Schedule

Monday, July 13th

Time

Speaker

Title

Morning session 1, chair: Tom Gartner (Princeton U.)

9:00 – 9:30am

Weinan E (Princeton U.)

Machine learning assisted modeling

9:30 – 10:00am

Roberto Car (Princeton U.)

Molecular simulation with the deep potential method

10:00 – 10:30am

Pablo Piaggi (Princeton

U.)

The art of non-Boltzmann sampling

10:30 – 11:00am

Breakout session

Morning session 2, chair: Amartya Bose (Princeton U.)

11:00 – 11:30am

Gary Grest (LANL)

Introduction to LAMMPS Molecular Dynamics Simulator

11:30 – 12:00pm

Thomas Kuhne (U. of Paderborn)

CP2K/Quickstep: The Swiss Army Knife of Molecular Simulation

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

Tutorial session 1, hosts: Marcos Calegari-Andrade, Yixiao Chen, Tom Gartner,

Pablo Piaggi, Shuwen Yue, Linfeng Zhang

14:00 – 17:30pm

Tutorial example 1

Tuesday, July 14th

Time

Speaker

Title

Morning session 3, chair: Pablo Piaggi (Princeton U.)

9:00 – 9:30am

Michele Ceriotti (EPFL)

Equivariant representations for

atomistic machine learning

9:30 – 10:00am

Sebastian Dick (SUNY)

Machine learned XC potentials in Siesta: NeuralXC

10:00 – 10:30am

Davide Tisi (SISSA)

Green Kubo simulation of transport properties from ab initio to neural networks

10:30 – 11:00am

Breakout session

Morning session 4, chair: Zachary Goldsmith (Princeton U.)

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

11:30 – 12:00pm

J. Mark Martirez (UCLA)

Density-functional-theory-based embedding theories for embedded correlated wavefunction description of molecules and surfaces

12:00 – 12:40pm

Round table discussion. Panelists: All the speakers plus Stefano Baroni (SISSA), Paolo Giannozzi (U. Udine), L. Zhang

Tutorial session 1, hosts: Marcos Calegari-Andrade, Yixiao Chen, Tom Gartner,

Pablo Piaggi, Shuwen Yue, Linfeng Zhang

14:00 – 17:30pm

Tutorial example 2