AiChemist MSCA DN
@aichemist.bsky.social
AiChemist project https://aichemist.eu is funded by the EU Horizon Europe under the Marie Skłodowska-Curie grant agreement No 101120466 . #machinelearning #drugdesign #AI #DN
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
Fellows | AiChemist MSCA-DN
aichemist.eu
November 12, 2025 at 7:32 PM
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
Reposted by AiChemist MSCA DN
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...
November 6, 2025 at 2:31 PM
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! 👏
November 5, 2025 at 10:06 AM
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! 👏
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 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...
www.eu-openscreen.eu
October 28, 2025 at 3:47 PM
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
Reposted by AiChemist MSCA DN
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!
October 24, 2025 at 7:04 AM
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...
October 18, 2025 at 7:08 AM
@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...
Reposted by AiChemist MSCA DN
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.
October 18, 2025 at 6:47 AM
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.
Reposted by AiChemist MSCA DN
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
October 18, 2025 at 6:29 AM
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
Reposted by AiChemist MSCA DN
#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!
October 18, 2025 at 6:13 AM
#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!
Reposted by AiChemist MSCA DN
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.
October 18, 2025 at 4:37 AM
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
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
About
ais25.eu
October 16, 2025 at 8:26 AM
🚀 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
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
Reposted by AiChemist MSCA DN
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...
Read more: www.ebrains.eu/news-and-eve...
September 25, 2025 at 1:34 PM
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...
Read more: www.ebrains.eu/news-and-eve...
Reposted by AiChemist MSCA DN
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...
September 28, 2025 at 12:15 PM
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/...
September 4, 2025 at 3:50 PM
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
Join top minds in AI + drug discovery for cutting-edge talks on XAI, molecular modeling & more.
Details 👉 aichemist.eu/icann2025
#AI #DrugDiscovery #Chemoinformatics
September 2, 2025 at 7:47 AM
🧠💊 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
Join top minds in AI + drug discovery for cutting-edge talks on XAI, molecular modeling & more.
Details 👉 aichemist.eu/icann2025
#AI #DrugDiscovery #Chemoinformatics
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!
Advancing Human and Environmental Safety Science Using In Silico Methods
pubs.acs.org
August 13, 2025 at 12:21 PM
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!
Reposted by AiChemist MSCA DN
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/...
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...
jcheminf.biomedcentral.com
August 9, 2025 at 7:46 AM
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!
July 28, 2025 at 4:43 PM
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...
July 22, 2025 at 8:14 PM
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...
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.
July 17, 2025 at 1:29 PM
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.
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/...
The advantages of consensus models, which contributed most of winning models, were discussed. See also linkedin.com/feed/update/...
July 17, 2025 at 8:34 AM
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/...
The advantages of consensus models, which contributed most of winning models, were discussed. See also linkedin.com/feed/update/...
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
July 8, 2025 at 1:55 PM
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
Reposted by AiChemist MSCA DN
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
@aichemist.bsky.social
June 25, 2025 at 11:37 AM
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
@aichemist.bsky.social
Reposted by AiChemist MSCA DN
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!
We reviewed explainable AI (XAI) techniques across all parts of the generative protein design workflow and discussed their applications, limitations, and untapped potential!
June 25, 2025 at 11:16 AM
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!
We reviewed explainable AI (XAI) techniques across all parts of the generative protein design workflow and discussed their applications, limitations, and untapped potential!
Reposted by AiChemist MSCA DN
'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
📖 Read the article: buff.ly/dFwWLE6
May 30, 2025 at 12:02 PM
'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
📖 Read the article: buff.ly/dFwWLE6