Description |
The conference will be live-streamed, CLICK HERE to see the playlist.
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:
Preliminary list of Speakers:
Ali Alavi, Max-Planck Stuttgart
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
Marco De Vivo, IIT
Jayashrita Debnath, MPI
Cristoph Dellago, U Vienna
Timothee Devergne, IIT
Davide Donadio, UC Davis
Laura Gagliardi, Chicago
Vanda Glezakou, Oak Ridge National Lab
Xingao Gong, Fudan
Ali Hassanali, ICTP
Barak Hirshberg, Tel Aviv University
Tarak Karmakar, IIT New Delhi
Michael Klein, Temple
Vittorio Limongelli, USI Lugano
Zhipan Liu, Fudan
Roman Martonak, Univerzita Komenského v Bratislave
Carla Molteni, Kings College London
Chris Mundy, PNNL
Haiyang Niu, NPU
Michele Parrinello, IIT Genoa
Simona Parrinello, UCL
Daniele Passerone, EMPA
Pablo Piaggi, CIC nanoGUNE
Giovanni Maria Piccini, U Modena
Daniela Polino, DTI-MEMTi
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
The ICTP Colloquium by Prof. Michele Parrinello (IIT Genoa) is scheduled on Wednesday, 10 September, 2025
The Colloquium will be livestreamed at:
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.
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Conference on Frontiers in Atomistic Simulations: from Physics to Chemistry and Biology | (smr 4098)
Go to day
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08:30 - 09:00
Registration and Administrative formalities
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09:00 - 09:15
CLICK HERE to see the live streaming
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09:00
ICTP Introduction
15'
Speaker: Ali Hassanali (ICTP) Material: Video
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09:00
ICTP Introduction
15'
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09:15 - 14:00
Chair: Alessandro Laio (SISSA) CLICK HERE to see the live streaming
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09:15
Understanding crystallization with ab initio machine learning simulation
30'
Speaker: Pablo Piaggi (CIC nanoGUNE) Material: Abstract
Slides
Video
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09:45
Towards unified representation learning and sampling
30'
Speaker: Pratyush Tiwary (U Maryland) Material: Video
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10:15
Simulation recipes from the Parrinello family cookbook
30'
Speaker: Michele Ceriotti (EPFL) Material: Abstract
Slides
Video
- 10:45 Coffee break 35'
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11:20
Machine-Learned Potentials from Multireference Electronic Structure Calculations for Reaction Dynamics
30'
Speaker: Laura Gagliardi (Chicago) Material: Video
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11:50
Learning to react: transfer and active learning for interatomic potentials
30'
Speaker: Luigi Bonati (IIT) Material: Video
- 12:30 Lunch 1h30'
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09:15
Understanding crystallization with ab initio machine learning simulation
30'
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14:00 - 16:10
Chair: Giovanni Bussi (SISSA) CLICK HERE to see the live streaming
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14:00
A Symphony of Motion in Heterogeneous Catalysis: Moving Beyond the Active Site Paradigm
30'
Speaker: Umberto Raucci (IIT) Material: Video
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14:30
Automatic Reaction Discovery by Biasing Deep-Learned Skewed Distributions
30'
Speaker: Giovanni Maria Piccini (U Modena) Material: Abstract
Video
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15:00
Data-efficient Deep Potential for Enhanced Sampling Simulations of Complex Systems
30'
Speaker: Tarak Karmakar (IIT New Delhi) Material: Video
- 15:30 Coffee break 40'
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14:00
A Symphony of Motion in Heterogeneous Catalysis: Moving Beyond the Active Site Paradigm
30'
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16:10 - 17:40
Chair: Giulia Galli (The University of Chicago) CLICK HERE to see the live streaming
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16:10
Computer Simulations for Better Solar Cells
30'
Speaker: Ursula Roethlisberger (EPFL) Material: Abstract
Video
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16:40
Structure, dynamics and photochemistry at ice surfaces
30'
Speaker: Davide Donadio (UC Davis) Material: Video
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17:10
Modeling electrified oxide-electrolyte interfaces using machine learning simulations
30'
Speaker: Annabella Selloni (Princeton)
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16:10
Computer Simulations for Better Solar Cells
30'
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08:30 - 09:00
Registration and Administrative formalities
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09:00 - 14:00
Chair: Vittorio Limongelli (USI Lugano) CLICK HERE to see the live streaming
