Agenda
2 May 2023 | 1:00 pm – 2:00 pm
Registration
2 May 2023 | 2:00 pm – 2:15 pm
Opening and Welcome
Rebecca Wade (HITS)Tilmann Gneiting (HITS Scientific Director)
2 May 2023 | 2:15 pm – 4:00 pm
Session 1 – Chair: Frauke Graeter (HITS)
2 May 2023 | 2:15 pm – 2:55 pm
Session 1/Talk 1: Olexandr Isayev
“Discovering chemistry with a transferable reactive machine learning potential”
2 May 2023 | 2:55 pm – 3:35 pm
Session 1/Talk 2: Tristan Bereau
“The role of coarse-graining in molecular discovery”
2 May 2023 | 3:35 pm – 3:55 pm
Session 1/Short presentation:
“Correlation-based feature selection to identify functional dynamics in proteins” Gerhard Stock, Institute of Physics, University of Freiburg
2 May 2023 | 4:00 pm – 4:30 pm
Coffee break
2 May 2023 | 4:30 pm – 6:10 pm
Session 2 – Chair: Andreas Dreuw (IWR)
2 May 2023 | 4:30 pm – 5:10 pm
Session 2/Talk 1: Sereina Riniker
“Learning Physical Interactions for Molecular Dynamics Simulations”
2 May 2023 | 5:10 pm – 5:50 pm
Session 2/Talk 2: Yousung Jung
“Machine-Enabled Chemical Structure-Property-Synthesizability Predictions”
2 May 2023 | 5:50 pm – 6:10 pm
Session 2/Short presentation:
“Electrostatic embedding of Machine Learning potentials” Kirill Zinovjev, Universidad de Valencia