2025
03.11.2025 Four of our DCs, Andi Hunklinger, Bob van Schendel, Fabian Krüger and Matt Ball represented AiChemist and the MSCA at the AI in Science Summit in Copenhagen! Check out the summary from EC Policy Officer Annalies Van de Ven on LinkedIn.
01.11.2025 AiChemist is organising another ML Challenge! We are proud to announce EUOS25 Challenge, co-organised with EU-OPENSCREEN and SLAS (Society for Laboratory Automation and Screening, on the application of AI/ML/Computational Chemistry methods to predict spectral properties of chemical compounds. More info here: https://ochem.eu/static/challenge2025.do.
28.10.2025 The article "MolEncoder: Improved Masked Language Modeling for Molecules" by Fabian Krüger et al has been published in Digital Discovery. https://pubs.rsc.org/en/content/articlelanding/2025/dd/d5dd00369e
21.10.2025 Ghaith Mqawass (DC8) gave a talk titled "Investigating the effects of drug perturbation on cell morphology using CLIP" during an online AiChemist seminar.Â
11.09.2025 The 2nd AI in Drug Discovery "AIDD" Workshop, co-organised by the AiChemist and AIDD consortia, took place on the 11th of September 2025, during ICANN 2025 in Kaunas, Lithuania. The proceedings are available at Springer Nature LNCS. Selected articles from the workshop will be published in a special issue of Digital Discovery. The call for papers for the special issue will stay open until the end of December 2025.
29.08.2025 The article  "Mixture of experts for multitask learning in cardiotoxicity assessment" has been published in J. Cheminformatics. https://doi.org/10.1186/s13321-025-01072-7
08.08.2025 The editorial "Which Modern AI Methods Provide Accurate Predictions of Toxicological End Points? Analysis of Tox24 Challenge Results" by Stephanie Eytcheson and Igor Tetko is out in Chem. Res. Tox. The call of submission to the related special issue of Chem. Res. Tox " Advancing Human and Environmental Safety Science Using In-Silico Methods" is open for submissions until the 31st December 2025. https://pubs.acs.org/journal/crtoec
01.08.2025 Newsletter 4 has been published.Â
30.07.2025 The article "Predicting Reaction Conditions: A Data-Driven Perspective" by Matt Ball was accepted for publication in Chemical Science. Congratulations Matt!
28.07.2025 Its official! The fourth AiChemist School, hosted by ENS-PSL and Sanofi will take place in Paris, France from the 4th until the 11th of March 2026.
24.06.2025 The pre-print "Toward the Explainability of Protein Language Models for Sequence Design" by Andrea Hunklinger was published on arXiv.
06.06.2025 Exciting news! AiChemist will organise QSAR2027, hosted at the brand new Helmholtz Munich Conference Centre in Munich, Germany, from the 1st to the 4th of June 2027.
15.05.2025 The article "Consensus Modeling Strategies for Predicting Transthyretin Binding Affinity from Tox24 Challenge Data" by Mateusz Iwan, Igor Tetko and colleagues was published in Chem. Res. Tox!
05.05.2025 The pre-print "RADLADS: Rapid Attention Distillation to Linear Attention Decoders at Scale" by Eric Alcaide and colleagues is out on arXiv!
28.04.2025 The AiChemist-CECAM Flagship School, hosted by CECAM HQ, Lausanne has officially kicked off!Â
23.04.2025 The third AiChemist School has started! The first week is being hosted at the EPFL AI Centre in Lausanne.Â
26.03.2025 The first publication "Publishing neural networks in drug discovery might compromise training data privacy" from the AiChemist consortium has been published by Fabian Krüger and colleagues in J. Cheminformatics. Congratulations Fabian!
10.02.2025 Newsletter 3 is now published.
2024
17.12.2024 The pre-print of "Guiding Generative Protein Language Models with Reinforcement Learning" by Andrea Hunklinger and co-workers was published on arXiv.
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.
02.12.2024 AiChemist's proposal for a CECAM Flagship School was accepted! The AiChemist Flagship School will take place from the 28th of April until the 2nd of May in Lausanne, Switzerland, in close collaboration with CECAM and the Laboratory of Artificial Chemical Intelligence (LIAC) at EPFL.
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
19.09.2024 The AiChemist and AIDD consortia came together for the "AI in Drug Discovery" workshop at ICANN2024. Proceedings can be found here (open access) and here (standard subscription).
19.09.2024 The AiChemist consortium met in Lugano, Switzerland for the project-check meeting with the REA project officer.
01.08.2024 Newsletter #2 has been published!
01.07.2024 Newsletter #1 has been published!
21.06.24 The second AiChemist School took place in Strasbourg from 21.06 until 28.06.Â
04.03.24 The first AiChemist School took place in Berlin from 04.03 until 15.03. At the first school, the DCs meet each other for the first time and participated in lectures, workshops and practical sessions on the topics of chemoinformatics, machine leaning and programming fundamentals, delivered by both internal and external experts.Â
15.02.24 AiChemist will be co-organising a workshop (AI in Drug Discovery) at ICANN2024 together with the AIDD project. The Call for Papers is open until 15.03.
08.02.24 The EPAA has published its call for the 2024 3Rs Student Grants, which will sponsor students to participate in the major 3Rs events in 2024. They will award a full grant of 1000€ and a half grant of 500€ for ESTIV 2024, EUSAAT 2024 and EUROTOX 2024. Email your applications to grow-epaa@ec.europa.eu by midnight on 15.04.24 for ESTIV and 17.06.24 for EUSAAT and EUROTOX. Good luck!
2023
27.12.23 The first wave of interviews and selections were concluded. Congratulations to all the selected DC candidates!Â
01.09.23 The AiChemist Project has officially started!