Wednesday, March 16, 2022
3:00PM - 3:36PM
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Q46.00001: Bio-inspired machine learning towards mechanistic insights, generative design, and discovery from the bottom up
Invited Speaker:
Markus Buehler
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Wednesday, March 16, 2022
3:36PM - 3:48PM
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Q46.00002: Development of SNAP Interatomic Potentials for Gas-Metal Interactions for Fusion Energy Materials
Mary Alice, Mitchell A Wood, Aidan P Thompson
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Wednesday, March 16, 2022
3:48PM - 4:00PM
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Q46.00003: Supervised Learning and the Finite-Temperature String Method for Computing Committor Functions and Reaction Rates
Clay H Batton, Muhammad R Hasyim, Kranthi K Mandadapu
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Wednesday, March 16, 2022
4:00PM - 4:12PM
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Q46.00004: Learning to Simulate Time-averaged Coarse-grained Molecular Dynamics with Geometric Machine Learning
Xiang Fu, Tian Xie, Nathan J Rebello, Bradley D Olsen, Tommi S Jaakkola
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Wednesday, March 16, 2022
4:12PM - 4:48PM
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Q46.00005: Simulating materials with quantum computers
Invited Speaker:
Lindsay Bassman
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Wednesday, March 16, 2022
4:48PM - 5:00PM
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Q46.00006: Size-Dependent Melting Temperature of Rubidium: Thermodynamic Integration Based on First-principles Calculations
Shogo Fukushima, Aiichiro Nakano, Rajiv K Kalia, Priya Vashishta, Fuyuki Shimojo, Hiroyuki Kumazoe, Masaaki Misawa, Kohei Shimamura, Akihide Koura
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Wednesday, March 16, 2022
5:00PM - 5:12PM
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Q46.00007: Asymmetric Carrier Transport in Two-Dimensional Ferroelectric Layers
RURU MA, Anikeya Aditya, Thomas M Linker, Shogo Fukushima, Fuyuki Shimojo, Aiichiro Nakano, Rajiv K Kalia, Priya Vashishta
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Wednesday, March 16, 2022
5:12PM - 5:24PM
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Q46.00008: Graph Neural Network with Inductive Bias for Robust Molecular Dynamics
Pankaj Rajak, Aravind Krishnamoorthy, Rajiv K Kalia, Aiichiro Nakano, Priya Vashishta, Ekin D Cubuk
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Wednesday, March 16, 2022
5:24PM - 5:36PM
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Q46.00009: Neural Network Potentials for CO2 Adsorption in Amine-Appended Metal-Organic Frameworks
Yusuf Shaidu, Jeffrey B Neaton
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Wednesday, March 16, 2022
5:36PM - 5:48PM
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Q46.00010: Machine learning strategies for potential development in highly concentrated/high-entropy driven Ni-based Superalloys
Marium Mostafiz Mou, Tyler J McGilvry-James, Ridwan Sakidja
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