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:
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...
Assessing conformer energies using electronic structure and machine learning methods
Dakota Folmsbee, Geoffrey R. Hutchison. “Assessing conformer energies using electronic structure and machine learning methods” Int. J. Quantum Chem. (2020) ...
BOKEI Bayesian Optimization Using Knowledge of Correlated Torsions and Expected Improvement for Conformer Generation
Leung Sing Chan, Geoffrey R. Hutchison, Garrett Morris. “BOKEI Bayesian Optimization Using Knowledge of Correlated Torsions and Expected Improvement for Conf...