About
Mixed-Gen Season 1
Session 6 - Activated Events
3 June 2021, 15:00–19:00 CEST
Alessandro Laio - SISSA, Trieste
Estimating the free energy: from enhanced sampling to manifold learning
Matej Badin - SISSA, Trieste and Comenius University
Nucleating different coordination in crystal under pressure: Study of B1-B2 transition in NaCl by metadynamics
Eugen Hruska - Emory University
Benchmarking the accuracy of free energy landscapes generated by adaptive sampling strategies
Isabell Louise Grothaus - University Bremen
N-glycan conformers explored by enhanced sampling and machine learning
Session 5 - Machine Learning
6 May 2021, 15:00–19:00 CEST
Michele Ceriotti - EPFL, Lausanne
The thin line between physics and data
Dávid Péter Kovács - University of Cambridge
Atomic Cluster Expansion force fields for organic molecules: evaluation beyond RMSE
Yasemin Bozkurt Varolgünes - MPI for Polymer Research
Automated identification of collective variables and metastable states from molecular dynamics data
Session 4 - Data Driven Science
8 April 2021, 15:00–19:00 CEST
Claudia Draxl - Humboldt University Berlin
From data to knowledge
Adam Hospital - IRB Barcelona
BioExcel-CV19: a database of COVID-19 related Molecular Dynamics trajectories
Pierre-Paul De Breuck - Université Catholique de Louvain
MODNet: accurate and interpretable property predictions for limited materials datasets by feature selection and joint-learning
Session 3 - Quantum Monte Carlo
25 March 2021, 15:00–19:00 CET
David Ceperley - University of Illinois Urbana-Champaign
Simulating quantum systems
Juha Tiihonen - Oak Ridge National Laboratory
Prospects of Forces and Geometry Optimization with Quantum Monte Carlo
Michele Ruggeri - CNRS, Maison de la Simulation
Quantum Monte Carlo determination of the principal Hugoniot of deuterium
Session 2 - Active Matter
4 March 2021, 15:00–19:00 CET
Julia Yeomans - University of Oxford
Phase field models for mechanobiology
Bruno Ventejou - CEA Saclay
Chirality disorder in the Vicsek model
Supriya Bajpai - IITB-Monash Research Academy
Cell motility and polarity controls notch signaling pathway patterns in active tissues
