2021 Annual Meeting

Session: Data-Driven Design and Modeling Virtual

Chair

Co-Chairs

He, Y., Zhejiang University (Yuquan Campus)

Presentations

03:30 PM

(707a) Uncovering Magnetic Properties Composition Dependence of Substituted Ferrites for Magnetically Mediated Energy Delivery Applications: DFT and ML Study
Meza-Morales, P., Getman, R., Zhu, J., Chaluvadi, A., Mefford, O., Yan, Z.

03:45 PM

(707b) Combining Data-Driven and Physics-Based Simulations for Predicting Geometries and Energies of Biomass Intermediates on Rh Surfaces
Chang, C., Medford, A.

04:00 PM

(707c) Computational Algorithms for Molecular Profiling of Activating Mutations in Kinases
Patil, K., Radhakrishnan, R.

04:15 PM

(707d) An Integrated Computational and Experimental Approach to Identifying Inhibitors for Sars-Cov-2 3CL Protease
Zhai, T., Huang, Z., Zhang, F., Kraut, D., Haider, S.

04:30 PM

(707e) Multi-Fidelity Deep Neural Network for the Prediction of Mechanical Properties of Polymer Matrix Composites for AI-Assisted Materials Design
Lee, N., Shin, D., Yoon, E. S., Jang, D.

04:45 PM

(707g) Assessment of Commercially Available Packaging Films for Hot Sauce Using Contact Angle Analysis Combined with Principal Component Analysis
Nasrin, T., Salunke, S., Chen, W. T., Peterson, A.

05:00 PM

(707j) Combined Experimental, Molecular Simulations and Machine Learning Approach to Optimize Aqueous Amine Solvents for CO2 Capture
de Meyer, F., Orlov, A., Varnek, A., Poulain, B., Valtz, A., Coquelet, C.

05:15 PM

(707i) Maintaining Atomic Precision in Thiolate-Protected Alloy Nanoclusters
Cowan, M., Mpourmpakis, G.

05:30 PM

(186d) Addressing Well-Posedness in a Data-Driven Manner: Model Problems and Physics-Informed Neural Networks
Kevrekidis, G., Mishra, S., Bertalan, T., Kevrekidis, I. G.

05:45 PM

(39f) Prediction of Atoms in Molecules with Matlab Graph Convolutional Network
Hacioglu, A., Jooya, H.