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HEDoctoral network2023–2027

PHYMOL · Physics, Accuracy and Machine Learning: Towards the next-generation of Molecular Potentials

Horizon Europe — Marie Skłodowska-Curie Actions

Duration
2023-02-01 → 2027-01-31
EU contribution
€2,528,158
Participants
22
Scheme
HORIZON-TMA-MSCA-DN

Lines connect the coordinator with its partners.

Results in brief

Physics, Accuracy and Machine Learning: Towards the next-generation of Molecular Potentials

PHYMOL trains researchers to develop accurate physical models, advance theoretical tools, and integrate them with machine learning to create robust molecular potentials for complex applications. The PHYMOL programme is international (through secondments abroad) and interdisciplinary (spanning physics, chemistry, biology). We have strong industrial involvement, and aim to train students aware of commercial potential dreaming in fundamentals of molecular science and prepares Doctoral Candidates to meet future challenges in both academia and industry. At the core of PHYMOL are weak intermolecular interactions, which drive essential processes such as protein folding, charge transfer in solar cells, and collisions in interstellar gas clouds. Understanding these forces is crucial for improving and controlling such phenomena. Modelling has become a key tool in interpreting experiments and guiding materials design, but accurately describing weak interactions remains a major challenge for many theoretical approaches. Despite the importance of this field, there is currently no comprehensive training that combines theoretical foundations, method development, rigorous validation against experiment, and model building using both physical insight and machine learning. PHYMOL addresses this gap by uniting leading experts in chemical physics, molecular simulation, and machine learning, along with academic and industrial partners .The programme uses both deep physical understanding and modern machine learning to build improved tools for simulating how molecules behave and interact.

Data: CORDIS, © European Union

Project objective

Weak intermolecular interactions are the driving force of relevant processes including protein folding, charge transfer through solid state junctions in solar cells and collisions in interstellar gas clouds. Understanding the nature of these forces is essential to achieve better control and optimization of these processes. Nowadays, modelling has become an essential tool for unravelling experiments and aiding materials design. However, the accurate description of weak interactions is plenty of challenges for many theoretical approaches. Atomistic simulations can help decipher the mechanisms underlying complex processes nonetheless precise molecular potentials are required to achieve a quantitative and qualitative description of these physical-chemical processes. Despite the importance of this field, there is, at present, no systematic and comprehensive training in this subject, particularly in the fundamentals of the theory, method development, techniques to rigorously test the theory using experimental data, and the creation of new models using detailed physical understanding combined with machine-learning. The PHYMOL network aims to fill in this fill this gap by bringing together a group of experts in the field of chemical physics, intermolecular interactions, simulation and machine-learning with several industrial and academic partners. This program will exploit the synergies between an accurate description of intermolecular interactions and the use of machine learning techniques towards the generation of new molecular potentials. Combining scientific investigation with an intensive training program PHYMOL will help shape a new generation of researchers with the capability of developing accurate molecular potentials impacting a broad range of applications.

Original text from CORDIS.

Participants

  • UNIWERSYTET MIKOLAJA KOPERNIKA · TORUNCoordinatorPoland
  • AGENCIA ESTATAL CONSEJO SUPERIOR DE INVESTIGACIONES CIENTIFICAS · MadridSpain
  • AUBURN UNIVERSITY · Auburn AlUnited States
  • AVANT-GARDE MATERIALS SIMULATION DEUTSCHLAND GMBH · MERZHAUSENGermany
  • EOTVOS LORAND TUDOMANYEGYETEM · BudapestHungary
  • FUNDACION PUBLICA GALLEGA CENTRO TECNOLOGICO DE SUPERCOMPUTACION DE GALICIA · Santiago De CompostelaSpain
  • Fundacja Candela · WarszawaPoland
  • KIDO DYNAMICS ESPANA SL · MadridSpain
  • NANOGAP SUB-NM-POWDER SA · Ames A CorunaSpain
  • QUEEN MARY UNIVERSITY OF LONDON · LONDONUnited Kingdom
  • SORBONNE UNIVERSITE · ParisFrance
  • STICHTING RADBOUD UNIVERSITEIT · NijmegenNetherlands
  • Smithsonian Astrophysical Observatory · Cambridge, MaUnited States
  • Soldrevet Chemistry by Thomas Preston · FolldalNorway
  • THE REGENTS OF THE UNIVERSITY OF CALIFORNIA · OaklandUnited States
  • UNIVERSIDAD AUTONOMA DE MADRID · MadridSpain
  • UNIVERSIDAD DE SANTIAGO DE COMPOSTELA · Santiago De CompostelaSpain
  • UNIVERSITAT BASEL · BaselSwitzerland
  • UNIVERSITE DU LUXEMBOURG · ESCH-SUR-ALZETTELuxembourg
  • UNIVERSITY COLLEGE LONDON · LondonUnited Kingdom
  • UNIVERSITY OF BRITISH COLUMBIA · VANCOUVERCanada
  • USTAV ORGANICKE CHEMIE A BIOCHEMIE, AV CR, V.V.I. · PRAHA 6Czechia

Links

Data: CORDIS, © European Union