Scientific Calendar Event



Description
The call for applications is open, please click on "Apply here" on the left, in order to submit your application
 

This workshop gathers global experts to advance atomistic simulation methods and explore frontier applications in physical and chemical sciences. It features an interdisciplinary mix of topics, including physics, chemistry, biology, and engineering, fostering collaboration and innovation.
 

Topics:
  • Classical and First Principles Molecular Dynamics to study complex chemical and biological problems ranging from chemistry at interfaces to enzyme catalysis in proteins and drug discovery
  • Methods Development in Enhanced Sampling/Rare events
  • Application of Enhanced Sampling Methods to tackle complex problems in physics, chemistry and biology
  • Development and Application of Machine Learning Potentials
  • Machine-Learning techniques for automatic/agnostic discovery or reaction coordinates/order parameters

Preliminary list of Speakers:
Narjes Ansari, Qubit Pharmaceutical
Alessandro Barducci, CNRS
Stefano Baroni, SISSA
Joerg Behler, Bochum
Marco Bernasconi, U Milano-Bicocca
Luigi Bonati, IIT
Max Bonomi, CNRS
Roberto Car, Princeton
Andrea Cavalli, CECAM, EPFL
Matteo Ceccarelli, U Cagliari
Michele Ceriotti, EPFL
Jayashrita Debnath, MPI
Cristoph Dellago, U Vienna
Davide Donadio, UC Davis
Laura Gagliardi, Chicago
Vanda Glezakou, Oak Ridge National Lab
Francois Gygi, UC Davis
Barak Hirshberg, Tel Aviv University
Tarak Karmakar, IIT New Delhi
Michael Klein, Temple
Jorge Kohanoff, Universidad Politecnica de Madrid
Zhipan Liu, Fudan
Roman Martonak, Univerzita Komenského v Bratislave
Carla Molteni, Kings College London
Chris Mundy, PNNL
Hayiang Niu, NPU
Simona Parrinello, UCL
Daniele Passerone, EMPA
Pablo Piaggi, CIC nanoGUNE
Giovanni Maria Piccini, U Modena
Maria Ramos, U Porto
Umberto Raucci, IIT
Simone Raugei, PNNL
Dhiman Ray, U Oregon
Valerio Rizzi, U Geneva
Ursula Roethlisberger, EPFL
Roger Rousseu, Oak Ridge National Lab
Angel Rubio, Flatiron Institute, Max-Planck Hamburg
Matteo Salvalaglio, UCL
Annabella Selloni, Princeton
Michiel Sprik, Cambridge
Pratyush Tiwary, U Maryland
Gareth Tribello, Queens Belfast University
Omar Valsson, U North Texas
Greg Voth, U Chicago
Wan-Jian Yin, Soochow University


Research abstracts: In the application form, all applicants may submit a brief research abstract for a poster presentation. Please use ICTP templates available for download here or below under 'Material'.
 
Grants: A limited number of grants are available to support the attendance of selected participants, with priority given to participants from developing countries. There is no registration fee.

