IT4I & CATRIN Workshop: Synergies in HPC and AI

Thursday 4 Nov 2021, 11:00 → 16:00 UTC

atrium

Michal Otyepka (IT4Innovations), Tomáš Kozubek (IT4Innovations)

This workshop is intended for employees of IT4Innovations and CATRIN to  introduce the centers to each other. This workshop is dedicated to finding synergies in the fields of HPC and AI.

Presentations

CATRIN

1. Piotr Blonski: Materials design for single atom magnets and single atom catalysts
2. Miroslav Medveď: Computational photochemistry with a focus on molecular photoswitches
3. Pavel Banáš: Force field development for simulations of nucleic acids
4. Michal Langer: Multi-approach modelling of carbon dots
5. Markéta Paloncýová: Ionizable lipids in lipid nanoparticles for nucleic acid delivery
6. Petr Lazar: Exploring various aspects of adsorption of molecule on two-dimensional materials

 

IT4I & IOCB

1. Stanislav Böhm: Applied ML and HPC
2. Maximilián Lamanec: Non-symmetric distribution of electron density at Br atom (sigma-hole) in tetrakis(4-bromophenyl) methane
3. Dana Nachtigallová: Modeling of photocatalytic water splitting on TiO2 surface
4. Stanislav Paláček: The use of artificial neural networks in the modeling of molecular interactions
5. Dagmar Zaoralová: Modeling of graphene-based single atom catalysts
6. Pavel Praks:  AI modelling of decarbonisation technologies: gasification of biomass and communal waste

For detailed programme see Timetable.

Acknowledgements

This event is supported by the Ministry of Education, Youth and Sports of the Czech Republic through the e-INFRA CZ (ID:90140). 

 

11:00 → 12:00 Lunch

12:00 → 12:15 Materials design for single atom magnets and single atom catalysts

Speaker: Piotr Blonski (CATRIN)

12:15 → 12:30 Computational photochemistry with a focus on molecular photoswitches

Speaker: Miroslav Medveď (CATRIN)

12:30 → 12:45 Force field development for simulations of nucleic acids

Speaker: Pavel Banáš (CATRIN)

12:45 → 13:00 Multi-approach modelling of carbon dots

Speaker: Michal Langer

13:00 → 13:15 Ionizable lipids in lipid nanoparticles for nucleic acid delivery

Speaker: Markéta Paloncýová (CATRIN)

13:15 → 13:30 Exploring various aspects of adsorption of molecule on two-dimensional materials

Speaker: Petr Lazar (CATRIN)

13:30 → 13:45 Coffee Break

13:45 → 14:00 Applied ML and HPC

Speaker: Stanislav Böhm (IT4I)

14:00 → 14:15 Non-symmetric distribution of electron density at Br atom in tetrakis(4-bromophenyl) methane

Speaker: Maximilián Lamanec (IOCB)

14:15 → 14:30 Modeling of photocatalytic water splitting on TiO2 surface

Speaker: Dana Nachtigallová (IOCB)

14:30 → 14:45 The use of artificial neural networks in the modeling of molecular interactions

Speaker: Stanislav Paláček (IT4I)

14:45 → 15:00 Modeling of graphene-based single atom catalysts

Speaker: Dana Zaoralová (IOCB)

15:00 → 15:15 AI modelling of decarbonisation technologies: gasification of biomass and communal waste

Speaker: Pavel Praks (IT4I)

15:15 → 16:00 Discussion, Infrastructure tour