2022 Annual Meeting

Session: Applications of Data Science in Molecular Sciences II

Chair

Co-Chairs

Hachmann, J., University at Buffalo, SUNY
Zhao, Q., Northeastern University

Presentations

03:30 PM

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

04:00 PM

(218c) Cript: A Scalable Polymer Material Data Structure
Walsh, D., Olsen, B., Jensen, K.

04:15 PM

(218d) Data-Driven Design of Polymer-Protein Hybrid Materials
Webb, M.

04:30 PM

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

04:45 PM

(218f) Using Machine Learning Approaches to Estimate Enzyme Kinetic Parameters
Maranas, C. D., Boorla, V. S.

05:00 PM

(218g) Classifying the Toxicity of Pesticides to Honey Bees Via Support Vector Machines with Random Walk Graph Kernels
Yang, P., Henle, A., Fern, X., Simon, C.

05:15 PM

(218h) Hallucinating Inexpensive, Diverse and Native-like Antibody Binders with Deep Learning
Mahajan, S. P., Ruffolo, J., Frick, R., Gray, J. J.

05:30 PM

(218i) Identifying Novel Fentanyl Analogs from Mass Spectral Measurements
Kearsley, A. J., Moorthy, A. S., Wallace, W. E. III

05:45 PM

(218j) Developing a Defeatured Atom-Additive Model to Predict Single Component Partition Coefficients with FT-ICR MS Data
Kenney, D., LeClerc, H., Timko, M. T., Teixeira, A. R., Paffenroth, R.