Wednesday, March 16, 2022
11:30AM - 12:06PM
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N49.00001: Modeling Earth's interior from atomic to global scale
Invited Speaker:
Renata M Wentzcovitch
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Wednesday, March 16, 2022
12:06PM - 12:18PM
Withdrawn
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N49.00002: Molecular Dynamics Simulations of Solid Electrolytes with NequIP Equivariant Machine Learning Models
Juan F Gomez, Liwen Wan, Simon L Batzner, Albert Musaelian, Brandon Wood, Boris Kozinsky
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Wednesday, March 16, 2022
12:18PM - 12:30PM
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N49.00003: Obtaining vibronic excitation spectra of small organic molecules using machine learning simulations and power spectra techniques
Andrew M Johannesen, Jason D Goodpaster
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Wednesday, March 16, 2022
12:30PM - 12:42PM
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N49.00004: Improved, Reliable Uncertainty Quantification of Interatomic Models using Sloppy Model Analysis
Yonatan Kurniawan
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Wednesday, March 16, 2022
12:42PM - 12:54PM
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N49.00005: Large-scale dynamics simulations of complex liquid electrolytes with NequIP equivariant machine learning models.
Nicola Molinari, Albert Musaelian, Simon L Batzner, Boris Kozinsky
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Wednesday, March 16, 2022
12:54PM - 1:06PM
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N49.00006: Application of Machine Learning to the Development of Ti Interatomic Potentials
Sean J O'Connor, Volker Eyert, Jörg-Rüdiger Hill, David Reith, Erich Wimmer, Patrick R Thomas, Ben Sikora, Paul Rulis
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Wednesday, March 16, 2022
1:06PM - 1:18PM
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N49.00007: Artifactual Liquid-Liquid Hydrogen Phase Transition from a Machine-Learnt Potential
Samuel B Trickey, Valentin Karasiev, Joshua Hinz, Suxing Hu
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Wednesday, March 16, 2022
1:18PM - 1:30PM
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N49.00008: Machine Learned Interatomic Potential Development for W-ZrC
Ember L Sikorski, Julien Tranchida, Mary Alice Cusentino, Mitchell A Wood, Aidan P Thompson
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Wednesday, March 16, 2022
1:30PM - 1:42PM
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N49.00009: Deep Potential Development of Highly Concentrated/High Entropy-driven Carbides
Tyler J McGilvry-James, Marium Mostafiz Mou, Ridwan Sakidja
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Wednesday, March 16, 2022
1:42PM - 1:54PM
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N49.00010: Generative Coarse-Graining
Wujie Wang
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Wednesday, March 16, 2022
1:54PM - 2:06PM
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N49.00011: Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature
Huziel E Sauceda, Valentin Vassilev Galindo, Stefan Chmiela, Klaus-Robert Müller, Alexandre Tkatchenko
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Wednesday, March 16, 2022
2:06PM - 2:18PM
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N49.00012: Quantum paraelectricity and structural phase transitions of SrTiO3 by on-the-fly machine-learned interatomic potentials
Carla Verdi, Luigi Ranalli, Cesare Franchini, Georg Kresse
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