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AiChemist MSCA DN @aichemist.bsky.social · 18/06/2026

It's already Day 4! The penultimate day of the CPH 🇩🇰 #summerschool has kicked off with a lecture from @jonasverhellen.bsky.social, who is sharing his thoughts on #computational diversity in the age of #XAI. Follow the rest of the talks (no signup required) ---> aichemist.eu/lectures.

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AiChemist MSCA DN @aichemist.bsky.social · 16/06/2026

Day 2 is off to a rigorous start with a lecture by Raquel Rodriguez-Perez of @novartis.bsky.social on uncertainty quantification and #explainability in #ML based molecular property prediction. See the rest of the programme (and Zoom details) at aichemist.eu/lectures.

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AiChemist MSCA DN @aichemist.bsky.social · 15/06/2026

Kicking off the afternoon session with a lecture from Jonas Teufel from @kit.edu on self-explaining #GNNs for learning structure-property relationships.

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AiChemist MSCA DN @aichemist.bsky.social · 15/06/2026

AiChemist School has started in Copenhagen with the first lecture by Prof. J. Jensen. See the full program at aichemist.eu/lectures where you can also find Zoom password

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AiChemist MSCA DN @aichemist.bsky.social · 11/06/2026

The Copenhagen School kicks off next week! 🇩🇰 👏 Follow the lectures online - no need to sign up. Just look for the Zoom links on aichemist.eu/lectures. You will find the full programme there too. #ExplainableAI #Chemistry #Toxicology #MachineLearning #Cheminformatics #DrugDiscovery

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AiChemist MSCA DN @aichemist.bsky.social · 02/06/2026

📢 Join us online at the AiChemist CPH Summer School (15–19 June 2026)! Explore #ExplainableAI in #Chemistry & #Toxicology with top speakers from academia, industry & regulators. 🔗 Full (hybrid) Programme: aichemist.eu/lectures #XAI #MachineLearning #Cheminformatics #AI4Science

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AiChemist MSCA DN @aichemist.bsky.social · 28/04/2026

📰 The fifth issue of the AiChemist Newsletter is now online! Read up on what we got up to at the Paris Spring School 🇫🇷 , where our DCs and PIs will be presenting their work in the coming months 👩‍🏫 and check out the consortium's ever-expanding list of #publications 📚 aichemist.eu/sites/defaul...

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AiChemist MSCA DN @aichemist.bsky.social · 18/03/2026

🚀 Call for Papers! The AIDD Workshop is back for the 3rd time - this time at ICANN2026 in Padua. 🗓 Submission deadline: 6 June 2026 Instructions: aichemist.eu/icann2026 Join us to push the boundaries of AI-driven molecular discovery!

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AiChemist MSCA DN @aichemist.bsky.social · 12/03/2026

Highlights from the Paris School. It’s been inspiring to see our DCs present their work, exchange ideas w/ leading researchers, and dive into topics ranging from AI‑driven #toxicology + #chemogenomics to #RNAseq + #materials #discovery. Thank you everyone who contributed both in person and online!

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AiChemist MSCA DN @aichemist.bsky.social · 04/03/2026

Greetings from Paris! 🇫🇷 🥖 We have just kicked off the second session of the day with a lecture from Prof. Laurence Grimaud on applications of ML approaches for optimisation of synthetic chemistry. 🧪 Join us on Zoom - visit aichemist.eu/lectures for the full programme + meeting IDs. #AI4Science

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AiChemist MSCA DN @aichemist.bsky.social · 03/03/2026

The Paris School kicks off tomorrow (04.03) at 9:00 AM CET☀️ The full programme and hybrid lecture list + Zoom meeting IDs for the first three days of lectures is available on aichemist.eu/lectures See you all tomorrow! #AI4Science #drugdiscovery #machinelearning #CADD

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AiChemist MSCA DN @aichemist.bsky.social · 19/02/2026

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.

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AiChemist MSCA DN @aichemist.bsky.social · 13/02/2026

📣 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

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AiChemist MSCA DN @aichemist.bsky.social · 12/02/2026

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

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AiChemist MSCA DN @aichemist.bsky.social · 11/02/2026

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

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Igor Tetko @itetko.bsky.social · 07/02/2026

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

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AiChemist MSCA DN @aichemist.bsky.social · 05/02/2026

🌟 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! 🚀

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AiChemist MSCA DN @aichemist.bsky.social · 09/12/2025

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

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Igor Tetko @itetko.bsky.social · 02/12/2025

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!

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.

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Igor Tetko @itetko.bsky.social · 27/11/2025

#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!

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AiChemist MSCA DN @aichemist.bsky.social · 27/11/2025

@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.

ochem.eu

Online Chemical Modeling Environment

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Jie Xia @jwxia2014.bsky.social · 24/11/2025

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! 🌹

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AiChemist MSCA DN @aichemist.bsky.social · 12/11/2025

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

aichemist.eu

Fellows | AiChemist MSCA-DN

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Igor Tetko @itetko.bsky.social · 06/11/2025

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...

