AiChemist MSCA DN

AiChemist Paris School: Final Programme + Hybrid Lectures Now Online! 🤩💻

Just two weeks to go! Remote participants can now plan their schedule and follow the sessions most relevant to their research.

👉 aichemist.eu/lectures
Zoom/Teams links will be added on 03.03.

📣 Announcing the AiChemist Paris Spring School 2026!
🗓 4–11 March | 🇫🇷 Paris + hybrid

A week of deep dives into #AI, #compchem, HTE, #structuralbiology, and #molecula design, featuring top speakers!

We’ll offer a partial hybrid option - more details coming soon.
🔗 aichemist.eu/lectures

It's a wrap! The winners of the 2nd Joint EUOS/SLAS Challenge have been announced - congrats to teams "Yumiz" and "Microsomes" as well as AiChemist DC Vasilii Fastovskii!

It was a pleasure to be your co-host!

👉 More details at www.eu-openscreen.eu/newsroom/eu-...

#MachineLearning #AI4Science

Today we’re marking the International Day of Women and Girls in Science 📅 by looking back at a powerful round‑table from our 2025 AiChemist–CECAM Spring School. @cecamevents.bsky.social

A more inclusive field makes better science. 
✨
#WomenInScience #WomenInSTEM #MachineLearning

The on-line course on using ochem.eu for model development, held as part of the 9th Workshop on Advanced Computer-Aided Drug Design 2026 (kfc.upol.cz/9add), was also focused on analyses of the best methods for developing models that won the #Tox24 and overview of results of the #EUOS2025 challenge

🌟 A strong start to 2026 for the AiChemist Consortium! 🌟

Three exciting pre-prints in the first five weeks of the year.

Proud of our talented young researchers pushing the boundaries of #AI4Science and #DrugDiscovery! 🚀

Vu joined us in Oct 2025 as DC13 and is already making waves - he gave a spotlight talk “Synthelite: chemist-aligned, feasibility-aware synthesis planning with LLMs” at the 2025 ELLIS #ML4Molecules Workshop and won the Best Paper Award. Thrilled to have him onboard! #AI4Science #innovation

Igor Tetko, Barry Hardy, Ola Spjuth and Stefan Kramer. I am answering question of Ola whether human expertise is still required in the era of AI.

OpenTox Virtual Conference 2025 www.opentox.net/events/virtu... had a great selection of speakers covering different aspects of computational toxicology. It was nice to speak there with a critical analysis of the results of #Tox24 challenge: representation learning and consensus models are the best!

#AutumnOnlineTrainingSchool2025 had excellent speakers www.linkedin.com/feed/update/... covering topics from Screening Platforms to AI for Drug Discovery. >230 participants were attending my lecture with overview of #Tox21 #Tox24, Kaggle Solubility & new EUOS2025 doi.org/10.1016/j.sl... Join it now!

@aichemist.bsky.social is happy to be a co-organiser of this #EUOS2025 Challenge. Join it now at ochem.eu/static/chall... and submit your predictions before January 15th 2025.

Congrats to our team that got the National First-class Prize in the Simulation Innovation and Application Competition! The work was previously published in Eur. J. Pharm. Sci. (doi.org/10.1016/j.ej...) and now is officially acknowledged.👍
We appreciate the long-term support from Dr. Igor Tetko! 🌹

Can masked language modeling for molecules be improved? Fabian Krüger aichemist.eu/fellows investigates this question at doi.org/10.1039/D5DD... Using higher masking ratios, optimal pre-training dataset & model size provides better performance. Use the model from Hugging Face & enjoy better results

The visit of Dalian University of Technology, School of Environmental Science and Technology was great possibility to meet again Prof. J. Chen, learn about their new studies, summarise #Tox24 & promote #EUOS2025 challenges. Well there was one more, a culinary challenge, during the same date...

Four of our talented fellows, @ahunklinger.bsky.social, Fabian Krüger, Matt Ball and Bob van Schendel presented a poster on how academia-industry partnerships drive #innovation in #drugdiscovery at #AIS25. They did a fantastic job representing AiChemist and the #MSCA! 👏

EU-OPENSCREEN and SLAS Launch the Second Joint Machine Learning Challenge EU-OPENSCREEN and the Society for Laboratory Automation and Screening (SLAS) are pleased to announce the second EU-OPENSCREEN/SLAS Joint Machine Learning Challenge, inviting scientists worldwide to pa...

