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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:
Seyed Ali Alavi, Max-Planck Stuttgart
Wanda Andreoni, EPFL
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
Haiyang 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.

Material

Conference on Frontiers in Atomistic Simulations: from Physics to Chemistry and Biology | (smr 4098)
Go to day
  • Monday, 8 September 2025
    • 08:30 - 09:00 Registration and Administrative formalities
    • 09:00 - 09:15
      • 09:00 ICTP Introduction 15'
        Speaker: Ali Hassanali (ICTP)
    • 09:15 - 14:00 
      Chair: Alessandro Laio (SISSA)
      • 09:15 Understanding crystallization with ab initio machine learning simulation 30'
        Speaker: Pablo Piaggi (CIC nanoGUNE)
        Material: Abstract
      • 09:45 Towards unified representation learning and sampling 30'
        Speaker: Pratyush Tiwary (U Maryland)
      • 10:15 Simulation recipes from the Parrinello family cookbook 30'
        Speaker: Michele Ceriotti (EPFL)
        Material: Abstract
      • 10:45 Coffee break 35'
      • 11:20 Machine-Learned Potentials from Multireference Electronic Structure Calculations for Reaction Dynamics 30'
        Speaker: Laura Gagliardi (Chicago)
      • 11:50 Learning to react: transfer and active learning for interatomic potentials 30'
        Speaker: Luigi Bonati (IIT)
      • 12:30 Lunch 1h30'
    • 14:00 - 18:10 
      Chair: Giovanni Bussi (SISSA)
      • 14:00 A Symphony of Motion in Heterogeneous Catalysis: Moving Beyond the Active Site Paradigm 30'
        Speaker: Umberto Raucci (IIT)
      • 14:30 Automatic Reaction Discovery by Biasing Deep-Learned Skewed Distributions 30'
        Speaker: Giovanni Maria Piccini (U Modena)
        Material: Abstract
      • 15:00 Data-efficient Deep Potential for Enhanced Sampling Simulations of Complex Systems 30'
        Speaker: Tarak Karmakar (IIT New Delhi)
      • 15:30 Coffee break 40'
      • 16:10 Making sense of biomolecular trajectories in the exascale era 30'
        Speaker: Jayashrita Debnath (MPI)
      • 16:40 Modeling electrified oxide-electrolyte interfaces using machine learning simulations 30'
        Speaker: Annabella Selloni (Princeton)
      • 17:10 Structure, dynamics and photochemistry at ice surfaces 30'
        Speaker: Davide Donadio (UC Davis)
  • Tuesday, 9 September 2025
    • 09:00 - 14:00 
      Chair: Vittorio Limongelli (USI Lugano)
      • 09:00 Pushing the Frontier of Coarse-grained Modeling 30'
        Speaker: Greg Voth (U Chicago)
      • 09:30 Integrating Unbiased Path Sampling with Biased Enhanced Sampling for Rare-event Kinetics 30'
        Speaker: Dhiman Ray (U Oregon)
        Material: Abstract
      • 10:00 Molecular transport phenomena with metadynamics and beyond 30'
        Speaker: Matteo Ceccarelli (U Cagliari)
      • 10:30 Coffee break 40'
      • 11:10 The Unseen Architect: How Water Shapes Biomolecular Processes 30'
        Speaker: Valerio Rizzi (U Geneva)
      • 11:40 Fast and Accurate Absolute Binding Free Energies of Ligand–Protein/RNA Complexes: From L-ABF to L-ABF-OPES 30'
        Speaker: Narjes Ansari (Qubit Pharmaceutical)
      • 12:10 Modeling biomolecular structure and interactions in cellular condensates 30'
        Speaker: Alessandro Barducci (CNRS)
      • 12:40 Lunch 1h20'
    • 14:00 - 18:10 
      Chair: Francesco Gervasio (University of Geneva)
      • 14:00 Integrative structural biology in the era of Artificial Intelligence 30'
        Speaker: Max Bonomi (CNRS)
      • 14:30 TBA 30'
        Speaker: Simona Parrinello (UCL)
      • 15:00 Avoiding Rare Events: Insights into the Polymorphism of Molecular Crystals Without Sampling Phase Transitions 30'
