International Workshop on Machine Learning for Materials Science 2018

Bringing together key scientific players to deepen understanding of materials science, computational physics, chemistry and machine learning.

Organisers: Dr. Milica Todorović, Dr. Filippo Federici CanovaProf. Adam Foster and Prof. Patrick Rinke

Time: Thursday–Friday, 3-4 May, 2018
Place: ''The Studio'' at Aalto Design Factory
Aalto University, Otaniemi campus
Address: Betonimiehenkuja 5C, Espoo, Finland

The Abstract book is now available online.

The Workshop will the webcast live. Click this link to view the talks in your browser (Firefox/Chrome) and participate with questions. 


Prof. Jörg Behler (Georg-August-Universität Göttingen, Germany)

Prof. Bjørk Hammer (Aarhus University, Denmark)

Dr. Sebastian Matera (Freie Universität Berlin, Germany)

Dr. Logan Ward (University of Chicago, USA)

Prof. Chris Wolverton (Northwestern University, USA)

Dr. Angelo Ziletti (Fritz Haber Institute, Germany)


DAY 1: Thursday, 3 May 2018

09:00 - 09:15 Greetings and Introduction

09:15 - 10:00 Neural network molecular dynamics simulations of solid-liquid interfaces
Prof. Jörg Behler (Georg-August-Universität Göttingen, Germany) 

10:00-10:20 Efficient N-body force fields from machine learning
Claudio Zeni (King's College London, UK) webcast

10:20-10:40 Elucidating the growth mechanism in tetrahedral amorphous carbon with a
machine-learning based interatomic potential

Dr. Miguel Caro (Aalto University, Finland) webcast



11:00 - 11:45 Machine learning in the chemical physics domain
Prof. Bjørk Hammer (Aarhus University, Denmark)

11:45-12:05 Structure prediction of magnetic transition metal oxides by using evolutionary algorithm and hybrid DFT
Dr. Mikhail Kuklin (Aalto University, Finland) webcast

12:05-12:25 Exploration versus exploitation in global atomistic structure optimization
Dr. Mathias S. Jørgensen (Aarhus University, Denmark) webcast

12:30-14:00 LUNCH BREAK


14:00-14:45 Machine learning for materials design
Dr. Logan Ward (University of Chicago, USA) webcast

14:45-15:05 How does molecular structure influence charge mobility? - Mining a database of organic semiconductors
Christian Kunkel (TU Munich, Germany)

15:05-15:25 High-throughput Screening of Transparent Conducting Oxides
Dr. Christopher Sutton (Fritz Haber Institute, Germany) webcast



15:45-16:30 Towards an error-aware analysis of multiscale kinetic models
Dr. Sebastian Matera (Freie Universität Berlin, Germany)

16:30-16:50 Accelerating the Study on Nanocluster Catalysts with the Smooth Overlap of Atomic Positions (SOAP) Descriptor
Eiaki V. Morooka (Aalto University, Finland) webcast

16:50-17:10 Machine learning of molecular orbital energies
Annika Stuke (Aalto University, Finland) webcast

18:00-20:00 POSTER session + Workshop Dinner



DAY 2: Friday, 4 May 2018

09:00 - 09:45 Using Machine-Learning to Create Predictive Material Property Models and Accelerate Combinatorial Searches​
Prof. Chris Wolverton (Northwestern University, USA) webcast

09:45-10:05 Machine Learning for Molecular Materials: Stability, Properties and Experimental Observables​
Felix Musil (EPFL, Switzerland) webcast

10:05-10:25 A statistical learning approach to predict martensite start temperature and martensite fraction in steels​
Moshiour Rahaman (KTH, Sweden) webcast



10:45 - 11:30 Insightful crystal-structure classification using deep learning
Dr. Angelo Ziletti (Fritz Haber Institute, Germany) webcast

11:30-11:50 How many materials are left to discover? An exploration of quarternary space
Michael Sluydts (Ghent University, Belgium) webcast

11:50-12:10 High-throughput structural classification of atomistic system​
Lauri Himanen (Aalto University, Finland) webcast


Download flyer here. No participant fees.
Sponsored by CECAM and NOMAD.

The registration deadline is 1 April 2018, and the registration is now closed.

NOTE: This free event is limited to 50 registered participants. 

We invite contributed oral and poster presentations. Please prepare a single page abstract with all relevant graphics using the ML4MS template bundle and submit it here.

Abstract submission deadline is 1 April 2018, submit early to guarantee your participation.

A booklet with all workshop abstracts will be available online.

The closest hotels are the Radisson Blu and Aalto Inn, located on the Otaniemi campus. There are many economic hotel options in the Helsinki city centre that are well-connected both to the Otaniemi campus and Helsinki Vantaa airport (see Rail Station and Kamppi areas).


Aalto's Otaniemi campus is served by the "Aalto University" metro station, travel time from the city centre is 12min. The journey costs €5.00 one way (Region two-zone category). Tickets are available from HSL ticket machines located near the platform access escalators, or from the counter at R-kioski convenience stores. The public transportation system offers a journey planner service at:

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