Name: The PRACE Spring school on Modeling Materials using HPC and AI/ML
Start: 2021-06-15T12:00:00+00:00
End: 2021-06-18T17:30:00+00:00
Location: No location set

The PRACE Spring school on Modeling Materials using HPC and AI/ML

from Tuesday, June 15, 2021 (12:00 PM) to Friday, June 18, 2021 (5:30 PM)

Monday, June 14, 2021
Tuesday, June 15, 2021
1:00 PM Opening - Lukáš Demovič (Slovak Academy of Sciences)
Opening
- Lukáš Demovič (Slovak Academy of Sciences)
1:00 PM - 1:15 PM
1:15 PM Brief introduction to HPC environment - Filip Holka (Centre of Operations, Slovak Academy of Sciences)
Brief introduction to HPC environment
- Filip Holka (Centre of Operations, Slovak Academy of Sciences)
1:15 PM - 1:45 PM
1:45 PM break
break
1:45 PM - 2:00 PM
2:00 PM onDemand: how to & accounts activation - Michal Pitoňák
onDemand: how to & accounts activation
- Michal Pitoňák
2:00 PM - 2:30 PM
2:30 PM Jupyter notebooks interface & ML with Python - Miloslav Valčo
Jupyter notebooks interface & ML with Python
- Miloslav Valčo
2:30 PM - 3:30 PM
Wednesday, June 16, 2021
8:45 AM Introduction to ML: Representations - Milica Todorovic (University of Turku)
Introduction to ML: Representations
- Milica Todorovic (University of Turku)
8:45 AM - 9:45 AM
In the “Introduction to ML” lectures, we will review the workflows in classical machine learning applied to materials science, and in particular, to the structure and properties of molecules. We will focus on molecular representation for machine learning, as well as the widely-used kernel methods for machine learning molecular properties. In the hands-on tutorial, we will get acquainted with descriptor building and simple machine learning applications.
9:45 AM break
break
9:45 AM - 10:15 AM
10:15 AM Introduction to ML: Kernel methods - Milica Todorovic (University of Turku)
Introduction to ML: Kernel methods
- Milica Todorovic (University of Turku)
10:15 AM - 11:15 AM
11:15 AM break
break
11:15 AM - 11:45 AM
11:45 AM Hands-on: Kernel methods and representations - Milica Todorovic (University of Turku)
Hands-on: Kernel methods and representations
- Milica Todorovic (University of Turku)
11:45 AM - 12:45 PM
12:45 PM break
break
12:45 PM - 2:00 PM
2:00 PM Chemical structure search using ML - Milica Todorovic (University of Turku)
Chemical structure search using ML
- Milica Todorovic (University of Turku)
2:00 PM - 3:00 PM
In the “Chemical structure search using ML”, we will compare active learning against classical machine learning, and consider how it could be applied to molecular conformer search. The accompanying tutorial will serve to gain practical experience with this application. In the final lecture on “Advanced applications of ML” we will consider more complex ML application to spectral properties of molecules and to molecular design.
3:00 PM break
break
3:00 PM - 3:15 PM
3:15 PM Hands-on: Chemical structure search using ML - Milica Todorovic (University of Turku)
Hands-on: Chemical structure search using ML
- Milica Todorovic (University of Turku)
3:15 PM - 4:15 PM
4:15 PM break
break
4:15 PM - 4:30 PM
4:30 PM Advanced applications of ML - Milica Todorovic (University of Turku)
Advanced applications of ML
- Milica Todorovic (University of Turku)
4:30 PM - 5:30 PM
Thursday, June 17, 2021
8:30 AM Introduction to ab-initio simulation in VASP - Martijn Marsman (University of Vienna)
Introduction to ab-initio simulation in VASP
- Martijn Marsman (University of Vienna)
8:30 AM - 9:45 AM
9:45 AM break
break
9:45 AM - 10:15 AM
10:15 AM Electronic convergence - Martijn Marsman (University of Vienna)
Electronic convergence
- Martijn Marsman (University of Vienna)
10:15 AM - 11:30 AM
11:30 AM break
break
11:30 AM - 12:00 PM
12:00 PM Symmetry and sampling in reciprocal space - Martin Schlipf (University of Vienna)
Symmetry and sampling in reciprocal space
- Martin Schlipf (University of Vienna)
12:00 PM - 1:00 PM
1:00 PM break
break
1:00 PM - 2:00 PM
2:00 PM VASP hands-on session 1: Atoms and molecules - Martin Schlipf (University of Vienna) Marie-Therese Huebsch Martijn Marsman (University of Vienna) Henrique Miranda (University of Luxembourg)
VASP hands-on session 1: Atoms and molecules
- Martin Schlipf (University of Vienna)
- Marie-Therese Huebsch
- Martijn Marsman (University of Vienna)
- Henrique Miranda (University of Luxembourg)
2:00 PM - 3:30 PM
3:30 PM break
break
3:30 PM - 4:00 PM
4:00 PM VASP hands-on session 2: Bulk systems - Martin Schlipf (University of Vienna) Martijn Marsman (University of Vienna) Henrique Miranda (University of Luxembourg) Marie-Therese Huebsch
VASP hands-on session 2: Bulk systems
- Martin Schlipf (University of Vienna)
- Martijn Marsman (University of Vienna)
- Henrique Miranda (University of Luxembourg)
- Marie-Therese Huebsch
4:00 PM - 5:30 PM
Friday, June 18, 2021
8:30 AM Introduction to molecular dynamics - Tomáš Bučko (Comenius University in Bratislava)
Introduction to molecular dynamics
- Tomáš Bučko (Comenius University in Bratislava)
8:30 AM - 9:45 AM
9:45 AM break
break
9:45 AM - 10:15 AM
10:15 AM Machine learning force fields - Georg Kresse (University of Vienna)
Machine learning force fields
- Georg Kresse (University of Vienna)
10:15 AM - 11:30 AM
11:30 AM break
break
11:30 AM - 12:00 PM
12:00 PM High performance computing with VASP - Martin Schlipf (University of Vienna)
High performance computing with VASP
- Martin Schlipf (University of Vienna)
12:00 PM - 1:00 PM
1:00 PM break
break
1:00 PM - 2:00 PM
2:00 PM VASP hands-on session 3: Surface science - Ferenc Karsai (University of Vienna) Martin Schlipf (University of Vienna) Marie-Therese Huebsch Andreas Singraber (University of Vienna)
VASP hands-on session 3: Surface science
- Ferenc Karsai (University of Vienna)
- Martin Schlipf (University of Vienna)
- Marie-Therese Huebsch
- Andreas Singraber (University of Vienna)
2:00 PM - 3:30 PM
3:30 PM break
break
3:30 PM - 4:00 PM
4:00 PM VASP hands-on session 4: Molecular dynamics - Martin Schlipf (University of Vienna) Andreas Singraber (University of Vienna) Ferenc Karsai (University of Vienna) Marie-Therese Huebsch
VASP hands-on session 4: Molecular dynamics
- Martin Schlipf (University of Vienna)
- Andreas Singraber (University of Vienna)
- Ferenc Karsai (University of Vienna)
- Marie-Therese Huebsch
4:00 PM - 5:30 PM

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