Join the Second Joint Machine Learning Challenge to predict the optical properties of small molecules, transmittance and fluorescence, using screening data for 100k compounds Two winning teams will each receive a €1k prize during SLAS2026. Join ochem.eu/static/chall... & submit models by 15 Jan 2026

Visit of Prof. Yan ai-dd.eu/aixia partner of @aidd.bsky.social from Beijing University of Chemical Technology is always a big pleasure! After the lecture, I learned about recent student projects, had some delicious lunch and dinner at local restaurants, and also took a pleasant walk around Beijing!

@itetko.bsky.social gave a lecture on "Artificial Intelligence in Drug Development: Lessons from the @aidd.bsky.social and AiChemist Projects" to students at the Institute of Materia Medica, Chinese Academy of Medical Sciences icmm.ac.cn/yw/content_2... and announced EUOS25 ochem.eu/static/chall...

An institutional retreat is always not only an important scientific event, where we can learn a lot about the work of our colleagues and discuss our plans and ideas for the future, but also a wonderful opportunity to spend time together during informal evenings and outings.

EUROPIN Summer School on Drug Design by @univie.ac.at pharminfo.univie.ac.at/summerschool... had an excellent program covering different topics by leading speakers from academy and industry. I particularly enjoyed interactions with students and speakers as well as beautiful view of Schloss Schönburg

#DataFest Yerevan datafest.am/2025 in Armenia was amazing! A fantastic scientific program, excellent speakers covering a wide range of topics in AI and ML, a highly motivated audience, excellent food and hotel, and stunning views of the city, Mount Ararat, and the ancient churches & temples nearby!

AIDD workshop during #ICANN2025 conference at Kaunas organised by @e-nns.bsky.social was a great success. Following a keynote lecture by Dmitri Kireev chemistry.missouri.edu/people/kireev we had eight talks on various ML topics (see: link.springer.com/book/10.1007...). Poster session was also great.

🚀 AiChemist is heading to #AIS25 in Copenhagen!
Proud to represent #MSCA and share how AI is reshaping drug discovery.

Our message:
✅ Bridge academia & industry
✅ Open, industry-relevant datasets
✅ Challenge-driven innovation

🔗 ais25.eu/about

#AiChemist #AI #DrugDiscovery #HorizonEurope

Earlier this month, Lithuania hosted the 34th International Conference on Artificial Neural Networks – a major international event in artificial intelligence and neuroscience organised by ENNS, EBRAINS, LSMU, and VMU.

Read more: www.ebrains.eu/news-and-eve...

Jaan Leis, Uko Maran, Karl Marti Toots, myself and Sulev Sild after the PhD defence

The trip to University of Tartu for Karl Marti Toots's doctoral dissertation defense was great. He answered questions confidently and demonstrated an excellent understanding of the material. Congratulations also to his supervisors, Uko Maran, Sulev Silda, and Jaan Leis! moltech.ut.ee/en/blog/karl...

Igor Tetko gave lecture at the University of Tartu Institute of Chemistry titled “Tox24 Challenge: An In-Depth Analysis of Modern Artificial Intelligence Methods for Accurate Prediction of Transthyretin Binding” chem.ut.ee/en/news/germ... See full article at #ChemResTox pubs.acs.org/doi/10.1021/...

🧠💊 The 2nd AIDD Workshop kicks off next week at #ICANN2025 in Kaunas! Brought to you by AiChemist MSCA-DN!

Join top minds in AI + drug discovery for cutting-edge talks on XAI, molecular modeling & more.

Details 👉 aichemist.eu/icann2025
#AI #DrugDiscovery #Chemoinformatics

Advancing Human and Environmental Safety Science Using In Silico Methods

A Special Issue of #ChemResTox doi.org/10.1021/acs.... is calling for contributions based on accurate, validated, and regulatory-applicable approaches, in particular using mechanistic explanations (e.g., linking to MIE/AOPs) + traditional & new areas like big data, LLMs, XAI. Submit before 31/12!

Advanced machine learning for innovative drug discovery - Journal of Cheminformatics This editorial presents an analysis of the articles published in the Journal of Cheminformatics Special Issue “AI in Drug Discovery”. We review how novel machine learning developments are enhancing st...

Special Issue "AI in Drug Discovery" highlights how advanced machine learning enhances structural-based drug discovery, molecular property forecasting, and chemical reaction prediction. Enjoy reading the editorial rdcu.be/ezXFl as well as access all articles at www.biomedcentral.com/collections/...

The Google Scholar with AiChemist articles is on-line at scholar.google.com/citations?us... Stay tuned with the latest articles from AIChemist consortia by subscribing to this BlueSky account!

For those who are interested in the follow up of materials presented during the School: the data were from Cadaster Challenge cadaster.eu/node/65.html organised during ICANN2009. You can compare newly developed models with those that won Cadaster challenge at this page cadaster.eu/sites/cadast...