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  • Europe/Rome
  • English
  • Administration
Description
This is the culminating workshop of the Machine Learning (ML) in Electronic Structure (ES) and Molecular Dynamics (MD) training workshop that began in October 2021. The focus is to train African researchers in ML and its application in ES and MD.

Description:
A recap of the Python language, ML and Materials Databases will be made. This will be quickly followed by joint projects in materials discovery. Each day will feature hands on training sessions as well as two to three talks from experts in the eld presenting their research.

Topics:
• Introduction to the Python language
• Introduction to Machine Learning (ML)
• Databases for Materials Discovery
• Machine Learning for force elds development for
• MolecularDynamics(MD)Simulations
• Machine Learning in Electronic Structure (ES)

Speakers:
O. Akin-Ojo (ICTP-EAIFR & Univ. Rwanda)
J. Behler (Univ. Göttingen, Germany)
M. Ceriotti (EPFL, Switzerland)
B. Cheng (IST. Austria)
G. Csanyi (Univ. Cambridge, U.K.)
S. Cutarolo (Duke Univ. U.S.A.)
S. de Gironcolli (SISSA, Trieste, Italy)
L. Ghiringhelli (FHI, Berlin, Germany)
A. Jain (LBNL, USA)
E. Kucukbenli (Boston Univ., USA)
A. Laio (SISSA, Italy)
M. Parrinello (ETH, Zurich)
G-M. Rignanese (UCL, Belgium)
M. Scheffler (Fritz-Haber MPG, Germany
Y. Shaidu (UC Berkely, U.S.A.)

Material

Machine Learning in Electronic Structure and Molecular Dynamics | (smr 3702)
Go to day
  • Monday, 16 May 2022
    • 08:45 - 09:00 Welcome and Opening
    • 09:00 - 15:00 SESSION 1
      • 09:00 Intro to Python 1h0'
        Speaker: Omololu AKIN-OJO (EAIFR, Kigali, Rwanda)
      • 10:00 Recap of Unsupervised ML 1h0'
        Speaker: Alessandro LAIO (SISSA, Trieste, Italy)
        Material: Abstract
      • 11:00 Coffee break 30'
      • 11:30 Unsupervised Methods in Machine Learning 1h0'
        Speaker: Alessandro LAIO (SISSA, Trieste, Italy)
      • 12:30 Break 30'
      • 13:00 Machine Learning at the Atomic Scale: from Structural Representations to Chemical Insight 1h0'
        Speaker: Michele CERIOTTI (Swiss Federal Institutes of Technology, Lausanne, Switzerland)
        Material: Abstract
      • 14:00 Lunch break 1h0'
    • 15:00 - 17:30 SESSION 2
      • 15:00 Hands on: Python and ML 1h0'
        Speaker: Gian-Marco RIGNANESE & Omololu AKIN-OJO (Universite Catholique de Louvain, Belgium / EAIFR, Kigali, Rwanda)
      • 16:00 Coffee break 30'
      • 16:30 Discovering and Exploring New Materials through the Materials Project 1h0'
        Speaker: Anubhav JAIN (LBNL, Berkeley, U.S.A.)
        Material: Abstract
  • Tuesday, 17 May 2022
    • 09:00 - 13:30 SESSION 3
      • 09:00 Databases (Video) 1h0'
        Speaker: Gian-Marco RIGNANESE (Universite Catholique de Louvain, Belgium)
      • 10:00 Learning Rules for Materials Properties and Functions by Artificial Intelligence, Identifying Materials Genes 1h0'
        Speaker: Matthias SCHEFFLER (Fritz Haber Institut der Max Planck Gessellschaft, Germany)
      • 11:00 Coffee break 30'
      • 11:30 The NOMAD Artificial Intelligence Toolkit: Turning Materials-Science Data into Knowledge and Understanding 1h0'
        Speaker: Luca GHIRINGHELLI (Fritz Haber Institut der Max Planck, Berlin, Germany)
      • 12:30 Lunch break 1h0'
    • 13:30 - 17:30 SESSION 4
      • 13:30 Combining the Power of High-Throughput ab initio Calculations and Machine Learning towards Materials Informatics 1h0'
        Speaker: Gian-Marco RIGNANESE (Universite Catholique de Louvain, Belgium)
        Material: Abstract
      • 14:30 The NOMAD Artificial Intelligence Toolkit: Turning Materials-Science Data into Knowledge and Understanding 1h30'
        Speaker: Luca GHIRINGHELLI (Luca GHIRINGHELLIFritz Haber Institut der Max Planck, Berlin, Germany)
      • 16:00 Coffee break 30'
      • 16:30 Complex Chemistry 1h0'
        Speaker: Michele PARRINELLO (ETH Zurich, Switzerland)
        Material: Abstract
  • Wednesday, 18 May 2022
    • 09:00 - 13:30 SESSION 5
      • 09:00 Projecct: Project Selection / Obtaining/Creating Data 1h0'
      • 10:00 First Principles Molecular Dynamics on a Large Scale 1h0'
        Speaker: Gabor CSANYI (University of Cambridge, U.K.)
        Material: Abstract
      • 11:00 Coffee break 30'
      • 11:30 Project: Obtaining / Creating Data 1h0'
      • 12:30 Lunch break 1h0'
    • 13:30 - 17:30 SESSION 6
      • 13:30 Project and ML with Materials Project (Video) 1h0'
      • 14:30 Project: Hands on Force Field Development with PANNA 1h30'
        Speaker: Yusuf SHAIDU (LBL, University of California, Berkeley, U.S.A.)
      • 16:00 Coffee break 30'
      • 16:30 Data, Disorder and Ceramics 1h0'
        Speaker: Stefano CURTAROLO (Duke University, Durham, U.S.A.)
        Material: Abstract
  • Thursday, 19 May 2022
    • 09:00 - 13:30 SESSION 7
      • 09:00 Predicting Material Properties with the Help of Maching Learning 1h0'
        Speaker: Bingqing CHENG (University of Cambridge, U.K.)
        Material: Abstract
      • 10:00 Four Generations of Neural Network Potentials 1h0'
        Speaker: Joerg BEHLER (Universitat Goettingen, Germany)
        Material: Abstract
      • 11:00 Coffee break 30'
      • 11:30 Projects 1h0'
      • 12:30 Lunch break 1h0'
    • 13:30 - 17:30 SESSION 8
      • 13:30 Neural Network Interatomic Potentials to Explore the Crystal Structure Landscape 1h0'
        Speaker: Stefano de GIRONCOLI (SISSA, Trieste, Italy)
        Material: Slides
      • 14:30 Projects 1h30'
      • 16:00 Coffee break 30'
      • 16:30 Neural Network Interatomic Potentials with Long Range Interaction 1h0'
        Speaker: Ermine KUCUKBENLI (Boston University, U.S.A.)
  • Friday, 20 May 2022
    • 09:00 - 13:30 SESSION 9
      • 09:00 Presentation 1h0'
      • 10:00 Presentation 1h0'
      • 11:00 Coffee break 30'
      • 11:30 Presentation & Closing Ceremony 1h0'
      • 12:30 Lunch break 1h0'
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