Conference on Frontiers in Atomistic Simulations: from Physics to Chemistry and Biology

Administration

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:
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

Abstract Templates Poster

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 - 18:10

09:00 ICTP Introduction 10'

Speaker: Ali Hassanali (ICTP)

09:10 Understanding crystallization with ab initio machine learning simulation 30'

Speaker:	Pablo Piaggi (CIC nanoGUNE)
Material:	Abstract

09:40 Towards unified representation learning and sampling 30'

Speaker: Pratyush Tiwary (U Maryland)
10:10 Simulation recipes from the Parrinello family cookbook 30'

Speaker: Michele Ceriotti (EPFL)
10:40 Coffee break 40'
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 TBA 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 TBA 30'

Speaker: Jayashrita Debnath (MPI)
16:40 Modeling electrified oxide-electrolyte interfaces using machine learning simulations 30'

Speaker: Annabella Selloni (Princeton)
17:10 TBA 30'

Speaker: Davide Donadio (UC Davis)

Tuesday, 9 September 2025

09:00 - 18:10

09:00 Pushing the Frontier of Coarse-grained Modeling 30'

Speaker: Greg Voth (U Chicago)
09:30 TBA 30'

Speaker: Dhiman Ray (U Oregon)
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 TBA 30'

Speaker: Narjes Ansari (Qubit Pharmaceutical)
12:10 TBA 30'

Speaker: Alessandro Barducci (CNRS)
12:40 Lunch 1h20'
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 TBA 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 - 16:00

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 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 - 19:30
  - 09:00 TBA 30'
    
    Speaker: Michael Klein (Temple)
  - 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 TBA 30'
    
    Speaker: Roman Martonak (Univerzita Komenského v Bratislave)
  - 11:40 TBA 30'
  - 12:10 Lunch 1h50'
  - 14:00 TBA 30'
    
    Speaker: Zhipan Liu (Fudan)
  - 14:30 TBA 30'
    
    Speaker: Daniele Passerone (EMPA)
  - 15:00 TBA 30'
    
    Speaker: Xingao Gong (Fudan)
  - 15:30 Coffee break 40'
  - 16:10 TBA 30'
    
    Speaker: Chris Mundy (PNNL)
  - 16:40 TBA 30'
    
    Speaker: Francois Gygi (UC Davis)
  - 17:30 Poster session 1h30'

Friday, 12 September 2025

09:00 - 13:00

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 TBA 30'

Speaker: Andrea Cavalli (CECAM, EPFL)
12:10 TBA 30'

Speaker: Vanda Glezakou (Oak Ridge National Lab)