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09:00
Pushing the Frontier of Coarse-grained Modeling
30'
Speaker: Greg Voth (U Chicago) Material: Video
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09:30
Integrating Unbiased Path Sampling with Biased Enhanced Sampling for Rare-event Kinetics
30'
Speaker: Dhiman Ray (U Oregon) Material: Abstract
Slides
Video
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10:00
Molecular transport phenomena with metadynamics and beyond
30'
Speaker: Matteo Ceccarelli (U Cagliari) Material: Video
- 10:30 Coffee break 40'
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11:10
The Unseen Architect: How Water Shapes Biomolecular Processes
30'
Speaker: Valerio Rizzi (U Geneva) Material: Video
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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) Material: Video
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12:10
Modeling biomolecular structure and interactions in cellular condensates
30'
Speaker: Alessandro Barducci (CNRS) Material: Video
- 12:40 Lunch 1h20'
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09:00
Pushing the Frontier of Coarse-grained Modeling
30'
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14:00 - 18:10
Chair: Francesco Gervasio (University of Geneva) CLICK HERE to see the live streaming
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14:00
Integrative structural biology in the era of Artificial Intelligence
30'
Speaker: Max Bonomi (CNRS) Material: Video
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14:30
Brain injury and cancer, two sides of the same coin?
30'
Speaker: Simona Parrinello (UCL) Material: Video
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15:00
Making sense of biomolecular trajectories in the exascale era
30'
Speaker: Jayashrita Debnath (MPI) Material: Video
- 15:30 Coffee break 40'
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16:10
Enhanced sampling of dynamical trajectories, with and without machine learning
30'
Speaker: Cristoph Dellago (U Vienna) Material: Abstract
Video
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16:40
From Stability to Dissociation: Elucidating Unbinding Kinetics of Protein-Protein Complexes via Atomistic Simulations
30'
Speaker: Omar Valsson (U North Texas) Material: Video
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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
Video
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17:40
Slow dynamical modes from static averages
30'
Speaker: Timothee Devergne (Istituto Italiano di Tecnologia) Material: Abstract
Slides
Video
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14:00
Integrative structural biology in the era of Artificial Intelligence
30'
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09:00 - 14:00
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09:00 - 14:00
Chair: Xingao Gong (Fudan University) CLICK HERE to see the live streaming
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09:00
Molecular simulations of heterogeneous catalysts under industrial conditions
30'
Speaker: Daniela Polino (University of Applied Sciences and Arts of Southern Switzerland) Material: Abstract
Video
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09:30
Machine Learning Potentials for Phase Change Materials for Electronic Memories
30'
Speaker: Marco Bernasconi (U Milano-Bicocca) Material: Abstract
Slides
Video
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10:00
Needles or Platelets? How Temperature Shapes Ice Crystals
30'
Speaker: Carla Molteni (Kings College London) Material: Video
- 10:30 Coffee break 40'
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11:10
Avoiding Rare Events: Insights into the Polymorphism of Molecular Crystals Without Sampling Phase Transitions
30'
Speaker: Matteo Salvalaglio (UCL) Material: Video
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11:40
Redox Versatility of [4Fe-4S] Clusters: A Computational and Statistical Inquiry
30'
Speaker: Simone Raugei (PNNL) Material: Abstract
Video
- 12:10 Lunch 1h50'
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09:00
Molecular simulations of heterogeneous catalysts under industrial conditions
30'
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14:00 - 16:00
Chair: Carmen Rovira (University of Barcelona) CLICK HERE to see the live streaming
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14:00
Heat transport, ungauged
30'
Speaker: Stefano Baroni (SISSA) Material: Slides
Video
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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
Video
- 15:00 Coffee break 1h0'
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14:00
Heat transport, ungauged
30'
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16:00 - 19:00
ICTP Colloquium by Prof. Michele Parrinello (IIT Genoa)
