2022 Annual Meeting

Session: Applications of Data Science in Molecular Sciences II

Chair

Co-Chairs

Johannes Hachmann, University at Buffalo, SUNY
Qing Zhao, Northeastern University

Presentations

03:30 PM

(218a) Discovery of O2-Selective Metal-Organic Frameworks Via Bayesian Optimization
Jeffrey B. Neaton, Eric Taw

04:00 PM

(218c) Cript: A Scalable Polymer Material Data Structure
Dylan Walsh, Bradley Olsen, Klavs Jensen

04:15 PM

(218d) Data-Driven Design of Polymer-Protein Hybrid Materials
Michael Webb

04:30 PM

(218e) Applications of Machine-Learned Electron Densities of Nucleic Acids
William P. Bricker, Joshua A. Rackers, Alex Lee

04:45 PM

(218f) Using Machine Learning Approaches to Estimate Enzyme Kinetic Parameters
Costas D. Maranas, Veda Sheersh Boorla

05:00 PM

(218g) Classifying the Toxicity of Pesticides to Honey Bees Via Support Vector Machines with Random Walk Graph Kernels
Ping Yang, Adrian Henle, Xiaoli Fern, Cory Simon

05:15 PM

(218h) Hallucinating Inexpensive, Diverse and Native-like Antibody Binders with Deep Learning
Sai Pooja Mahajan, Jeffrey Ruffolo, Rahel Frick, Jeffrey J. Gray

05:30 PM

(218i) Identifying Novel Fentanyl Analogs from Mass Spectral Measurements
Anthony J. Kearsley, Arun S. Moorthy, William E. Wallace

05:45 PM

(218j) Developing a Defeatured Atom-Additive Model to Predict Single Component Partition Coefficients with FT-ICR MS Data
David Kenney, Heather LeClerc, Michael T. Timko, Andrew Teixeira, Randy Paffenroth