# Cheminformatics

*If you’ve sketched out a molecule on a computer, you’ve performed some element of cheminformatics already.* Cheminformatics seeks to accurately represent the complexity of chemistry to computers.

We heavily use cheminformatics tools and software for materials discovery and machine learning.

## Recent Publications:

## Integrating Python into an Undergraduate Mathematics for Chemists Course

Geoffrey R. Hutchison. “Integrating Python into an Undergraduate Mathematics for Chemists Course” Teaching Programming across the Chemistry Curriculum, Chap...

## Understanding Conformational Entropy in Small Molecules

Leung Sing Chan, Garrett Morris, Geoffrey R. Hutchison. “Understanding Conformational Entropy in Small Molecules” J. Chem. Theory Comput. 2021, 17, 4, 2099–...

## Evaluation of Thermochemical Machine Learning for Potential Energy Curves and Geometry Optimization

Dakota L. Folmsbee, David R. Koes, Geoffrey R. Hutchison. “Evaluation of Thermochemical Machine Learning for Potential Energy Curves and Geometry Optimizatio...

## Understanding Ring Puckering in Small Molecules and Cyclic Peptides

Leung Sing Chan, Geoffrey R. Hutchison, Garrett Morris. “Understanding Ring Puckering in Small Molecules and Cyclic Peptides” J. Chem. Inf. Model. (2021) 61...