FAIR-DI e.V.
FAIRmat
NOMAD Laboratory
NOMAD CoE

FAIR-DI Workshop 2021 in Louvain-la-Neuve

(preliminary program, time zone: CEST)

Day 1, September 28
Experimental and Hybrid DBs
09:00-09:30 Luiz Olavo Bonino (Twente) The FAIR Principles Guiding Improved Scientific Data Stewardship [abstract] [video]
09:30-10:15 Ralph Ernstorfer (Berlin) Concepts for a Unifying Data Infrastructure and Transparent Data Analytics in Experimental Physics [abstract] [video]
10:15-10:45 Satoshi Minamoto (Tsukuba) System Development for Performance Analysis of Structural Materials, and Generating Data Interaction by Utilizing APIs [abstract] [video]
10:45-11:15 Coffee break
11:15-12:00 Christoph Brabec (Erlangen) Big Data Strategies with Automated High Throughput Research Lines [abstract] [video]
12:00-12:30 Discussion
12:30-14:00 Lunch break
Experimental and Hybrid DBs | session chair and moderator: Claudia Draxl (Berlin)
14:00-14:15 Introduction by session chair [video]
14:15-15:00 Christoph Koch (Berlin) Structuring, Analyzing, and Harvesting Big Data in Materials Science Electron Microscopy [abstract] [video]
15:00-15:45 Volker Blum (Durham, NC) Data for Hybrid Perovskites: HybriD3 [abstract] [video]
15:45-16:15 Coffee break
16:15-17:00 Andryi Zakutayev (Golden, CO) Research Data Infrastructure for High-Throughput Experimental Materials Database [abstract] [video]
17:00-17:30 Discussion [video]

 

Day 2, September 29
Data Reproducibility | session chair and moderator: Xavier Gonze (Louvain-la-Neuve)
09:00-09:15 Introduction by session chair [video]
09:15-09:45 Stefaan Cottenier (Ghent) Virtual Oxides as a Test Bed for DFT Methods and Codes [abstract] [video]
09:45-10:15 Michiel van Setten (Leuven) Accuracy and Precision in GW Calculations [abstract] [video]
10:15-10:45 Fabien Bruneval (Paris) Reproducibility in GW Calculations for Solids [abstract] [video]
10:45-11:15 Coffee break
11:15-11:45 Tianyu Zhu (New Haven, CT) All-Electron Gaussian-Based GW Methods for Periodic Systems  [abstract] [video]
11:45-12:30 Discussion
12:30-14:00 Lunch break
Theoretical DBs | session chair and moderator: Matthias Scheffler (Berlin)
14:00-14:15 Introduction by session chair [video]
14:15-15:00 James Kermode (Warwick) Upcoming Developments for Big Data Analytics in NOMAD [abstract] [video]
15:00-15:45 Stefano Curtarolo (Durham, NC) From Data to Knowledge in Disorder Ceramics [abstract]  [video]
15:45-16:15 Coffee break
16:15-17:00 Chris Wolverton (Evanston, IL) Implementation of FAIR Data Principles in the OQMD [abstract] [video]
17:00-17:30 Discussion [video]

 

Day 3, September 30
Theoretical DBs | session chair and moderator: Yi Liu (Shanghai)
09:00-09:15 Introduction by session chair [video]
09:15-10:00 Tong-Yi Zhang (Shanghai) Statistical Learning of Small Repeated Test Data with Big Scattering [abstract] [video]
10:00-10:45 Markus Scheidgen (Berlin) NOMAD – A FAIR Data-Sharing Platform for Materials Science [abstract] [video]
10:45-11:15 Coffee break
11:15-12:00 Giovanni Pizzi (Lausanne) AiiDA, Materials Cloud, and common workflows for materials properties with 11+ different engines [abstract] [video]
12:00-12:30 Discussion [video]
12:30-14:00 Lunch break
Machine Learning | session chair and moderator: Gian-Marco Rignanese (Louvain-la-Neuve)
14:00-14:15 Introduction by session chair [video]
14:15-14:45 Yousung Jun (Daejeon) AI-Accelerated Materials Structure-Property-Synthesizability Prediction [abstract] [video]
14:45-15:15 Elias Vlieg (Nijmegen) Artificial Neural Networks for Co-crystal Prediction [abstract] [video]
15:15-15:45 Assaf Anderson (Tel Aviv) How to Achieve Meaningful AI/ML Insights to Accelerate R&D and Manufacturing Processes [abstract] [video]
15:45-16:15 Coffee break
16:15-17:00 Anubhav Jain (Berkeley, CA) Evaluating Machine Learning Algorithms for Materials Science using the Matbench Protocol [abstract] [video]
17:00-17:30 Discussion [video]

 

Day 4, October 1
Ontologies | session chair and moderator: Thom Palstra (Twente)
10:15-10:30

Introduction by session chair [video]

10:30-11:00 Patrick Lambrix (Linköping) A Method for Extending Ontologies [abstract] [video]
11:00-11:30 Carsten Baldauf (Berlin) STREAM: A semantic distributed research data management platform for materials data [abstract] [video]
11:30-12:00 Giancarlo Guizzardi (Twente) Ontology, Ontologies and the “I” of FAIR  [abstract] [video]
12:00-12:30 Discussion 
12:30-14:00 Lunch break
Towards Exascale Computing | session chair and moderator: Thomas Lippert (Jülich)
14:00-14:15 Introduction by session chair
14:15-15:00 Erwin Laure (Garching) Towards Exascale Computing in Europe - Perspectives, Opportunities, and Challenges [abstract] [video]
15:00-15:45 Matthew Smith (Barcelona) Towards Exascale First-Principles Materials Modelling: Developments and Challenges in Plane-Wave Pseudopotential Density Functional Theory [abstract] [video]
15:45-16:15 Coffee break
16:15-17:00 Bert de Jong (Berkeley, CA) Exascale Computational Chemistry and the Chemistry Genome [abstract] [video]
17:00-17:30 Discussion [video]