The 2nd Workshop on AI in Drug Discovery (https://e-nns.org/icann2025/aidd) to be held within the
34th International Conference on Artificial Neural Networks (ICANN 2025), invites cutting-edge
contributions in the rapidly evolving field of AI-driven drug discovery. We are seeking submissions
encompassing various facets such as generative models, eXplainable AI (XAI), uncertainty 
quantification, reaction informatics and synthetic route prediction, quantum machine learning for 
reactivity, methodologies for mining very large compound data sets, federated learning, analysis
of HTS data, multimodal and equivariant neural networks, and other topics related to the use of ML 
in chemistry. This workshop aims to bring together machine learning experts, computational chemists
and chemoinformaticians working on the development and application of ML in chemistry, 
environmental health and (eco)toxicology.

CONFERENCE DATES: 9th to the 12th of September 2025

The workshop will be organized in connection with the Horizon Europe Marie Sklodowska-Curie 
Actions Doctoral Network EID grant agreement No. 101120466 [Explainable AI for Molecules]
(AiChemist) https://aichemist.eu.

SUBMISSION INSTRUCTIONS

Contributions (full/short papers or extended abstracts) should be submitted through the regular 
ICANN submission system at https://e-nns.org/icann2025/submission. Select track
 [Workshop: AI in Drug Discovery]. Accepted papers will appear in the proceedings of the ICANN 2025.
The authors of accepted articles/abstracts will be invited to submit new or updated papers to a 
special issue of a journal before end of December 2025 (negotiations with journals are ongoing).

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