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

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

Session 1 - Activated events

28 January 2021, 15:00–19:00 CET

Christoph Dellago - University of Vienna
Bridging time scales in molecular simulations

Luigi Bonati -ETH, Zurich
Training collective variables for enhanced sampling via neural network based discriminant analysis

Yanyan Liang - ICAMS, Ruhr-Universität Bochum
Identification of a multi-dimensional reaction coordinate for crystal nucleation in Ni3Al