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

Jun 15, 2021, 12:00 PM → Jun 18, 2021, 5:30 PM UTC

The spring PRACE Seasonal School on Modeling Materials using HPC and AI/ML will be organized by the Centre of Operations, Slovak Academy of Sciences in Bratislava, Slovakia. The registration is free of charge.

The workshop is organized as an online event utilizing the Zoom platform. Locally based attendants may join us in Bratislava, depending on the actual SARS-CoV-2 virus/COVID-19 pandemic situation and valid restrictions. For those who will be attending online, enjoy a short tour of Bratislava HERE.

The mission of the PRACE Seasonal School on Modelling Materials using HPC and AI/ML is to get together experts and users in the field of material science in order to pass along knowledge and experience in the underlying theoretical concepts, ways of (parallel) computer implementation of pertinent algorithms, as well as efficient use of existing material science/periodic systems codes and program packages in HPC environment.

We aim to offer an end-to-end crash course covering basic theory, HPC implementation, showcasing typical applications and efficient ways of their (parallel) runs. Lectures as well as hands-on sessions are planned for various topics of the workshop (the exact mode of presentation can be decided by the respective speakers).

In this workshop we address also the utilization of Machine Learning tools and techniques that are being progressively applied to real chemical problems, such as discovery of new chemical compounds and materials with specific properties.

Who can apply: For this workshop, you will need background in theoretical and computational chemistry or physics.

Tuesday, June 15

1 Opening

Speaker: Dr Lukáš Demovič (Slovak Academy of Sciences)

2 Brief introduction to HPC environment

Speaker: Dr Filip Holka (Centre of Operations, Slovak Academy of Sciences)

1:45 PM break

3 onDemand: how to & accounts activation

Speaker: Dr Michal Pitoňák

OpenOndemand.pdf

4 Jupyter notebooks interface & ML with Python

Speaker: Miloslav Valčo

Wednesday, June 16

5 Introduction to ML: Representations

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.

Speaker: Prof. Milica Todorovic (University of Turku)

9:45 AM break

6 Introduction to ML: Kernel methods

Speaker: Prof. Milica Todorovic (University of Turku)

11:15 AM break

7 Hands-on: Kernel methods and representations

Speaker: Prof. Milica Todorovic (University of Turku)

12:45 PM break

8 Chemical structure search using ML

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.

Speaker: Prof. Milica Todorovic (University of Turku)

3:00 PM break

9 Hands-on: Chemical structure search using ML

Speaker: Prof. Milica Todorovic (University of Turku)

4:15 PM break

10 Advanced applications of ML

Speaker: Prof. Milica Todorovic (University of Turku)

Thursday, June 17

11 Introduction to ab-initio simulation in VASP

Speaker: Dr Martijn Marsman (University of Vienna)

9:45 AM break

12 Electronic convergence

Speaker: Dr Martijn Marsman (University of Vienna)

11:30 AM break

13 Symmetry and sampling in reciprocal space

Speaker: Dr Martin Schlipf (University of Vienna)

1:00 PM break

14 VASP hands-on session 1: Atoms and molecules

Speakers: Dr Martijn Marsman (University of Vienna), Dr Martin Schlipf (University of Vienna), Henrique Miranda (University of Luxembourg), Dr Marie-Therese Huebsch

3:30 PM break

15 VASP hands-on session 2: Bulk systems

Speakers: Dr Martijn Marsman (University of Vienna), Dr Martin Schlipf (University of Vienna), Henrique Miranda (University of Luxembourg), Dr Marie-Therese Huebsch

Friday, June 18

16 Introduction to molecular dynamics

Speaker: Prof. Tomáš Bučko (Comenius University in Bratislava)

9:45 AM break

17 Machine learning force fields

Speaker: Prof. Georg Kresse (University of Vienna)

11:30 AM break

18 High performance computing with VASP

Speaker: Dr Martin Schlipf (University of Vienna)

1:00 PM break

19 VASP hands-on session 3: Surface science

Speakers: Dr Martin Schlipf (University of Vienna), Dr Marie-Therese Huebsch, Dr Ferenc Karsai (University of Vienna), Dr Andreas Singraber (University of Vienna)

3:30 PM break

20 VASP hands-on session 4: Molecular dynamics

Speakers: Dr Martin Schlipf (University of Vienna), Dr Marie-Therese Huebsch, Dr Ferenc Karsai (University of Vienna), Dr Andreas Singraber (University of Vienna)