Go to day
  • Monday, 8 September 2025
    • 08:30 - 09:00 Registration and Administrative formalities
    • 09:00 - 18:00
      • 09:00 ICTP Introduction 10'
        Speaker: Ali Hassanali (ICTP)
      • 09:10 Four Generations of High-Dimensional Neural Network Potentials 30'
        Speaker: Joerg Behler (Bochum)
      • 09:40 TBA 30'
        Speaker: Pablo Piaggi (CIC nanoGUNE)
      • 10:10 Towards unified representation learning and sampling 30'
        Speaker: Pratyush Tiwary (U Maryland)
      • 10:40 Coffee break 40'
      • 11:20 TBA 30'
        Speaker: Michele Ceriotti (EPFL)
      • 11:50 TBA 30'
        Speaker: Laura Gagliardi (Chicago)
      • 12:30 Lunch 1h30'
      • 14:00 TBA 30'
        Speaker: Luigi Bonati (IIT)
      • 14:30 TBA 30'
        Speaker: Umberto Raucci (IIT)
      • 15:00 Automatic Reaction Discovery by Biasing Deep-Learned Skewed Distributions 30'
        Speaker: Giovanni Maria Piccini (U Modena)
        Material: Abstract
      • 15:30 Coffee break 40'
      • 16:10 Data-efficient Deep Potential for Enhanced Sampling Simulations of Complex Systems 30'
        Speaker: Tarak Karmakar (IIT New Delhi)
      • 16:40 TBA 30'
        Speaker: Jayashrita Debnath (MPI)
      • 17:10 TBA 30'
        Speaker: Zhipan Liu (Fudan)
      • 17:40 Buffer / Announcements 20'
  • Tuesday, 9 September 2025
    • 09:00 - 18:10
      • 09:00 TBA 30'
        Speaker: Andrea Cavalli (CECAM, EPFL)
      • 09:30 TBA 30'
        Speaker: Dhiman Ray (U Oregon)
      • 10:00 TBA 30'
        Speaker: Matteo Ceccarelli (U Cagliari)
      • 10:30 Coffee break 40'
      • 11:10 TBA 30'
        Speaker: Valerio Rizzi (U Geneva)
      • 11:40 TBA 30'
        Speaker: Narjes Ansari (Qubit Pharmaceutical)
      • 12:10 TBA 30'
        Speaker: Alessandro Barducci (CNRS)
      • 12:40 Lunch 1h20'
      • 14:00 TBA 30'
        Speaker: Max Bonomi (CNRS)
      • 14:30 TBA 30'
        Speaker: Davide Donadio (UC Davis)
      • 15:00 TBA 30'
        Speaker: Matteo Salvalaglio (UCL)
      • 15:30 Coffee break 40'
      • 16:10 TBA 30'
        Speaker: Cristoph Dellago (U Vienna)
      • 16:40 TBA 30'
        Speaker: Omar Valsson (U North Texas)
      • 17:10 Have you tried turning it off and on again? Stochastic resetting for enhanced sampling 30'
        Speaker: Barak Hirshberg (Tel Aviv University)
        Material: Abstract
      • 17:40 TBA 30'
        Speaker: Vanda Glezakou (Oak Ridge National Lab)
  • Wednesday, 10 September 2025
    • 09:00 - 16:00
      • 09:00 TBA 30'
        Speaker: Greg Voth (U Chicago)
      • 09:30 TBA 30'
        Speaker: Marco Bernasconi (U Milano-Bicocca)
      • 10:00 TBA 30'
        Speaker: Carla Molteni (Kings College London)
      • 10:30 Coffee break 40'
      • 11:10 TBA 30'
        Speaker: Ursula Roethlisberger (EPFL)
      • 11:40 TBA 30'
        Speaker: Simone Raugei (PNNL)
      • 12:10 Lunch 1h50'
      • 14:00 TBA 30'
        Speaker: Stefano Baroni (SISSA)
      • 14:30 TBA 30'
        Speaker: Roger Rousseu (Oak Ridge National Lab)
      • 15:00 Coffee break 1h0'
    • 16:00 - 17:30
      • 16:00 Colloquium 1h30'
        Speaker: Michele Parrinello (IIT Genoa)
    • 17:30 - 19:00
      • 17:30 Poster session 1h30'
  • Thursday, 11 September 2025
    • 09:00 - 19:10
      • 09:00 TBA 30'
        Speaker: Michiel Sprik (Cambridge)
      • 09:30 TBA 30'
        Speaker: Roman Martonak (Univerzita Komenského v Bratislave)
      • 10:00 TBA 30'
      • 10:30 Coffee break 40'
      • 11:10 Modeling electrified oxide-electrolyte interfaces using machine learning simulations 30'
        Speaker: Annabella Selloni (Princeton)
      • 11:40 TBA 30'
        Speaker: Daniele Passerone (EMPA)
      • 12:10 Lunch 1h50'
      • 14:00 TBA 30'
        Speaker: Xingao Gong (Fudan)
      • 14:30 TBA 30'
        Speaker: Chris Mundy (PNNL)
      • 15:00 TBA 30'
        Speaker: Jorge Kohanoff (Universidad Politecnica de Madrid)
      • 15:30 Coffee break 40'
      • 16:10 TBA 30'
        Speaker: Francois Gygi (UC Davis)
      • 16:40 TBA 30'
        Speaker: Hayiang Niu (NPU)
      • 17:10 Poster session 1h30'
  • Friday, 12 September 2025
    • 09:00 - 13:00
      • 09:00 TBA 30'
        Speaker: Roberto Car (Princeton)
      • 09:30 Inverse Materials Design Enabled by Universal Machine Learning Potential 30'
        Speaker: Wan-Jian Yin (Soochow University)
      • 10:00 PLUMED: A community project for enhanced sampling 30'
        Speaker: Gareth Tribello (Queens Belfast University)
        Material: Abstract
      • 10:30 Coffee break 40'
      • 11:10 TBA 30'
        Speaker: Angel Rubio (Flatiron Institute, Max-Planck Hamburg)
      • 11:40 TBA 30'
      • 12:10 TBA 30'