Luke Elder
I am a computer scient PhD student in Dr. Alexey Onufriev's lab at Virginia Tech. I am interested in utilizing deep learning models to improve prediction of molecular properties and interactions. Specifically, my work is focused on developing improved methods for computation drug discover
8046550022
Projects
Protein-Ligand Binding
Working to improve prediction of protein-ligand binding affinities. Using deep learning methods in combination with MM/GBSA.
Small Molecule Hydration
Using message passing graph neural networks to predict corrections to physics-based model predictions of hydration free energy.
Implicit Water Models
Working to improve current implicit water models for increased accuracy.
Publications
Bass, L.; Elder, L. H.; Folescu, D. E.; Forouzesh, N.; Tolokh, I. S.; Karpatne, A.;
Onufriev, A. V. Improving the Accuracy of Physics-Based Hydration-Free Energy
Predictions by Machine Learning the Remaining Error Relative to the Experiment.
Journal of Chemical Theory and Computation 2024, 20, 396–410
Education
2019-2023
Bachelor of Science
Roanoke College
Graduated as valedictorian with majors in Computer Science and Physics and a minor in Math. I completed a research project focused on using machine learning to predict dieletric properties of ceramic oxides.
2023-2028
PhD
Virginia Tech
PhD thesis will likely focus on prediction of protein-ligand interactions and binding affinities using physics-guided deep learning.