2021 Annual Meeting

Session: T3 Virtual Talks: Applications of Data Science to Molecules and Materials

Chair

Co-Chair

Srinivas Rangarajan, Lehigh University - Dept of Chem & Biomolecular

Presentations

08:00 AM

(290e) Deriving Descriptors and Physical Understanding from Data in Catalysis Research
Sergey Levchenko

08:12 AM

(290g) Inverse Design of Nanoparticles Using Charge Transfer Properties and Multi-Target Machine Learning
Sichao Li, Amanda Barnard

08:24 AM

(364f) Design of Optoelectronic Self-Assembling ?-Conjugated Peptides Via Combined Experimental-Computational Multi-Fidelity Active Learning
Kirill Shmilovich, Sayak S. Panda, John D. Tovar, Andrew Ferguson

08:36 AM

(275a) A Data-Driven Approach to Understanding and Predicting the Early Formation of the Solid-Liquid Electrolyte Interphase
Kristin Persson

08:48 AM

(290c) Building a Universal Data Science Workflow for Monodentate Organophosphorus Ligands
Gabriel dos Passos Gomes, Tobias Gensch, Pascal Friederich, Ellyn Peters, Robert Pollice, Kjell Jorner, AkshatKumar Nigam, Michael Lindner-D'Addario, Matthew Sigman, Alan Aspuru-Guzik, Theophile Gaudin

09:00 AM

(51f) From Brownian Dynamics Simulations and Experimental Observations of Colloidal Suspensions to Data-Driven Observables and Effective Sdes with Manifold Learning
Nikolaos Evangelou, Noah Wichrowski, Ellis Crabtree, Felix Dietrich, Juan Bello-Rivas, Alexander Yeh, Jianli Zhang, Michael A. Bevan, Ioannis G. Kevrekidis

09:12 AM

(203g) A Data-Driven Approach to Disentangled Parametrization of Relations, with an Application to Multisite Phosphorylation
Nikolaos Evangelou, Noah J. Wichrowski, George Kevrekidis, Felix Dietrich, Mahdi Kooshkbaghi, Sarah McFann, Stanislav Y. Shvartsman, Ioannis G. Kevrekidis

09:24 AM

(364h) Predicting Chemical Adsorption Onto Montmorillonite Clays through a Combination of Experimental Isotherms, Minimalistic Simulations and Data-Driven Models
Meichen Wang, Burcu Beykal, Asuka Orr, Hari S. Ganesh, Sara E. Hearon, Efstratios Pistikopoulos, Timothy D. Phillips, Phanourios Tamamis

09:36 AM

(290f) Machine Learning Electronic Structure for Heterogeneous Catalysis
Victor Fung, Bobby G. Sumpter, Panchapakesan Ganesh

09:48 AM

(51b) Machine Learning the Quantum-Chemical Properties of Metal-Organic Frameworks for Accelerated Materials Discovery with a New Electronic Structure Database
Shaelyn Iyer, Debmalya Ray, Andrew Rosen, Zhenpeng Yao, Alan Aspuru-Guzik, Laura Gagliardi, Justin Notestein, Randall Snurr

10:00 AM

(290d) Bayesian Parameter Estimation for Connecting Theory & Predictions to Experiments
Aditya Savara

10:12 AM

(290h) Towards Development of Novel Heterogeneous Catalysts Using Extrapolative Machine Learning Methods
Takashi Toyao, Ken-ichi Shimizu