Thursday, March 7, 2019
8:00AM - 8:36AM
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R21.00001: Drug-membrane permeabilities across chemical space
Invited Speaker:
Tristan Bereau
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Thursday, March 7, 2019
8:36AM - 8:48AM
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R21.00002: Simultaneous structure exploration and machine-learned potential fitting
Noam Bernstein, Gábor Csányi, Volker L Deringer
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Thursday, March 7, 2019
8:48AM - 9:00AM
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R21.00003: Adaptive multiple time scales mapping in heterogeneous molecular simulation, a hierarchical domain decomposition approach
Horacio Andres Vargas Guzman, Hideki kobayashi
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Thursday, March 7, 2019
9:00AM - 9:12AM
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R21.00004: Identifying 1H/2T Phases and Defects in MoS2 Using Boltzmann Machines
Jeremy Liu, Rajiv Kalia, Ke-Thia Yao
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Thursday, March 7, 2019
9:12AM - 9:24AM
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R21.00005: Polarizable Gaussian Multipole Framework for Electrostatic Interactions in Biomolecules
Haixin Wei, Junmei Wang, Piotr Cieplak, Yong Duan, Ray Luo
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Thursday, March 7, 2019
9:24AM - 9:36AM
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R21.00006: Achieving Quantum-Accurate Condensed-Phase Reactive Simulations through Machine-Learned Force Fields
Rebecca Lindsey, Laurence Fried, Nir Goldman, Sorin Bastea
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Thursday, March 7, 2019
9:36AM - 9:48AM
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R21.00007: Quantum-simulation-informed machine learning of dynamic properties of two-dimensional and layered materials
Lindsay Bassman, Aravind Krishnamoorthy, Pankaj Rajak, Fuyuki Shimojo, Rajiv Kalia, Aiichiro Nakano, Priya Vashishta
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Thursday, March 7, 2019
9:48AM - 10:00AM
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R21.00008: Active Learning of Uniformly Accurate Deep Potential Models for Multicomponent Systems
Linfeng Zhang, De-Ye Lin, Han Wang, Roberto Car, Weinan E
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Thursday, March 7, 2019
10:00AM - 10:12AM
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R21.00009: Metallization of the Si(001) surface: An atomistic study using a neural network potential
Sonali Joshi, Duy Le, Talat S. Rahman
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Thursday, March 7, 2019
10:12AM - 10:24AM
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R21.00010: Datasets of Unusual Size: Benchmark Databases of Non-Covalent Interaction Energies of CCSD(T)/CBS Accuracy
Elizabeth Decolvenaere, Robert T McGibbon, Andrew Garvin Taube, Alexander G Donchev, John L Klepeis, David E. Shaw
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Thursday, March 7, 2019
10:24AM - 10:36AM
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R21.00011: Accelerating atomistic modelling with active learning
Jonathan Vandermause, Steven Torrisi, Simon Batzner, Alexie M Kolpak, Boris Kozinsky
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Thursday, March 7, 2019
10:36AM - 10:48AM
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R21.00012: Designing High-strength Carbon-nanotube Polymer Composites Using Reinforcement Learning Algorithms Integrated with Molecular Dynamics Simulations
Aowabin Rahman, Matthew Radue, Gregory Odegard, Michael Czabaj, Prathamesh Deshpande, Ashley Spear
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Thursday, March 7, 2019
10:48AM - 11:00AM
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R21.00013: "Azide and Alkyne CHARMM Parameterization with the Force Field took kit (ffTK) and Unnatural Amino Acid (uAA) Protein Simulation"
Addison Smith, Thomas Knotts IV
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