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AiChemist MSCA DN @aichemist.bsky.social · 05/11/2025

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! 👏

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AiChemist MSCA DN @aichemist.bsky.social · 28/10/2025

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

eu-openscreen.eu

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...

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Igor Tetko @itetko.bsky.social · 24/10/2025

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!

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AiChemist MSCA DN @aichemist.bsky.social · 18/10/2025

@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...

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Igor Tetko @itetko.bsky.social · 18/10/2025

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.

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Igor Tetko @itetko.bsky.social · 18/10/2025

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

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Igor Tetko @itetko.bsky.social · 18/10/2025

#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!

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Igor Tetko @itetko.bsky.social · 18/10/2025

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.

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AiChemist MSCA DN @aichemist.bsky.social · 16/10/2025

🚀 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

ais25.eu

About

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EBRAINS @ebrains.bsky.social · 25/09/2025

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...

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Igor Tetko @itetko.bsky.social · 28/09/2025

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...

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

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AiChemist MSCA DN @aichemist.bsky.social · 04/09/2025

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/...

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AiChemist MSCA DN @aichemist.bsky.social · 02/09/2025

🧠💊 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

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AiChemist MSCA DN @aichemist.bsky.social · 13/08/2025

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!

pubs.acs.org

Advancing Human and Environmental Safety Science Using In Silico Methods

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aidd.bsky.social @aidd.bsky.social · 09/08/2025

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/...

jcheminf.biomedcentral.com

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...

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AiChemist MSCA DN @aichemist.bsky.social · 28/07/2025

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!

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AiChemist MSCA DN @aichemist.bsky.social · 22/07/2025

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...

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AiChemist MSCA DN @aichemist.bsky.social · 17/07/2025

Igor Tetko will give lecture "OCHEM - platform for winning Challenges!" at OpenTox Summer School 22/07 at 13:00 CET opentox.net/events/opent.... Join and participate to this event and/or use materials at aichemist.eu/summerschool to try your skills to develop models used at a previous challenge.

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AiChemist MSCA DN @aichemist.bsky.social · 17/07/2025

Igor Tetko gave an on-line seminar saferworldbydesign.com/webinars/56/ with an overview of #Tox24 challenge (see pre-print with S.A. Eytcheson doi.org/10.26434/che...) The advantages of consensus models, which contributed most of winning models, were discussed. See also linkedin.com/feed/update/...

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AiChemist MSCA DN @aichemist.bsky.social · 08/07/2025

It was a pleasure to overview winning strategies to build machine learning models during the Erasmus Mundus Summer School on Chemoinformatics molekule.net/css2025/ at Ljubljana. Many thanks organisers for a great scientific and cultural program and interesting interactions with students and speakers

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Andrea Hunklinger @ahunklinger.bsky.social · 25/06/2025

In our newest preprint, we discuss current explainable AI (XAI) methods. We divided the workflow of a generative decoder-only model into four information contexts for XAI: training dataset, input query, model components, and output sequence. See here: arxiv.org/abs/2506.19532 @aichemist.bsky.social

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Andrea Hunklinger @ahunklinger.bsky.social · 25/06/2025

Are you curious about what protein language models learn? Check out our newest preprint! 🚀https://arxiv.org/abs/2506.19532 We reviewed explainable AI (XAI) techniques across all parts of the generative protein design workflow and discussed their applications, limitations, and untapped potential!

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ACS Publications @pubs.acs.org · 30/05/2025

'Consensus Modeling Strategies for Predicting Transthyretin Binding Affinity from Tox24 Challenge Data' from Chemical Research in Toxicology is an open access #ACSEditorsChoice. 📖 Read the article: buff.ly/dFwWLE6

Promotional graphic featuring the table of contents image along with the journal and article title.

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AiChemist MSCA DN @aichemist.bsky.social · 12/06/2025

Congratulation @m-iwan.bsky.social aichemist.eu/fellows with the Best Oral presentation award during 21st International Workshop on Quantitative Structure-Activity Relationships in Environmental and Health Sciences (QSAR2025) qsar2025.marionegri.it Looking forward towards your publication Mateusz!

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aidd.bsky.social @aidd.bsky.social · 30/05/2025

Congratulations to Paula Torren Peraire www.linkedin.com/in/paula-tor... with excellent defense of her doctoral dissertation with "Summa cum laude" - the highest academic honor from @tum.de. All the best Paula with your future scientific career!

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AiChemist MSCA DN @aichemist.bsky.social · 21/05/2025

Helmholtz Munich @www.helmholtz-munich.de has most important event: evaluation of Project Oriented Funding (POF) which will determine future and funding of the centre for next 7y. Igor Tetko is presenting activities within @aidd.bsky.social & @aichemist.bsky.social in new beautiful congress centre.

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