Computational Chemical Science Center
Computational Chemical Science Center

Past Events

PAST HIGHLIGHTS

Our Molecular Simulation with Machine Learning workshop held on July 13 – 14, 2020 was a success!   We had a total of 584 registered participants (USA+Canada: 156; other American countries: 238; Europe: 101; Asia: 72; Africa: 17).  The large majority graduate students (242) and postdocs (159), and the rest (183) on academic or research positions. The workshop’s program included lectures and hands-on tutorials for students and postdocs.  The workshop videos are in the links below.

 

July 13th, 2020 – Molecular Simulation with Machine Learning Workshop (presentations & discussions)

Morning session 1, Chair: Thomas Gartner 

Weinan E (Princeton University): “Machine learning assisted modeling”

Roberto Car (Princeton University): “Molecular simulation with the deep potential method”

Pablo Piaggi (Princeton University): “The art of non-Boltzmann sampling”

 

Morning session 2, Chair: Amartya Bose

Gary Grest /Aidan Thompson (Sandia National Laboratories): “Introduction to LAMMPS molecular dynamics simulator” 

Thomas Kuhne (University of Paderborn): “CP2K/Quickstep: The Swiss Army Knife of Molecular Simulation”

Menno Bokdam (University of Vienna): “Entropy-driven phase transformations in hybrid perovskites simulated by on-the-fly machine-learning force fields” 

July 13th, 2020 – Molecular Simulation with Machine Learning Workshop (Tutorials) – Part 1 & Part 2

 

July 13, 2020, TUTORIAL SESSION 1, HOSTS: Marcos Calegari Andrade, Yixiao Chen, Tom Gartner, Pablo Piaggi, Shuwen Yue, Linfeng Zhang

Hands-on tutorials on the software package for molecular simulation with machine learning (ML) tools developed at the Computational Chemical Science Center “Chemistry in Solution and at Interfaces” (CSI).    The package includes codes to construct and use deep neural network models of the potential energy surface and electronic properties of multi-atomic systems that reproduce the results of electronic density functional theory. ML codes need interfacing with community codes for electronic structure and ab-initio simulation, classical molecular dynamics, path-integral molecular dynamics, and enhanced sampling of rare events. 

July 13th, 2020 – Afternoon sessions (Tutorials) – Part 1

July 13th, 2020 – Afternoon sessions (Tutorials) – Part 2

July 14th, 2020 – Molecular Simulation with Machine Learning Workshop (presentations & discussions)

 

Morning session 3, Chair: Pablo Piaggi

Michele Ceriotti (EPFL): “Equivariant representations for atomistic machine learning”

Sebastian Dick (SUNY): “Machine learned XC potentials in Siesta: NeuralXC”

Davide Tisi (SISSA): “Green Kubo simulation of transport properties from ab initio to neural networks”  

 

Morning session 4, Chair: Zachary Goldsmith

Robert A. DiStasio (Cornell U.): “DFT and Beyond: Benchmark Data for Next-Generation Machine Learning of Intra- and Inter-Molecular Interactions”

J. Mark Martirez (UCLA): “Density-functional-theory-based embedding theories for embedded correlated wavefunction description of molecules and surfaces”

 

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

July 14th, 2020 – Molecular Simulation with Machine Learning Workshop (Tutorials)

July 13, 2020, TUTORIAL SESSION 1, HOSTS: Marcos Calegari Andrade, Yixiao Chen, Tom Gartner, Pablo Piaggi, Shuwen Yue, Linfeng Zhang

Hands-on tutorials on the software package for molecular simulation with machine learning (ML) tools developed at the Computational Chemical Science Center “Chemistry in Solution and at Interfaces” (CSI).    The package includes codes to construct and use deep neural network models of the potential energy surface and electronic properties of multi-atomic systems that reproduce the results of electronic density functional theory. ML codes need interfacing with community codes for electronic structure and ab-initio simulation, classical molecular dynamics, path-integral molecular dynamics, and enhanced sampling of rare events. 

