Wednesday, March 8, 2023
11:30AM - 11:42AM
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N53.00001: Combining generative modeling and genetic algorithm for atomistic structure search
Venkata Surya Chaitanya Kolluru, Davis G Unruh, Joshua T Paul, Maria K Chan
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Wednesday, March 8, 2023
11:42AM - 11:54AM
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N53.00002: Using Density Functional Theory and Machine Learning to Predict the Binding Energies of Metal-organics to Organic Functional Groups for Hybrid Material Creation
Yifan Liu
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Wednesday, March 8, 2023
11:54AM - 12:06PM
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N53.00003: Self-Supervised Learning for Material Property Prediction
Rishikesh Magar, Amir Barati Farimani
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Wednesday, March 8, 2023
12:06PM - 12:18PM
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N53.00004: Development strategies and hyperparameter optimization of Deep Learning potentials for multi-component and multi-phase Nickel-based Superalloys
Marium Mostafiz Mou, Matthew J. Kindhart, Jared L Shortt, Ridwan Sakidja
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Wednesday, March 8, 2023
12:18PM - 12:30PM
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N53.00005: Accelerated Designing of Superhard B-C-O Compounds using Machine Learning and DFT
Madhubanti Mukherjee
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Wednesday, March 8, 2023
12:30PM - 12:42PM
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N53.00006: Comparing Structural Representations of Grain Boundaries
Braxton B Owens
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Wednesday, March 8, 2023
12:42PM - 12:54PM
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N53.00007: Benchmarking and Optimization of UF3 Machine Learning Potential on Solids
Pawan Prakash, Stephen R Xie, Hendrik Krass, Ajinkya C Hire, Peter Hirschfeld, Matthias Rupp, Richard G Hennig
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Wednesday, March 8, 2023
12:54PM - 1:06PM
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N53.00008: Evaluation of Thermal Properties of extended 2D Materials using Gaussian Approximation Potentials
Alvaro Vazquez-Mayagoitia, Tugbey Kocabas, Cem Sevik, Murat Keceli
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Wednesday, March 8, 2023
1:06PM - 1:18PM
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N53.00009: Proton dynamics simulations of solid-acid electrolytes using active learning and equivariant neural network force fields.
Menghang (David) Wang, Cameron J Owen, Yu Xie, Simon L Batzner, Albert Musaelian, Anders Johansson, Boris Kozinsky
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Wednesday, March 8, 2023
1:18PM - 1:30PM
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N53.00010: Polymer Property Prediction via Pre-trained Large Language Model
Yuyang Wang, Changwen Xu, Amir Barati Farimani
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Wednesday, March 8, 2023
1:30PM - 1:42PM
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N53.00011: Performance Boosting Portable Acceleration of SISSO++ for Symbolic Descriptor Learning
Yi Yao, Matthias Scheffler, Christian Carbogno, Luca M Ghiringhelli, Thomas A Purcell
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Wednesday, March 8, 2023
1:42PM - 1:54PM
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N53.00012: First-Principles-Informed Machine Learning Study of Defects on the Lithium Metal Surface
Hao Yu, Madison Morey, Tianlun Huang, Kubra Cilingr, Ziqing Zhao, Emily Ryan, Brian Kulis, Sahar Sharifzadeh
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Wednesday, March 8, 2023
1:54PM - 2:06PM
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N53.00013: Flat bands in full-Heusler crystals – statistical analysis with periodic table deep learning model
xiuying zhang
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