(preliminary program, time zone: CEST)
Day 1, September 28
| Experimental and Hybrid DBs |
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| 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) |
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| 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] |
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| 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] | |