NOMAD Lab
School on Artificial Intelligence for Materials Science in the Exascale Era

(last updated April 28, 2023)

Please click here for the PDF version.

 

Summer School lectures include 20 minutes of discussion

Sunday May 21, 2023

11:00 and 14:30: Bus to Cap Roig from Barcelona-El Prat Airport 

Session 1: Fundamentals of Machine Learning

16:30 - 18:20 Introduction Luca Ghiringhelli   (Humboldt-Universität zu Berlin)
18:20 - 18:40 Coffee Break  
18:40 - 20:30 Learning Decision Trees and Random Forests Jilles Vreeken (CISPA Helmholtz Center for Information Security )

21:00: Dinner and Discussion

Monday May 22, 2023

Session 2: Neural Networks

 09:00 - 10:50 Introduction to Neural Networks Pawan Goyal (MPI for Dynamics of Complex Technical Systems)
10:50 - 11:10 Coffee Break  
11:10 - 13:00 Variational Autoencoders and GANS Andreas Leitherer (The NOMAD Laboratory)

13:00-14:00: Lunch

Session 3: Active Learning

14:00 - 15:50 Design of Experiments and Global Optimization William J. Welch (University of British Columbia)
15:50 - 16:10 Coffee Break  
16:10 - 18:00 Bayesian Optimization Milica Todorović (University of Turku)

Grand Finale Highlight Talk

18:00-18:30 What's in the Box? Explaining the Inner Life of Neural Networks using Patterns and Rules Jilles Vreeken (CISPA Helmholtz Center for Information Security)

Hands on Session 1: Bayesian Optimization

18:45 - 20:00

Active Learning with Bayesian Optimisation

Tutorial 1

Tutorial 2

Tutorial 3

Milica Todorović (University of Turku)

21:00: Dinner and Discussions

Tuesday May 23, 2023

Session 4: Machine Learning Potentials

09:00 - 10:50 Gaussian approximation potentials: (some) theory, practice and applications Miguel Caro (Aalto University)
10:50 - 11:10 Coffee Break  
11:10 - 13:00 Neural Network Potentials Boris Kozinsky (Harvard University)


13:00-14:00: Lunch

Session 5: Symbolic Inference

14:00 - 15:50 An Introduction to Symbolic Regression Thomas Purcell (The NOMAD Laboratory)
15:50 - 16:10 Coffee Break  
16:10 - 18:00 Subgroup Discovery Lucas Foppa (The NOMAD Laboratory)


Hands on Session 2: Symbolic Regression

18:15-19:30 Symbolic Regression Tutorials Thomas Purcell (The NOMAD Laboratory)


21:00: Dinner and Discussions

BiGMax Grand Finale Workshop

Wednesday May 24, 2023

Session 6: Reinforcement and Unsupervised Learning

09:00 - 10:50 Accelerating structural search with reinforcement learning Bjørk Hammer (Aarhus University)
10:50 - 11:10 Coffee Break  
11:10 - 13:00 AI Approaches for Tackling Noisy Experimental Data Christoph Koch (Humboldt-Universität zu Berlin)


13:00-14:00: Lunch

14:00 - 18:00 Excursion: Trip to the Dali-Theatre Museum 

21:00: Conference Dinner

Dierk Raabe (MPI for Iron Research) will give the after dinner talk

Talks include 10 minutes of discussion

Thursday May 25, 2023

10:00 - 10:10 Welcome and Introduction Peter Benner and Matthias Scheffler
10:10 - 10:40 First principles machine learning: from functionals to coarse grained dynamics Boris Kozinsky (Harvard University)
10:40 - 11:00 Coffee Break  
11:00 - 11:30 Identifying materials genes of properties and functions via AI Lucas Foppa (The NOMAD Laboratory)
11:30 - 12:00

Deep neural networks trained with synthetic Hamilton matrices for non-linear photon interaction in atoms and molecules

Jan Michael Rost (MPI for the Physics of Complex Systems)
12:00 - 12:30 Surrogate Models for Complex Dynamical Processes using Deep Learning Pawan Goyal (MPI for Dynamics of Complex Technical Systems)

13:00 - 14:30 Lunch

14:30 - 15:00 Equation and pattern discovery in soft matter Tristan Bereau (University of Amsterdam)
15:00 - 15:30 Overview of the progress in atom probe tomography enabled by machine-learning Babtiste Gault (MPI for Iron Research)
15:30 - 16:00 Coffee Break  
16:00 - 16:30

Accelerating the High-Throughput Search for new Thermal Insulators

Thomas Purcell (The NOMAD Laboratory)
16:30 - 17:00 Open source analysis of large-scale and multidimensional 4D-STEM data Christian Liebscher (MPI for Iron Research)
17:00 - 17:30 Imaging of complex biological materials Peter Fratzl (MPI of Colloids and Interfaces)

Poster Session: 18:00 - 21:00

21:00: Dinner and Discussions

Friday May 26, 2023

09:30 - 10:00 Pattern discovery and quantification in experimental data from scanning transmission electron microscopy and atom probe tomography Christoph Freysoldt (MPI for Iron Research)
10:00 - 10:30 Exascale Computing in Europe and Worldwide - Status & Plans Erwin Laure (MP Computing and Data Facility)
10:30 - 11:00 Coffee Break  
11:00 - 11:30 Exploring large data spaces Claudia Draxl (Humboldt-Universität zu Berlin)
11:30 Final Words Peter Benner and Matthias Scheffler

12:00: Bus to BCN