method.

[repo]

ChE Senior Lab peer critique automation script

Python script to automate the tedious work of being a Teaching Assistant for ChE Senior Lab at UMass Amherst.

[repo]

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Ongoing work

Unraveling sequence effects on copolymer phase behavior using SHAP values

Using gradient-boosted decision trees and SHAP values to determine the effect of monomer sequence on the phase behavior of sequence-defined polymers.

Phase behavior of polyzwitterion-polyelectrolyte complex coacervates

Developing theory to investigate the effects of a dynamic pH environment on the phase stability of polyzwitterion-polyelectrolyte complex coacervates.