M2D2: Molecular Modeling and
Drug Discovery

Next Talk
A hands-on introduction to ML for drug discovery
(Click here for more information)

To be announced soon!

About M2D2

Welcome to this space dedicated to the M2D2 Talks co-organized by Valence Discovery and Mila - Quebec AI Institute.

From applied research papers to open source projects, we’re hoping to use these talks to help demystify AI for drug discovery and make the field more accessible for newcomers. M2D2 will bring our vibrant AI & drug discovery communities together and spark new perspectives, provoke discussions, and offer a safe space to share new ideas.

A wide range of drug discovery related topics will be covered reflecting the vibrant diversity of tools and methodologies in the community:

  • Applications of ML in computational molecular design
  • Representation learning for small- and macromolecules
  • Prediction of molecular properties and bioactivities
  • ML for quantum chemistry and molecular dynamics
  • Generative models for de novo molecular design
  • Multiparameter optimization and compound selection
  • Interpretable and explainable activity models
  • Reaction prediction, retrosynthesis, and synthesis planning


Please reach out if you would like to present at an upcoming event.

Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec
Sun Mon Tue Wed Thu Fri Sat

Latest Recorded Talks

Whenever possible, slides and videos will be available after each talk.

Joe Paggi

Integrating structure-based and ligand-based modeling for drug design

Tue June 21, 2022
Charlotte Bunne

Optimal Transport Modeling of Population Dynamics: Applications in Single-Cell Biology

Tue June 14, 2022
Minghao Guo

Data-Efficient Graph Grammar Learning for Molecular Generation

Tue May 31, 2022

Keep In Touch

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