Symposium on Materials Theory, driven by Aphrodite, ab initio Computations, and Artificial Intelligence

Paphos, Cyprus, November 5 – 9, 2024 



Scope of the Symposium

The AI3-2024 symposium covers recent advancements in ab initio theories for condensed matter science and materials research. A focus lies on the marriage of these theories with novel symbolic and statistical artificial intelligence approaches.

The Symposium is aimed at graduate students and postdocs working in the wider field of our NOMAD activities.


The symposium is organized by MS1P e.V. (Molecular Simulations from First Principles). 


Scientific Organization of the Symposium:
  • Lucas Foppa
  • Matthias Scheffler
  • Marios Zacharias
Local Organization of the Symposium:
Location/ Accommodation

The Symposium will take place at Aliathon Resort in Paphos/ Cyprus.

Conference Fee (*)

Early Bird Fee (payment on or before April 26, 2024):

  • Double room: 575.00 Euro/person
  • Single room:  750.00 Euro/person  

Regular Fee (payment after April 26, 2024):

  • Double room: 675.00 Euro/person
  • Single room: 850.00 Euro/person

(*) This fee includes lodging, full board from dinner on Tuesday to breakfast on Saturday, an excursion/conference dinner and all the conference material and facilities.


Keynote Speakers
  • Volker Blum (Mechanical Engineering and Materials Science at Duke University, Durham, USA)
    Accurate Computational Materials Science for Real-Word Materials - FHI-aims and its Software Ecosystem
  • Mario Boley (Faculty of Information Technology at Monash University, Melbourne, Australia)
    From Prediction to Action: Critical Role of Performance Estimation for Machine-Learning-Driven Materials Discovery
  • Stefano Curtarolo (Mechanical Engineering and Materials Science at Duke University, Durham, USA)
    Disordered enthalpy–entropy descriptor for high-entropy ceramics discovery
  • Aaron Kelly (MPI for the Structure and Dynamics of Matter, Hamburg, Germany)
    Quantum Quality with Classical Cost: Ab Initio Nonadiabatic Dynamics Simulations using the Mapping Approach to Surface Hopping 
  • Ray Miyazaki (Catalysis Theory Research Division Institute for Catalysis, Hokkaido University, Hokkaido, Japan)
    Approach to catalytic chemistry by Artificial Intelligence and Ab-Initio calculation
  • Xinguo Ren (Key Laboratory of Condensed Matter Theory and Computation, Institute of Physics, Chinese Academy of Sciences, Beijing China)
    Low-scaling GW method towards large-scalesystems based on numerical atomic orbitals
  • Mariana Rossi (MPI for the Structure and Dynamics of Matter, Hamburg, Germany)
    Nuclear and electronic properties of 2D materials and interfaces boosted by machine learning 
  • Alexandre Tkatchenko (University of Luxembourg, Luxembourg)
    Fully Quantum-Mechanical Biomolecular Simulations: From Dream to Reality
  • Yong Xu (Department of Physics, Tsinghua University, Beijing, China)
    Deep-learning electronic structure method developments
  • Marios Zacharias (INSA Rennes, FOTON Institute, Rennes, France)
    A bottom-up high-throughput approach to anharmonic electron-phonon coupling in polymorphous materials
  • Yuanyuan Zhou (Technical University of Denmark (DTU), Lyngby, Denmark)
    AI-accelerated replica-exchange grand-canonical method for surface science: the case study of ammonia synthesis


Program of AI3-2024 Symposium

As of June 2024

Please click here to download the program as PDF