Week of Computational Chemistry and Machine Learning for Chemical Physics and related matters

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CY Cergy Paris Université (Neuville) on June 08-12, 2026

Following the success of the Workshop on computational chemistry and machine learning for chemical physics organized in 2025, the laboratory will host a full week dedicated to computational chemistry and machine learning for chemical physics and related matters.

This week will take place from the 8th to the 12th of June 2026, and will be split in two parts. The first part of the week will take the form of a 2 day-long conference, regrouping researchers in these fields, while the second half of the week will be dedicated to practicals, given by experts, and scientific collaborations for those interested.

Objectives:

Bring together researchers and students interested in computational chemistry and physics.
Present a series of invited talks from experts in the field, covering theoretical foundations, recent developments, and case studies.
Demonstrate the role of computational simulations in bridging theory and experiment.
Introduce emerging trends, including machine learning and AI-driven approaches in computational chemistry and physics.
Foster collaborations and knowledge exchange.

Bring together researchers and students interested in computational chemistry and physics.
Discuss how to impulse a dynamic in this field at CYU and associated partners.
A tutorial session on Quantum Chemical Computations.

Invited Speakers:

Duncan Bossion, University of Rennes
Gunnar Nyman, University Of Gothenburg
Rita Prosmiti, Institute of Fundamental Physics, Madrid
Alejandro Rivero Santamaria, University of Lilles

Schedule:

The schedule communicated now is an early preview of the actual schedule and is subject to evolve. Please check back later for the complete schedule.

Monday, 8th of June, afternoon: Scientific sessions
Tuesday, 9th of June, entire day: Scientific sessions
Wednesday, 10th of June, morning: Scientific sessions
Thursday, 11th of June, entire day: Practicals
Friday, 12th of June, entire day: Practicals

Scientific Organizing Committee:

François Dulieu
Florian Gallier
Dimitrios Kotzinos
Michel Lorin
Sebastien Peralta
Guy Trambly De Laissardière
Llinersy Uranga Pina
Sameera WMC

Location:

Maison internationale de la recherche, Neuville campus
Adress: 1 Rue Descartes, 95000 Neuville-sur-Oise, France

Practical Sessions: (tentative, subject to change)

During the last two days of the week, hands-on tutorial sessions in computational chemistry and machine learning will be held at CY Cergy Paris Université (Neuville). Sessions will be delivered in person and/or online, and are designed for beginners, with step-by-step guidance and practical examples.

The practicals will cover the following topics:

Introduction to computational chemistry
Setting up and running electronic structure calculations
Reaction pathway calculations and thermochemical and kinetic analysis
Running and analysing molecular dynamics simulations
Introduction to machine learning for chemistry
Applying machine learning to chemical data

Registration:

TBD