On-line Lectures / paper club
Contrastive Learning of Image and Structure-Based Representations in Drug Discovery by Ana Sanchez-Fernandez (08.06.22)
Development of a CCR5 antagonist for HIV therapy by Tiago Rodrigues (27.04.22)
Hands-on: Data preparation and interactive visualization of chemical structures in KNIME Analytics Platform by Daria Goldmann (21.04.2022), meeting recording password: fv+.$@3M
3D structure refinement by Filipe Miguel Cardoso Micu Menezes (23.02.2022) see also additional files (174MB)
Coarse graining molecular dynamics with graph neural networks (paper club) by Andrey Mossyayev (27.01.2022)
AiZynthFinder: how it works and why by Samuel Genheden (20.12.2021) - meeting recording 
Non-Autoregressive Electron Redistribution Modeling for Reaction Prediction (paper club) by Mikhail Andronov (8.12.2021)
Second School (Lugano, May 8-18, 2022)
Sequential decision making, RL and MDPs by (lecture_1, lecture_2) Oleg Szehr
Synthesis planning strategies by Philippe Schwaller
SELFIES: self-referencing embedded strings by Florian Häse
HPC for drug discovery by Silvano Coletti and Carmine Talaric
Artificial curiosity by Jürgen Schmidhuber
Constructing accurate machine learning force fields for flexible molecules by Leonardo Medrano
Few and zero-shot learning in drug discovery by Günter Klambauer
Experimental computational work by Mike Preuss
Magic rings: navigation in the ring chemical space guided by the bioactive ring by Peter Ertl
Geometric Deep Learning by Silvio Giancola
Artificial intelligence and the chemical space by Jean-Louis Reymond
Comparing and clustering synthetic route prediction by Samuel Genheden
Explainable AIU: interpreting, explaining and visualising deep learning (lecture 1 - contact Alessandro Facchini, lecture 2) by Alessandro Antonucci and Alessandro Facchini
Graph neural networks at the service of molecular simulations by Vittorio Limongelli
Structure based drug discovery (contact Michael Sattler) by Michael Sattler
AI formula generator by Guillaume Godin
Conformal prediction for the design problem by Clara Wong-Fannjiang
Gaussian processes and sequential design of experiments by Dario Azzimonti
Bayesian inference by Adam Arany
Cell painting assay, data analysis and reporting, and its application for identifying biological activity in new chemical matter by Axel Pahl
Overview of toxicity prediction methods by Emilio Benfenati
Explainability for molecular neural networks by Floriane Montanari
Equivariant (G)NNs by Marco Bertolini
Presentation of the "VIRTUOUS" project (contact Dario Piga) by Dario Piga and Gianvito Grasso
First School (Helmholtz Munich, October 18-29) see also Newsletter
RDkit: basics by Gregory Landram The github repo with the notebook is: https://github.com/greglandrum/AIDD_RDKit_Tutorial_2021
Workshop on PyTorch by Thomas Viehmann
Reinforcement Learning by Philipp Renz
Recurrent Neural Networks by Michael Widrich also available on https://github.com/widmi/aidd-school-2021-rnn-lstm-mhn
SMILES based modelling by Esben Jannik Bjerrum
Introduction to modeling chem reactions with ML by Marvin Segler
High Performance Computing by Martijn Oldenhof
Generative models and optimization for molecules by Rocio Mercado
Public Posters/Lectures by Fellows
2022
Towards the inverse design of molecules with targeted quantum-mechanical properties at APS March Meeting 2022, by Alessio Fallani