        Speaker: Matteo Salvalaglio (UCL)
      • 15:30 Coffee break 40'
      • 16:10 TBA 30'
        Speaker: Cristoph Dellago (U Vienna)
      • 16:40 From Stability to Dissociation: Elucidating Unbinding Kinetics of Protein-Protein Complexes via Atomistic Simulations 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 Electronic stopping in liquid water, vapor, ice, and DNA from TDDFT 30'
        Speaker: Jorge Kohanoff (Universidad Politecnica de Madrid)
  • Wednesday, 10 September 2025
    • 09:00 - 14:00 
      Chair: Xingao Gong (Fudan University)
      • 09:00 TBA 30'
      • 09:30 Machine Learning Potentials for Phase Change Materials for Electronic Memories 30'
        Speaker: Marco Bernasconi (U Milano-Bicocca)
        Material: Abstract
      • 10:00 Needles or Platelets? How Temperature Shapes Ice Crystals 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 - 16:00 
      Chair: Carmen Rovira (University of Barcelona)
      • 14:00 TBA 30'
        Speaker: Stefano Baroni (SISSA)
      • 14:30 Effect of Collective Dynamics and Anharmonicity on Entropy in Heterogenous Catalysis: Building the Case for Advanced Molecular Simulations 30'
        Speaker: Roger Rousseu (Oak Ridge National Lab)
        Material: Abstract
      • 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 - 14:00 
      Chair: Paolo Carloni (FZJ)
      • 09:00 Homage to Seymour Cray: Architect and Builder of Supercomputers 30'
        Speaker: Michael Klein (Temple)
        Material: Abstract
      • 09:30 Understanding phase transition in materials through machine learning aided molecular simulation 30'
        Speaker: Haiyang Niu (NPU)
      • 10:00 What is the difference of the thermodynamics of a crystal under hydrostatic stress and a liquid? 30'
        Speaker: Michiel Sprik (Cambridge)
      • 10:30 Coffee break 40'
      • 11:10 Uncovering Kinetic Pathways of Pressure-Induced Structural Phase Transitions by Metadynamics 30'
        Speaker: Roman Martonak (Univerzita Komenského v Bratislave)
      • 11:40 TBA 30'
        Speaker: Seyed Ali Alavi (Max-Planck Stuttgart)
      • 12:10 Lunch 1h50'
    • 14:00 - 17:30 
      Chair: Alessandra Magistrato (SISSA)
      • 14:00 From Global Potential Energy Surface to Generalized Global Neural Network Potential：A Path to AGI in Chemistry 30'
        Speaker: Zhipan Liu (Fudan)
      • 14:30 Enhanced sampling and ML potentials applied to surface chemistry from the lab next door 30'
        Speaker: Daniele Passerone (EMPA)
      • 15:00 TBA 30'
        Speaker: Xingao Gong (Fudan)
      • 15:30 Coffee break 40'
      • 16:10 Beyond the Debye-Hückel Limit: Towards a General Theoretical Framework for Concentrated Electrolytes 30'
        Speaker: Chris Mundy (PNNL)
      • 16:40 TBA 30'
    • 17:30 - 19:30
      • 17:30 Poster session 1h30'
  • Friday, 12 September 2025
    • 09:00 - 13:00 
      Chair: To Be Announced
      • 09:00 Ab-initio Molecular Dynamics of Ferroelectrics 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 Quantum Light–Matter Effects in Chemistry: An Ab Initio QEDFT Approach 30'
        Speaker: Angel Rubio (Flatiron Institute, Max-Planck Hamburg)
      • 11:40 Towards fully dynamical docking via molecular dynamics and related methods 30'
        Speaker: Andrea Cavalli (CECAM, EPFL)
      • 12:10 Machine-learned approaches to study the dynamic fluctuations local structure of actinides in molten salts 30'
        Speaker: Vanda Glezakou (Oak Ridge National Lab)
        Material: Abstract
      • 12:40 Concluding Words 5'
        Speaker: Ali Hassanali (ICTP)
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