2024
09.12.2024 Fabian Krüger (DC1) gave a lecture "Can Publishing Neural Networks Expose Confidential Training Data? Risks in Drug Discovery" for the final AiChemist seminar of the year.
24.10.2024 Make Science Pop! - an online workshop on effective science communication co-organised by Chelonia Applied Science, the AiChemist and AVITHRAPID projects took place, attracting 60 participants from Europe and the US, including the AiChemist fellows. The workshop was hosted by Dr. James Beacham, physicist at the LHC at CERN, and featured talks by Dr. Andrea "Annie" Kritcher of the Lawrence Livermore National Laboratory, Ryan Mandelbaum of IBM Quantum and Dr. Michelle Roberts, Digital Health Editor at the BBC.
23.10.2024 Alan Kai Hassen delivered a talk "Generate what you can make: achieving in-house synthesizability with readily available resources in de novo drug design" at the October AiChemist/AIDD seminar
18.06.2024 Yves Moreau gave a 3-part lecture on "Ethics of Big Data" lecture 1, lecture 2, lecture 3.
30.04.2024 Vincenzo Palmacci delivered a talk "Statistical approach enabling technology-specific assay interference prediction from large screening data sets” at a joint AiChemist/AIDD online seminar.
22.03.2024 Andreas Poehlmann (Pfizer) delivered an online workshop "Intro to Git" to the AiChemist DCs.
First AiChemist School (March 4 - 15, 2024, Berlin)
The first AiChemist School took place in Berlin, from the 4th to the 15th of March, with most of the lectures and workshops running in hybrid mode and open to the general public.
Friday 15th March
- Practical Session by Greg Landrum (ETH Zurich) "Intro to RDKit".
- Lecture by Dragos Horvath (UNISTRA) "Conformational Sampling".
Thursday 14th March
- Practical Session by Adrien Bitton (Bayer) "Deep Learning with PyTorch".
- Short talk by Hyun Kil Shin (KIT)
- Short talk by Marc Bianciotto (Sanofi)
- Lecture by Dragos Horvath (UNISTRA) "Molecular Cartography".
- Virtual lectures by Günter Klambauer and Lisa Scheckenreiter (JKU Linz) "Introduction to graph neural networks with applications to binding site identification", lecture 1, lecture 2.
Wednesday 13th March
- Practical Session by Sven Giese (Bayer) "Unit testing, code structuring and documentation".
- Lecture by Mark Embrechts (HMGU) "History of QSAR" and "Modern Artificial Intelligence".
- Lecture by Dragos Horvath (UNISTRA) "Intro to Chemoinformatics for Drug Discovery" and "Molecular Descriptors".
Tuesday 12th March
- AIDD Presentations, Peter Hartog slides, Son Ha slides, Ana Sanchez Fernandez slides, Yasmine Nahal slides, Vincenzo Palmacci slides.
- Lecture by Mike Preuss (ULEI) "Monte Carlo tree search and multi-objective variants".
Monday 11th March
- Lecture by Geemi Wellawatte "XAI for Chemistry".
- Project Management Workshop by Alexander Egeling.
- GPU Programming Workshop by NVIDIA.
Thursday 7th March
- Lecture by Robin Winter (Pfizer), "Multi-Objective Optimization in Continuous Latent Spaces".
- Lecture by Aixia Yan (Beijing University of Chemical Technology), "Application of Machine Learning Methods for Prediction of Compound Activities and SAR Analysis".
- Lecture by Alexandre Tkatchenko (ULUX), "Navigating Chemical Compound Space Directly and Inversely".
- Lecture by Alessandra Roncaglioni (IRFMN), "Machine Learning Models to Address Cardiotoxicity within an AOP Framework".
Wednesday 6th March
- Lecture by David Winkler (La Trobe University), "Choosing an algorithm, descriptors and approach for diverse applications of AI and ML".
- Lecture by Alex Tropsha (UNC Eshelman School of Pharmacy) "Rigor and reproducibility of Chemoinformatics models: from data curation to experimental validation".
- Workshop by Gilles Marcou (UNISTRA) "Intro to KNIME" and "Standardization of Molecules in KNIME".
Tuesday 5th March (at Bayer, Berlin)
- Lecture by Hans Briem "Introduction to Computer-Aided Drug Design".
- Lecture by Felix Oden "Intro to targeted radiotherapies".
- Lecture by Verena Ziegler and Sandra Berndt "Introduction to Tox".
- Lecture by Anna Montebaur "Introduction to CRISPR".
Monday 4th March
- Lecture by Thomas Löhr (AstraZeneca) "Navigating the Maize: Computational chemistry workflows with cycles and conditions".
- Lecture by John O'Donnell (Bayer) "Integrated Structural Biology: everything but the kitchen sink".
- PI Intros (Kabeshov slides, Varnek slides, Roncaglioni slides)
- PI Intros (Tetko slides, Haese slides, Clevert).