@aidd.bsky.social
AIDD project https://ai-dd.eu/ is funded by the European Union’s Horizon 2020 under the Marie Skłodowska-Curie grant agreement No 956832. #machinelearning #drugdesign #AI #ITN
Reposted
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
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
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!
Reposted
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...
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I was pleased to participate in Vincenzo Palmacci's @aidd.bsky.social PhD defence ai-dd.eu/vincenzo He presented an interesting paper on computational strategies for combating assay interference in high-throughput screening (HTS). Congratulations to Vincenzo and best wishes for your postdoc at NIH!
Vincenzo Palmacci | Advanced machine learning for Innovative Drug Discovery (AIDD)
ai-dd.eu
September 25, 2025 at 7:57 AM
I was pleased to participate in Vincenzo Palmacci's @aidd.bsky.social PhD defence ai-dd.eu/vincenzo He presented an interesting paper on computational strategies for combating assay interference in high-throughput screening (HTS). Congratulations to Vincenzo and best wishes for your postdoc at NIH!
Reposted
🧠💊 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
Reposted
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!
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/...
A VitroBERT, a molecular representation framework that integrates large-scale in vitro assays during pretraining, injecting biological context into molecular representations to improve modeling drug-induced liver injury was published in jcheminf.biomedcentral.com/articles/10....! Enjoy reading!
VitroBert: modeling DILI by pretraining BERT on in vitro data - Journal of Cheminformatics
Drug-induced liver injury (DILI) presents a significant challenge due to its complexity, small datasets, and severe class imbalance. While unsupervised pretraining is a common approach to learn molecu...
jcheminf.biomedcentral.com
August 8, 2025 at 3:26 PM
A VitroBERT, a molecular representation framework that integrates large-scale in vitro assays during pretraining, injecting biological context into molecular representations to improve modeling drug-induced liver injury was published in jcheminf.biomedcentral.com/articles/10....! Enjoy reading!
Reposted
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/...
Reposted
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
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
Congratulations Thalita Cirino, @m-iwan.bsky.social from @aichemist.bsky.social and all their coauthors with publication pubs.acs.org/doi/10.1021/... summarising 9 models contributing top predictions of Transthyretin Binding Affinity in #Tox24 Challenge, which is published by the ChemResTox today!
Consensus Modeling Strategies for Predicting Transthyretin Binding Affinity from Tox24 Challenge Data
Transthyretin (TTR) is a key transporter of the thyroid hormone thyroxine, and chemicals that bind to TTR, displacing the hormone, can disrupt the endocrine system, even at low concentrations. This st...
pubs.acs.org
June 16, 2025 at 9:19 PM
Congratulations Thalita Cirino, @m-iwan.bsky.social from @aichemist.bsky.social and all their coauthors with publication pubs.acs.org/doi/10.1021/... summarising 9 models contributing top predictions of Transthyretin Binding Affinity in #Tox24 Challenge, which is published by the ChemResTox today!
Reposted
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!
June 12, 2025 at 3:35 PM
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!
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!
May 30, 2025 at 9:37 PM
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!
Reposted
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.
May 21, 2025 at 4:43 PM
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.
Reposted
The second article describing group winning model of #Tox24 challenge co-organised with @aidd.bsky.social was just published by @pubs.acs.org pubs.acs.org/doi/10.1021/... Congratulations to Xiaolin Pan @xlpan.bsky.social and his co-authors! Do not miss reading about strategies how to win Challenges!
Enhancing Transthyretin Binding Affinity Prediction with a Consensus Model: Insights from the Tox24 Challenge
Transthyretin (TTR) plays a vital role in thyroid hormone transport and homeostasis in both the blood and target tissues. Interactions between exogenous compounds and TTR can disrupt the function of t...
pubs.acs.org
May 20, 2025 at 4:13 PM
The second article describing group winning model of #Tox24 challenge co-organised with @aidd.bsky.social was just published by @pubs.acs.org pubs.acs.org/doi/10.1021/... Congratulations to Xiaolin Pan @xlpan.bsky.social and his co-authors! Do not miss reading about strategies how to win Challenges!
Reposted
'Machine Learning for Toxicity Prediction Using Chemical Structures: Pillars for Success in the Real World' from Chemical Research in Toxicology is an open access #ACSEditorsChoice.
📖 Read the article: buff.ly/61QkJhk
📖 Read the article: buff.ly/61QkJhk
May 16, 2025 at 12:03 PM
'Machine Learning for Toxicity Prediction Using Chemical Structures: Pillars for Success in the Real World' from Chemical Research in Toxicology is an open access #ACSEditorsChoice.
📖 Read the article: buff.ly/61QkJhk
📖 Read the article: buff.ly/61QkJhk
Sincere congratulations to Peter Hartog ai-dd.eu/peter with award of Dr. rer. nat. from @tum.de. Many thanks @fabiantheis.bsky.social & @itisalist.bsky.social for supervision and being members of commision & Samuel Genheden for co-supervising Peter at @astrazeneca.bsky.social All best wishes Peter!
