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Monday, July 13th |
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Time |
Speaker |
Title |
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Morning session 1, chair: Tom Gartner (Princeton U.) |
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9:00 – 9:30am |
Weinan E (Princeton U.) |
Machine learning assisted modeling |
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9:30 – 10:00am |
Roberto Car (Princeton U.) |
Molecular simulation with the deep potential method |
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10:00 – 10:30am |
Pablo Piaggi (Princeton U.) |
The art of non-Boltzmann sampling |
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10:30 – 11:00am |
Breakout session |
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Morning session 2, chair: Amartya Bose (Princeton U.) |
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11:00 – 11:30am |
Gary Grest (LANL) |
Introduction to LAMMPS Molecular Dynamics Simulator |
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11:30 – 12:00pm |
Thomas Kuhne (U. of Paderborn) |
CP2K/Quickstep: The Swiss Army Knife of Molecular Simulation |
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12:00 – 12:30pm |
Menno Bokdam (U. of Vienna |
Entropy-driven phase transformations in hybrid perovskites simulated by on-the- fly machine-learning force fields |
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Tutorial session 1, hosts: Marcos Calegari-Andrade, Yixiao Chen, Tom Gartner, Pablo Piaggi, Shuwen Yue, Linfeng Zhang |
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14:00 – 17:30pm |
Tutorial example 1 |
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Tuesday, July 14th |
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Time |
Speaker |
Title |
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Morning session 3, chair: Pablo Piaggi (Princeton U.) |
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9:00 – 9:30am |
Michele Ceriotti (EPFL) |
Equivariant representations for atomistic machine learning |
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9:30 – 10:00am |
Sebastian Dick (SUNY) |
Machine learned XC potentials in Siesta: NeuralXC |
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10:00 – 10:30am |
Davide Tisi (SISSA) |
Green Kubo simulation of transport properties from ab initio to neural networks |
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10:30 – 11:00am |
Breakout session |
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Morning session 4, chair: Zachary Goldsmith (Princeton U.) |
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11:00 – 11:30am |
Robert A. DiStasio (Cornell U.) |
DFT and Beyond: Benchmark Data for Next-Generation Machine Learning of Intra- and Inter-Molecular Interactions |
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11:30 – 12:00pm |
J. Mark Martirez (UCLA) |
Density-functional-theory-based embedding theories for embedded correlated wavefunction description of molecules and surfaces |
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12:00 – 12:40pm |
Round table discussion. Panelists: All the speakers plus Stefano Baroni (SISSA), Paolo Giannozzi (U. Udine), L. Zhang |
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Tutorial session 1, hosts: Marcos Calegari-Andrade, Yixiao Chen, Tom Gartner, Pablo Piaggi, Shuwen Yue, Linfeng Zhang |
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14:00 – 17:30pm |
Tutorial example 2 |
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