2021 Annual Meeting

Session: Data-Driven Design and Modeling Virtual

Chair

Co-Chairs

Yi He, 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
Paul Meza-Morales, Rachel Getman, Jiazhou Zhu, Anish Chaluvadi, Olin Mefford, Zichun Yan

03:45 PM

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

04:00 PM

(707c) Computational Algorithms for Molecular Profiling of Activating Mutations in Kinases
Keshav Patil, Ravi Radhakrishnan

04:15 PM

(707d) An Integrated Computational and Experimental Approach to Identifying Inhibitors for Sars-Cov-2 3CL Protease
Tianhua Zhai, Zuyi Huang, Fangyuan Zhang, Daniel Kraut, Shozeb Haider

04:30 PM

(707e) Multi-Fidelity Deep Neural Network for the Prediction of Mechanical Properties of Polymer Matrix Composites for AI-Assisted Materials Design
Nagyeong Lee, Dongil Shin, En Sup Yoon, DongKuk Jang

04:45 PM

(707g) Assessment of Commercially Available Packaging Films for Hot Sauce Using Contact Angle Analysis Combined with Principal Component Analysis
Tahamina Nasrin, Shalmali Salunke, Wan-Ting Chen, Amy Peterson

05:00 PM

(707j) Combined Experimental, Molecular Simulations and Machine Learning Approach to Optimize Aqueous Amine Solvents for CO2 Capture
Frederick de Meyer, Alexey Orlov, Alexander Varnek, Bénédicte Poulain, Alain Valtz, Christophe Coquelet

05:15 PM

(707i) Maintaining Atomic Precision in Thiolate-Protected Alloy Nanoclusters
Michael Cowan, Giannis Mpourmpakis

05:30 PM

(186d) Addressing Well-Posedness in a Data-Driven Manner: Model Problems and Physics-Informed Neural Networks
George Kevrekidis, Siddhartha Mishra, Thomas Bertalan, Ioannis G. Kevrekidis

05:45 PM

(39f) Prediction of Atoms in Molecules with Matlab Graph Convolutional Network
Aycan Hacioglu, Hossein Jooya