Machine learning in the Molecular Sciences

The goal of this research is to develop new chemical descriptors that can be used as inputs to machine learning (ML) algorithms to describe chemical and physical properties of molecules and materials. This will involve quantum chemistry and statistical mechanics calculations, training of ML models, and writing and communicating results. Students will interact with the professor and graduate students to perform the calculations and write the codes for the ML development, testing, and validation. 

Name of research group, project, or lab
Colón Group
Why join this research group or lab?

Our group and research lies at the unique intersection of machine learning and the chemical and molecular sciences. The student will have regular interactions with the graduate student lead and scheduled meetings with the professor. The student will also attend our weekly group meetings where they will be exposed to all of the ongoing research efforts in the group. This project in particular has great potential for technological innovation as we seek to develop models capable of describing and predicting properties of molecules and materials. We are looking to apply these models for societally relevant applications like refrigerant design, drug discovery, energy storage, separation media, etc.

Logistics Information:
Project categories
Chemical and Biomolecular Engineering
Student ranks applicable
Junior
Student qualifications

The ideal candidate has some experience coding in Python and a good foundation in mathematics and science. 

Hours per week
2 credits / 6-12 hours
Compensation
Research for Credit
Paid - General
Number of openings
1
Techniques learned

Coding in Python.

ML fundamentals and advanced algorithms.

Chemical descriptors.

Physical property predictions.

ML model development.

Project start
Spring semester!
Contact Information:
Mentor
ycolon@nd.edu
Assistant Professor
Name of project director or principal investigator
Yamil J. Colón
Email address of project director or principal investigator
ycolon@nd.edu
1 sp. | 0 appl.
Hours per week
2 credits / 6-12 hours
Project categories
Chemical and Biomolecular Engineering