May 12, 2025 at 1:01 PM
Sincere congratulations to Peter Hartog ai-dd.eu/peter with award of Dr. rer. nat. from @tum.de. Many thanks @fabiantheis.bsky.social & @itisalist.bsky.social for supervision and being members of commision & Samuel Genheden for co-supervising Peter at @astrazeneca.bsky.social All best wishes Peter!
Reposted
The AiChemist Spring School in Lausanne is kicking off with a lecture on atom-centred representations for atomistic machine learning by Davide Tisi from @materials-epfl.bsky.social.
April 23, 2025 at 8:49 AM
The AiChemist Spring School in Lausanne is kicking off with a lecture on atom-centred representations for atomistic machine learning by Davide Tisi from @materials-epfl.bsky.social.
Igor Tetko summarized Tox24 chemrxiv.org/engage/chemr... to Prof. Xia students (Institute of Materia Medica, Chinese Academy of Medical Sciences & Peking Union Medical College) and attended lecture of Prof. Wang scholar.google.de/citations?us..., his former colleague from @www.helmholtz-munich.de
March 28, 2025 at 6:37 AM
Igor Tetko summarized Tox24 chemrxiv.org/engage/chemr... to Prof. Xia students (Institute of Materia Medica, Chinese Academy of Medical Sciences & Peking Union Medical College) and attended lecture of Prof. Wang scholar.google.de/citations?us..., his former colleague from @www.helmholtz-munich.de
Igor Tetko lecture "Automated multistep retro-synthesis: current state and challenges" overview @aidd.bsky.social fellows' results gzs.buct.edu.cn/2025/0321/c5... to students of project partner Prof. Yan ai-dd.eu/aixia at Beijing University of Chemical Technology, followed by the hospitality lunch.
March 25, 2025 at 8:57 AM
Igor Tetko lecture "Automated multistep retro-synthesis: current state and challenges" overview @aidd.bsky.social fellows' results gzs.buct.edu.cn/2025/0321/c5... to students of project partner Prof. Yan ai-dd.eu/aixia at Beijing University of Chemical Technology, followed by the hospitality lunch.
Reposted
What a fantastic line-up!
But wait, there's more! 💫 Check out the full speaker list at www.cecam.org/workshop-det....
Registration is open until the 28th of March 📅 Don't miss out!
But wait, there's more! 💫 Check out the full speaker list at www.cecam.org/workshop-det....
Registration is open until the 28th of March 📅 Don't miss out!
March 5, 2025 at 10:17 AM
What a fantastic line-up!
But wait, there's more! 💫 Check out the full speaker list at www.cecam.org/workshop-det....
Registration is open until the 28th of March 📅 Don't miss out!
But wait, there's more! 💫 Check out the full speaker list at www.cecam.org/workshop-det....
Registration is open until the 28th of March 📅 Don't miss out!
Reposted
📢 ICANN 2025 – Second Call for Papers!
🚀 Deadline extended to March 29, 2025
📍 Kaunas, Lithuania | Sept 9-12, 2025
🔬 Topics: AI, Large Language Models, Brain-Inspired Computing, Robotics, and more
🌐 Learn more: e-nns.org/icann2025/ca...
#ICANN2025 #AI #ML #NeuralNetworks #DeepLearning #ENNS
🚀 Deadline extended to March 29, 2025
📍 Kaunas, Lithuania | Sept 9-12, 2025
🔬 Topics: AI, Large Language Models, Brain-Inspired Computing, Robotics, and more
🌐 Learn more: e-nns.org/icann2025/ca...
#ICANN2025 #AI #ML #NeuralNetworks #DeepLearning #ENNS
March 11, 2025 at 3:54 PM
📢 ICANN 2025 – Second Call for Papers!
🚀 Deadline extended to March 29, 2025
📍 Kaunas, Lithuania | Sept 9-12, 2025
🔬 Topics: AI, Large Language Models, Brain-Inspired Computing, Robotics, and more
🌐 Learn more: e-nns.org/icann2025/ca...
#ICANN2025 #AI #ML #NeuralNetworks #DeepLearning #ENNS
🚀 Deadline extended to March 29, 2025
📍 Kaunas, Lithuania | Sept 9-12, 2025
🔬 Topics: AI, Large Language Models, Brain-Inspired Computing, Robotics, and more
🌐 Learn more: e-nns.org/icann2025/ca...
#ICANN2025 #AI #ML #NeuralNetworks #DeepLearning #ENNS
Reposted
The 2nd Workshop on AI in Drug Discovery (e-nns.org/icann2025/aidd) to be held within the 34th International Conference on Artificial Neural Networks (ICANN 2025) by @e-nns.bsky.social, invites cutting-edge contributions in the AI-driven drug discovery. Submit your article/abstract before 15 April!
March 4, 2025 at 11:09 AM
The 2nd Workshop on AI in Drug Discovery (e-nns.org/icann2025/aidd) to be held within the 34th International Conference on Artificial Neural Networks (ICANN 2025) by @e-nns.bsky.social, invites cutting-edge contributions in the AI-driven drug discovery. Submit your article/abstract before 15 April!