Welcome to iMolecule at Skoltech!

iMolecule is an interdisciplinary team committed to unlocking the full potential of artificial intelligence and machine learning for advanced molecular design.

Our research stands on three pillars :

  • Machine learning
    We use both classical ML approaches (e.g. SVM, RF) and Deep learning approaches (e.g. CNN) to derive powerful models for molecular design or property prediction.
  • Molecular Modelling
    We use structural bioinformatics tools, such as molecular docking and molecular dynamics to study molecular complexes on atomic level.
  • High Performance Computing
    We use HPC clusters of CDISE to perform large-scale molecular modelling calculations as well as training of ML models.