Analyzing the Effects of Molecular Structure on Chemical Toxicity ↗ was selected as a Wolfram Community Staff Pick; the project also received a Featured Contributor designation.
student researcher · irvine, california
Aris Tsai
computational chemistry + biology researcher
I use computation to study molecular mechanisms, predict chemical behavior, and connect structure to biological function.
01 / about
Research at the boundary of chemistry and biology.
Hey! I’m Aris Tsai, a student researcher whose work spans computational chemistry, molecular biology, genomics, structural biology, and biomedical engineering.
I’m especially interested in problems where a molecular structure can be turned into a mechanistic explanation: why a compound becomes toxic, how a protein variant changes local interactions, or how a genomic signal can be translated into a testable biological hypothesis.
My projects have used machine learning, molecular fingerprints, AlphaFold, molecular dynamics, cheminformatics, and large-scale genomic analysis. I’ve presented work in computational toxicology and structural biology and continue to develop research that combines prediction with mechanistic interpretation.
Outside research, I work on science and education accessibility, play violin, and compete in golf.
02 / updates
news
selected recent work
Completed the Wolfram High School Summer Research Program with a project connecting molecular structure, machine learning, and chemical toxicity.
Presented computational research in toxicology and protein structural modeling at the WACBE World Congress on Bioengineering.
03 / research
selected areas
methods + questions
Computational toxicology
Building interpretable prediction frameworks that connect molecular structure to toxicological outcomes using fingerprints, descriptors, machine learning, and mechanistic features.
MLcheminformaticstoxicity
Structural biology & molecular dynamics
Using structure prediction and simulation to investigate disease-associated variants, protein–protein interactions, local contact networks, and conformational remodeling.
AlphaFoldAMBERChimeraX
Computational genomics
Large-scale genomic and sequence analysis aimed at identifying candidate genes, functional patterns, and biologically meaningful signals for downstream study.
genomicssequence analysisscreening
04 / selected work
publications & presentations
selected projects
WACBE · STRUCTURAL BIOLOGY
PDE6B T571M structural modeling
AlphaFold/AMBER analysis examining local contact-network and cavity remodeling in a retinal-disease-associated protein variant.
WACBE · COMPUTATIONAL TOXICOLOGY
Machine-learning prediction of molecular toxicity
A molecular-fingerprint and neural-network framework for classifying toxicological outcomes from chemical structure.
05 / beyond research
Science should be useful beyond the lab.
Accessibility
Designing and producing tactile and sensory resources intended to make learning and play more accessible.
Trinity Academics
A tutoring initiative focused on expanding access to academic support and STEM opportunities.
Violin
Music has been a long-running part of my life alongside research and academics.
Golf
I compete in golf through school and junior competition.
06 / contact
Interested in the work?
I’m always interested in thoughtful conversations about computational chemistry, molecular modeling, genomics, and biomedical research.