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Reposted by AiChemist MSCA DN

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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Reposted by AiChemist MSCA DN

Igor Tetko @itetko.bsky.social · 10d

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 · Sep 4

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 · 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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Reposted by AiChemist MSCA DN

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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AiChemist MSCA DN @aichemist.bsky.social · Jul 28

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!

AiChemist MSCA DN @aichemist.bsky.social · Jul 22

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 · Jul 17

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 · 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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Reposted by AiChemist MSCA DN

Andrea Hunklinger @ahunklinger.bsky.social · Jun 25

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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Reposted by AiChemist MSCA DN

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 25

Congratulations to @m-iwan.bsky.social with his first publication!

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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Reposted by AiChemist MSCA DN

ACS Publications @pubs.acs.org · May 30

'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 · 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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Reposted by AiChemist MSCA DN

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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AiChemist MSCA DN @aichemist.bsky.social · May 14

Thanks Jay!

Reposted by AiChemist MSCA DN

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 · May 2

The final day of the AIChemist-CECAM School @cecamevents.bsky.social has started - time flies when you're having fun! @pschwllr.bsky.social recaps the work done over recent years towards developing complementary AI systems that bridge the gap between computational design and experimental reality.

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AiChemist MSCA DN @aichemist.bsky.social · May 1

Julia Westermayr shares her *illuminating* insights into using ML potentials to model excited states in molecules - a challenging problem which is extremely important for studying processes relevant to nature and life as we know it.

#Photochemistry #MachineLearning

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AiChemist MSCA DN @aichemist.bsky.social · May 1

Day 4 of the AIChemist-CECAM @cecamevents.bsky.social has started! @micheleceriotti.bsky.social of @materials-epfl.bsky.social gives an overview of ML-based surrogate models for studying behaviour of materials in realistic conditions with uncompromising accuracy.

#MachineLearning #AIinChemistry

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