Name: BiGmax Workshop 2021
Start: 2021-04-14T13:30:00+02:00
End: 2021-04-15T16:00:00+02:00
Location: Virtually

BiGmax Workshop 2021

from Wednesday 14 April 2021 (13:30) to Thursday 15 April 2021 (16:00)

Monday 12 April 2021
Tuesday 13 April 2021
Wednesday 14 April 2021

13:30 Welcome
Welcome
13:30 - 13:45
13:45 Computational material synthesis (Chair: Peter Fratzl)
Computational material synthesis (Chair: Peter Fratzl)
13:45 - 15:30
Contributions

13:45 Computational material synthesis: Atomistic and molecular dynamics, and bio-inspired AI (30 min talk + 15 min discussion) - Markus Buehler (invited) (MIT)

14:30 AI-driven discovery of material "genes": application to CO2 activation on semiconductor oxide surfaces (12 min talk + 3 min discussion) - Luca Ghiringhelli (Fritz Haber Institute of the Max Planck Society)

14:45 Design of high-entropy Invar alloys via machine learning (12 min talk + 3 min discussion) - Ziyuan Rao (max-planck-institut für eisenforschung gmbh)

15:00 Data-driven search for drug–membrane permeability models (12 min talk + 3 min discussion) - Arghya Dutta (Max Planck Institute for Polymer Research)

15:15 Data driven approaches to design damage tolerant Dual-phase steel microstructures (12 min talk + 3 min discussion) - Navyanth Kusampudi
15:30 Coffee break
Coffee break
15:30 - 16:15
16:15 Mathematical approaches in materials science (Chair: Peter Benner)
Mathematical approaches in materials science (Chair: Peter Benner)
16:15 - 18:00
Contributions

16:15 Model-Free Data-Driven Science: Cutting out the Middleman (30 min talk + 15 min discussion) - Michael Ortiz (invited) (Caltech/Universität Bonn)

17:00 Using phase-field models to coarse-grain data sets from scanning transmission electron microscopy (12 min talk + 3 min discussion) - Christoph Freysoldt (MPI Eisenforschung)

17:15 High-performance data-anayltics and AI at MPCDF (12 min talk + 3 min discussion) - Andreas Marek (MPCDF)

17:30 Uncovering the Relationship Between Thermal Conductivity and Anharmonicity with Symbolic Regression (12 min talk + 3 min discussion) - Thomas Purcell (Fritz Haber Institute)

17:45 Resampling Base Distributions of Normalizing Flows (12 min talk + 3 min discussion) - Vincent Stimper (Max Planck Institute for Intelligent Systems)
18:15 Meeting of the Steering Committee
Meeting of the Steering Committee
18:15 - 19:15
Thursday 15 April 2021
09:30 Analysis of images and multidimensional data (Chair: Claudia Draxl)
Analysis of images and multidimensional data (Chair: Claudia Draxl)
09:30 - 11:00
Contributions

09:30 3D image analysis (30 min talk + 15 min discussion) - Dagmar Kainmueller (invited) (MDC Berlin)

10:15 Towards an automatized data analysis of large 3d volumetric data (12 min talk + 3 min discussion) - Luca Curcuraci (Max-Planck-Institut für Kolloid- und Grenzflächenforschung) Markus Kühbach (Fritz Haber Institute, NOMAD Laboratory) Luca Bertinetti (Max Planck Institute of Colloids and Interfaces)

10:30 Convolutional neural network-assisted recognition of nanoscale L12 ordered structures in face-centred cubic alloys (12 min talk + 3 min discussion) - Yue Li (Max-Planck-Institut für Eisenforschung GmbH)

10:45 Artificial-Intelligence-Driven Characterization of Crystallographic Interfaces from Electron Microscopy (12 min talk + 3 min discussion) - Byung Chul Yeo (Pukyong National University)
11:00 Coffee break
Coffee break
11:00 - 11:45
11:45 Continuation of the previous session (Chair: Richard Weinkamer)
Continuation of the previous session (Chair: Richard Weinkamer)
11:45 - 12:15
Contributions

11:45 Machine-learning-enhanced time-of-flight mass spectrometry analysis (12 min talk + 3 min discussion) - Ye Wei (Max Planck institute for iron research)

12:00 Robust recognition and exploratory analysis of crystal structures via Bayesian deep learning (12 min talk + 3 min discussion) - Andreas Leitherer (Fritz Haber Institute of the Max Planck Society)
12:15 (Chair: Richard Weinkamer)
(Chair: Richard Weinkamer)
12:15 - 12:45
Contributions

12:15 Learning Dynamics of STEM by Enforcing Physical Consistency with Phase-Field Models - Pawan Goyal (Max Planck Institute for Dynamics of Complex Technical Systems)

12:25 Consistent atom probe representation for machine learning and data mining - Alaukik Saxena (Max-Planck-Institut für Eisenforschung GmbH )

12:35 Gigascale electron event processing for band structure mapping - R. Patrick Xian (Fritz Haber Institute of the Max Planck Society) Laurenz Rettig (Fritz Haber Institute of the Max Planck Society) Ralph Ernstorfer (Fritz Haber Institute of the Max Planck Society)
12:45 Lunch break
Lunch break
12:45 - 14:00
14:00 Ab initio methods in materials science and FAIR data (Chair: Matthias Scheffler)
Ab initio methods in materials science and FAIR data (Chair: Matthias Scheffler)
14:00 - 15:30
Contributions

14:00 Knowledge-Based Approaches in Catalysis and Energy Modelling (30 min talk + 15 min discussion) - Karsten Reuter (invited) (FHI Berlin)

14:45 NOMAD – A FAIR Data Sharing Platform for Materials Science (12 min talk + 3 min discussion) - Markus Scheidgen (Humboldt Universität zu Berlin / Fritz Haber Institut der Max Planck Gesellschaft)

15:00 On Software Tools Which Assist Electron Microscopists with Sharing Metadata and Numerical Results in Accordance with the FAIR Data Stewardship Principles (12 min talk + 3 min discussion) - Markus Kühbach

15:15 Approaches to FAIR TEM data (12 min talk + 3 min discussion) - Niels Cautaerts (Max-Planck-Institut für Eisenforschung)
15:30 Wrap up of the BiGmax Workshop
Wrap up of the BiGmax Workshop
15:30 - 16:00