The Second Workshop on AI in Drug Discovery invites cutting-edge contributions in the rapidly evolving field of AI-driven drug discovery. The goal is to bring together developments in chemistry and in machine learning by exposing and formulating current problems in drug discovery to identify novel machine learning algorithms that can efficiently solve them. The inauguration AIDD workshop organised during ICANN2024 has brought together 23 contribution and its proceedings were published at 33rd International Conference on Artificial Neural Networks, Lugano, Switzerland, September 17–20, 2024, Proceedings, Part X as well as open access subset of articles at First International Workshop, AIDD 2024, Held in Conjunction with ICANN 2024, Lugano, Switzerland, September 19, 2024, Proceedings. Additionally thirteen articles (several more articles are under revision now) were published in the Special Issue of J. Cheminformatics https://www.biomedcentral.com/collections/AIDR.
We are seeking submissions encompassing various facets especially in eXplainable AI (XAI), generative models, model distillation, model privacy, uncertainty quantification, reaction informatics and synthetic route prediction, quantum machine learning for reactivity, methodologies for mining very large compound data sets, analysis of HTS data and identification of frequent hitters and other topics related to the use of ML in chemistry.
ORGANIZERS: Igor Tetko (Institute of Structural Biology, Helmholtz Munich, Germany), Djork-Arné Clevert (Pfizer, Berlin, Germany)
IMPORTANT DATES
• Deadline for full, short papers and extended abstracts via submission system: 15th of April
• Deadline for extended abstract submission 1th of May
• Notification of acceptance: 15th of May
• Camera-ready paper upload: June 15 2025
• Conference dates: 9 – 12 September 2025
• Preliminary day of the workshop: 11 September 2025
Submit article following instructions as provided https://e-nns.org/icann2025/submission on conference management system by selecting “Workshop: AI in Drug Discovery” track: Workshop: AI in Drug Discovery.
The AI in Drug Discovery Workshop invites all conference participants to take part in the Tox25 Challenge which will be announced on this web site in April.
We will also invite authors of all papers presented at the Workshop to submit their contributions to the AI in Drug Discovery collection (under discussion with respective journals). The workshop will be organized in connection with the Horizon Europe Marie Skłodowska-Curie Actions Doctoral Network grant agreement No. 101120466 “Explainable AI for Molecules” (AiChemist) https://aichemist.eu.