 

Friday, September 27, 2019 – Princeton University
1st CSI Tutorial Session

 

PAST SEMINAR SERIES

Friday, November 13, 2020 (virtuall)
Michael Webb, Assistant Professor, Princeton University
Title: Integrating Coarse-Grained Modeling, Machine Learning, and Optimization for Biopolymer Design

Friday, October 30, 2020 (virtual)
William Jacobs, Assistant Professor, Princeton University
Title: Programmable phase behavior in biopolymer solutions

Friday, October 16, 2020 (virtual)
Shuwen Yue, CSI Graduate Student, Princeton University
Title: Dynamic and thermodynamic properties of water and aqueous electrolyte solutions using empirical and machine-learning models

Friday, October 2, 2020 (virtual)
GĂĽl Zerze, Postdoc, Princeton University
Title: Liquid-liquid critical point in realistic classical models of water

Friday, September 18, 2020 (virtual)
Yuan Ping, Assistant Professor, University of California, Santa Cruz
Title: Spin and exciton dynamics for quantum materials from first-principles

Friday, September 11, 2020 (special seminar-virtual)
Weile Jia,  Postdoc, University of California, Berkeley
Title: HPC+AI: pushing ab initio MD to 100 million atoms on the Summit supercomputer

Friday, September 4, 2020 (virtual)
Thomas Gartner, CSI Postdoc, Princeton University
Title: Signatures of a liquid-liquid transition in neural network and empirical models of water

Friday, February 21, 2020 – Princeton University
Lesheng Li, CSI Postdoc, Princeton University
Title: First-Principles Modeling of Sodium Ion Intercalation into TiS2 Interlayers for Water Desalination

Friday, February 7, 2020 – Princeton University
Ian C Bourg, Assistant Professor, Princeton University
Title: MD simulations of charge screening, hydrophobic adsorption, and colloidal mechanics at Earth’s most abundant interface

Friday, January 24, 2020 – Temple University
Mark DelloStritto, CSI Postdoc, Temple University
Title: Volume Scaling for Improving the Performance of Neural Network Potentials

Friday, December 13, 2019 – Temple University
Fujie Tang, CSI Postdoc, Temple University
Title: Molecular Modeling of Interfacial Water at Water-Air Interface and Ice-Air Interface

Friday, November 15, 2019
Pablo Piaggi, CSI Postdoc – Princeton University
Title: Calculation of liquid-solid free energy differences: the case of hexagonal ice

Friday, November 1, 2019
Thomas Gartner III, CSI Postdoc – Princeton University
Title: Molecular dynamics simulation of the emulsion assembly of nanoparticle mixtures; and, a look ahead

Friday, October 18, 2019
Amartya Bose, CSI Postdoc – Princeton University
Title: Phase space and path integral methods in quantum dynamics

Friday, October 4, 2019 – Princeton University
Zachary Goldsmith, CSI Postdoc, Princeton University
Title: Model and Computational Studies of Nuclear Quantum Effects in Photo- and Electrochemical Energy Conversion Processes

Friday, April 26, 2019 – Princeton University
Jianing Li, Associate Professor, The University of Vermont
Title: Advancing Rational Design of Nanomedicines from Biomolecular Self-Assembly

Friday, February 15, 2019 – Princeton University
Pablo G. Debenedetti, Dean for Research, Princeton University
Title: Computational Investigation of the Phase Behavior of Supercooled Water

Friday, January 11, 2019 – Princeton University
Marivi Fernandez-Serra, Professor, Stony Brook University
Title: Learning from the Density to Correct Total Energy and Forces in First Principle Simulations

Friday, December 7, 2018 – Princeton University
Spiridoula Matsika, Professor, Temple University
Title: Nonadiabatic effects in electron transfer in DNA

Friday, November 2, 2018 – Princeton University
Neepa Maitra, Professor, City University of New York
Title: Non-adiabatic dynamics via the exact factorization approach