Mixed-Gen

We have imagined a series of on-line sessions to enable simulators young in years or at heart to meet and discuss in these unusual times. Our main goal is to provide a venue for PhD students and young researchers to share their work, get expert feedback and have an opportunity to strengthen their scientific relations within the CECAM community.

Each session will have two parts. In the first, an experienced scientist will present an advanced topic in different areas of simulation and modelling, followed by two young members of the community describing their work in the same area. In the second part, we shall move to a virtual poster session where more PhD students and researchers in their first post-doc will present pertinent projects to the session’s speaker and other expert guests that will join us to interact and share their thoughts on exciting new science.

Still working on the refreshments problem…but hope you’ll like the idea and be our guests even in the absence of a buffet!

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

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

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