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EBRAINS @ebrains.bsky.social · 13d

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 · 13d

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

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AiChemist MSCA DN @aichemist.bsky.social · Sep 2

🧠💊 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 · Aug 13

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

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aidd.bsky.social @aidd.bsky.social · Aug 9

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

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aidd.bsky.social @aidd.bsky.social · Aug 8

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

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AiChemist MSCA DN @aichemist.bsky.social · Jul 17

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 · Jul 8

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 · Jun 25

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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AiChemist MSCA DN @aichemist.bsky.social · Jun 16

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

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AiChemist MSCA DN @aichemist.bsky.social · Jun 12

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 · May 30

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 · May 21

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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AiChemist MSCA DN @aichemist.bsky.social · May 20

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

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Reposted

ACS Publications @pubs.acs.org · May 16

'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

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

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aidd.bsky.social @aidd.bsky.social · May 12

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!

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AiChemist MSCA DN @aichemist.bsky.social · Apr 23

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.

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aidd.bsky.social @aidd.bsky.social · Mar 28

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

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aidd.bsky.social @aidd.bsky.social · Mar 25

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.

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AiChemist MSCA DN @aichemist.bsky.social · Mar 5

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!

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Reposted

European Neural Network Society @e-nns.bsky.social · Mar 11

📢 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

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AiChemist MSCA DN @aichemist.bsky.social · Mar 4

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!

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Reposted

EBRAINS @ebrains.bsky.social · Feb 21

Participate in the 34th International Conference on Artificial Neural Networks from 9-12 September in Kaunas, Lithuania!

Do you have a proposal for a special session or workshop at the event? Make sure to send it in before 1 March!

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

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Reposted

European Neural Network Society @e-nns.bsky.social · Feb 20

34th International Conference on Artificial Neural Networks ICANN 2025

Submission system is now open.

Contribute to ICANN 2025 hosted in Kaunas, Lithuanian (Sep 9 - 12, 2025)

Submission deadline: March 15, 2025

See: e-nns.org/icann2025/su...

#ENNS #AI #NeuralNetworks #ML #MachineLearning

Submission – ICANN 2025

e-nns.org

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aidd.bsky.social @aidd.bsky.social · Feb 20

The #Tox24 Challenge was co-organized by @e-nns.bsky.social, @aidd.bsky.social and ChemResTox @pubs.acs.org. More models will be published soon. Stay tuned!