Thursday, March 17, 2022
11:30AM - 12:06PM
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T49.00001: Multiscale learning of physical models for reactive simulations
Invited Speaker:
Boris Kozinsky
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Thursday, March 17, 2022
12:06PM - 12:18PM
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T49.00002: Multitask learning of reactive force fields and collective variables to accelerate molecular dynamics and enhanced sampling of rare catalytic events
Lixin Sun, Simon L Batzner, Albert Musaelian, Jonathan P Vandermause, Yu Xie, Steven B Torrisi, Wei Chen, Boris Kozinsky
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Thursday, March 17, 2022
12:18PM - 12:30PM
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T49.00003: Atomic Cluster Expansion Descriptors for Structural Dataset Analysis and Classification
James M Goff, Mitchell A Wood, Aidan P Thompson
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Thursday, March 17, 2022
12:30PM - 12:42PM
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T49.00004: Billions of Atoms with Machine Learning Interatomic Potentials: Performance Portability of FLARE
Anders Johansson, Boris Kozinsky
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Thursday, March 17, 2022
12:42PM - 12:54PM
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T49.00005: Training Machine Learned Interatomic Potentials for Chemical Complexity - Application to Refractory CCAs
Megan J McCarthy
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Thursday, March 17, 2022
12:54PM - 1:06PM
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T49.00006: Machine Learning Interatomic Potentials: Training Data Selection for Accuracy and Transferability
David O Montes de Oca Zapiain, Mitchell A Wood, Danny Perez, Carlos Pereyra, Nicholas Lubbers, Aidan P Thompson
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Thursday, March 17, 2022
1:06PM - 1:18PM
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T49.00007: Towards Systematically Improvable Deep Learning Interatomic Potentials with E(3)-Equivariant Cluster Expansions
Albert Musaelian, Simon L Batzner, Boris Kozinsky
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Thursday, March 17, 2022
1:18PM - 1:30PM
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T49.00008: Molecular Dynamics Simulations in TensorFlow
Prateek Sharma
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Thursday, March 17, 2022
1:30PM - 1:42PM
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T49.00009: Order-disorder transition of ice in an ab initio machine learning model
Pablo M Piaggi, Roberto Car
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Thursday, March 17, 2022
1:42PM - 1:54PM
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T49.00010: Simulation of crystallization and thermal conduction of Ge2Sb2Te5 using machine-learning potential
Youngjae Choi, Pyung JIn Park, Seung-Hoon Jhi
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Thursday, March 17, 2022
1:54PM - 2:06PM
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T49.00011: Davis Computational Spectroscopy workflow - from structure to spectra
Lucas Cavalcante, Luke L Daemen, Nir Goldman, Ambarish Kulkarni, Adam Moule
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Thursday, March 17, 2022
2:06PM - 2:18PM
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T49.00012: A descriptor for molecular environments in molecular crystals
Marco Krummenacher, Stefan A C Goedecker
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Thursday, March 17, 2022
2:18PM - 2:30PM
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T49.00013: Towards the inverse design of molecules with targeted quantum-mechanical properties
Alessio Fallani, Leonardo Medrano Sandonas, Kyunghoon Han, Alexandre Tkatchenko
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