Portfolio

Hi, I'm Kieran 👋

ML and simulations

to design materials

I am an NSF Graduate Research Fellow and Ph.D. candidate in Interdisciplinary Materials Science at Vanderbilt University. My research focuses on developing methods for the autonomous design of polymers and solvents, emphasizing physics-based, graph-theoretic, and algebraic approaches.

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About Me

I am a PhD candidate at Vanderbilt University in Interdiscipinary Material Science, a multidisciplinary domain focused on material science; for me, roughly a culmination of computer science and physical materials

I am a person who enjoys setting and working toward goals that challenge me grow.

I got Undergraduate degrees in Material Science Engineering and Statistics, and minors in Computational Modeling and Computer Science. I like integrating cross-disciplinary skills to make cool stuff.

about

Flagship Projects

E(n) Equivariant Graph Neural Network for Learning Interactional Properties of Heterogeneous Molecular Structures

E(n) Equivariant Graph Neural Network for Learning Interactional Properties of Heterogeneous Molecular Structures

2023-12-13

What was the problem?

Predicting chemical properties from 3D molecular structures is computationally expensive. Existing models often don't respect the symmetries of the physical world, leading to inefficiencies.

What did I do?

Developed an E(n) equivariant graph neural network (IEGNN) that incorporates spatial features and respects physical symmetries (E(n) equivariance), allowing for more efficient and accurate learning from 3D molecular data.

What was the impact?

The IEGNN provides a more efficient way to predict chemical properties, which can accelerate the discovery of new materials and molecules. This work was published in the Journal of Physical Chemistry B.

PublicationEquivariant Graph Neural NetworksMolecular Dynamics
Publication
Dynamically interconnected microbioreactors and their applications

Dynamically interconnected microbioreactors and their applications

2024-04-11

What was the problem?

Scaling up biological production from the lab to industrial scale is challenging because environmental conditions in large bioreactors are not uniform. This makes it difficult to optimize cell lines for efficient bioproduction.

What did I do?

Invented a system of dynamically interconnected microbioreactors that can simulate the heterogeneous conditions of large-scale industrial bioreactors. This allows for more realistic and effective optimization of cell lines.

What was the impact?

This invention, now a patent, provides a new tool for bioprocess development, potentially leading to more efficient and scalable production of biofuels, pharmaceuticals, and other bio-based products.

PatentInterconnection networksMicrofluidics
Patent
Open-source Powder Dispenser

Open-source Powder Dispenser

2021-11-15

What was the problem?

Formulating precise mixtures of powders (like alloys or deep eutectics) requires expensive, specialized equipment, which can be a barrier for researchers and hobbyists.

What did I do?

Designed and built a low-cost, open-source powder dispenser using 3D printing and readily available components. The design allows for precise control over the composition and mass of powder formulations.

What was the impact?

This project provides an accessible tool for materials science research and development, enabling more people to experiment with creating new materials. The open-source design allows for community contributions and modifications.

Autonomous ExperimentationHardware3D Printing
Code

Other Projects

Petri Net Design Studio

Petri Net Design Studio

2022-05-20

This is a design studio for building and simulating petri nets

Petri NetsDesign StudioSimulation
Explore
Robust areal diffraction peak detection based on Shannon entropy

Robust areal diffraction peak detection based on Shannon entropy

2022-03-02

This research project was on improving diffraction maxima identification in XRD data.

Oral PresentationXRDComputer Vision
Explore
Nietzsche's Rebirth as Zarathustra

Nietzsche's Rebirth as Zarathustra

2020-08-01

Based off of the work of Carl Jung and his analysis of Fredrich Nietzsche, I attempt to make sense of Nietzsche's regression to psychosis

PhilosophyPsychologyNietzsche
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Manifold-Slider

Manifold-Slider

2020-03-10

I trained a variational autoencoder neural network in python, then converted to tensorflow.js a python to javascript neural network converter, then built an interface and app with react.js to interact with the neural net

VAEReact.jsTensorflow.js
Explore
1D Fick Soltion for Solid State Diffusion python package

1D Fick Soltion for Solid State Diffusion python package

2019-12-25

This is a Python package that I created in my free time during COVID. I saw that there was no open source python package for performing diffusion simulations with Fick's Second law of diffusion. This package could be used to model Solid state diffusion in the specified geometries.

DiffusionMaterial Science
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Skills

css

This is my primary programming language. I use this to build machine learning models, scripts and packages for molecular simulations, and much more.

css

This is my go to language for performance and hardware.

css

This is my language for anything I want people that are non-programmers to use, such as this website.

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Timeline

  • 0

    Birth in Michigan to Catherine Nehil and Annette Puleo

  • 5

    Got Interested in Nature, Wanted to be an "Antomologist"

  • 12

    Got Interested in Homesteading, Started Building Stuff

  • 18

    Gap Year, Volenteered in Nepal and Uganda for 6 Months

  • 19

    Started Undergrads at MSU

  • 20

    Got Interested in Machine Learning

  • 21

    Interned at Textron, Got Interested in Computer Science

  • 22

    Got Interested in Jungian Psychology

  • 23

    Finished Undergrad at MSU, Honors Degrees in Statistics and Material Science Engineering with 3.8/4.0 GPA

  • 23

    Started PhD in Interdisciplinary Material Science at Vanderbilt University

  • 24

    Won the NSF Graduate Research Fellowship

  • 24

    Published First Paper on Exploiting Euclidean Symmetry in Graph Neural Networks

  • 26

    Got Married

Adventures

Appreciation

Thanks for visiting my portfolio!

Contact

Let's create something together!