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Thomas K

- Research Program Mentor

PhD candidate at New York University (NYU)


Chemistry, Computational Chemistry, Deep Learning, Material Science (Computational), Drug Design, Quantum Mechanics, Molecular Mechanics


I am a Computational Chemistry PhD Student at New York University where my research revolves around AI models for drug discovery and drug design. In my earlier academic pursuits, I designed quantum mechanics simulations, focusing on novel organic molecules with promising applications in solar cell technology. This experience laid a solid foundation for my current work, which involves harnessing the power of language models to pave the way for advancements in drug development. The confluence of chemistry and computational methods has been my passion from an early age. In fact, my journey began back in high school when I worked on a research project, igniting my curiosity. Outside of research, I enjoy theater, art, running, and travel. My personal goal is to ride the Five Boro Bike Tour in NYC.

Project ideas

Project ideas are meant to help inspire student thinking about their own project. Students are in the driver seat of their research and are free to use any or none of the ideas shared by their mentors.

Peptide Mimics Drug Design

While much attention is focused on small molecule drug design, peptide mimics can promise much more impact. Not only can they be highly specific, they are also much more resistant to the body's natural degradation systems, allowing for low doses and fewer rounds of treatment. However, there is a lack of computational tools to design for peptide mimics. Using both chemical and biological data, it could be possible to tailor a generative model to offer insights into, or even design, these peptide mimic molecules. This project would greatly expand understanding in both chemistry, biology, and generative modeling.

Coding skills

Python, C++, C, Java, Rust

Teaching experience

I have taught both lab work (organic chemistry) and quantitative work (quantum/physical chemistry) in undergrad and grad school. I also currently mentor an undergraduate student, on their own research project.



Loyola Marymount University
BS Bachelor of Science (2021)
Computational Chemistry
New York University (NYU)
PhD Doctor of Philosophy candidate
Computational Chemistry

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