Chair: Sandro Scandolo (ICTP) The Colloquium will be live-streamed, CLICK HERE to see the livestreaming Click here to see the ICTP Colloquium by Prof. Michele Parinello (IIT Genoa) web page
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16:00
Introduction from the Abdus Salam ICTP
5'
Speaker: Atish Dabholkar (Director of ICTP) Material: Video
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16:05
The weird and wonderful World of Catalysis and how I got there
1h25'
Speaker: Michele Parrinello (IIT Genoa) Material: Abstract
Link to video recording
- 17:30 Group photo & Refreshments 1h30'
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16:00
Introduction from the Abdus Salam ICTP
5'
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17:30 - 19:00
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17:30
Poster session
1h30'
Material: Booklet
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17:30
Poster session
1h30'
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09:00 - 14:00
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09:00 - 14:00
Chair: Paolo Carloni (FZJ) CLICK HERE to see the live streaming
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09:00
Homage to Seymour Cray: Architect and Builder of Supercomputers
30'
Speaker: Michael Klein (Temple) Material: Abstract
Video
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09:30
Understanding phase transition in materials through machine learning aided molecular simulation
30'
Speaker: Haiyang Niu (NPU) Material: Video
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10:00
What is the difference of the thermodynamics of a crystal under hydrostatic stress and a liquid?
30'
Speaker: Michiel Sprik (Cambridge) Material: Slides
Video
- 10:30 Coffee break 40'
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11:10
Uncovering Kinetic Pathways of Pressure-Induced Structural Phase Transitions by Metadynamics
30'
Speaker: Roman Martonak (Univerzita Komenského v Bratislave) Material: Video
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11:40
Combining real-space and orbital-space concepts in quantum chemistry
30'
Speaker: Ali Alavi (Max-Planck Stuttgart) Material: Video
- 12:10 Lunch 1h50'
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09:00
Homage to Seymour Cray: Architect and Builder of Supercomputers
30'
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14:00 - 18:00
Chair: Roberto Car (Princeton) CLICK HERE to see the live streaming
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14:00
From Global Potential Energy Surface to Generalized Global Neural Network Potential:A Path to AGI in Chemistry
30'
Speaker: Zhipan Liu (Fudan) Material: Video
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14:30
Enhanced sampling and ML potentials applied to surface chemistry from the lab next door
30'
Speaker: Daniele Passerone (EMPA) Material: Slides
Video
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15:00
Universal Machine Learning Kohn-Sham Hamiltonian and its application
30'
Speaker: Xingao Gong (Fudan) Material: Video
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15:30
Beyond the Debye-Hückel Limit: Towards a General Theoretical Framework for Concentrated Electrolytes
30'
Speaker: Chris Mundy (PNNL) Material: Video
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16:00
Poster session & Get-together drink
1h30'
Material: Booklet
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14:00
From Global Potential Energy Surface to Generalized Global Neural Network Potential:A Path to AGI in Chemistry
30'
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09:00 - 14:00
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09:00 - 13:00
Chair: Erio Tosatti (ICTP) CLICK HERE to see the live streaming
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09:00
Ab-initio Molecular Dynamics of Ferroelectrics
30'
Speaker: Roberto Car (Princeton) Material: Video
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09:30
Quantum Light–Matter Effects in Chemistry: An Ab Initio QEDFT Approach
30'
Speaker: Angel Rubio (Flatiron Institute, Max-Planck Hamburg) Material: Slides
Video
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10:00
PLUMED: A community project for enhanced sampling
30'
Speaker: Gareth Tribello (Queens Belfast University) Material: Abstract
Video
- 10:30 Coffee break 40'
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11:10
Towards fully dynamical docking via molecular dynamics and related methods
30'
Speaker: Andrea Cavalli (CECAM, EPFL) Material: Video
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11:40
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
Video
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12:10
Concluding Words
5'
Speaker: Michael Klein (Temple)
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09:00
Ab-initio Molecular Dynamics of Ferroelectrics
30'
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09:00 - 13:00