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
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! 👏
@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...
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
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
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!
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.
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.
May 2, 2025 at 7:31 AM
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.
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
#Photochemistry #MachineLearning
May 1, 2025 at 9:44 AM
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
#Photochemistry #MachineLearning
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
#MachineLearning #AIinChemistry
May 1, 2025 at 7:44 AM
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
#MachineLearning #AIinChemistry
@ninjani.bsky.social from @biozentrum.unibas.ch kicks off the afternoon session today by diving into the recent advancements in DL-driven protein structure prediction, with a focus on extending the application scope to modelling protein-ligand complexes.
#AlphaFold #ProteinPrediction #DeepLearning
#AlphaFold #ProteinPrediction #DeepLearning
April 30, 2025 at 12:47 PM
@ninjani.bsky.social from @biozentrum.unibas.ch kicks off the afternoon session today by diving into the recent advancements in DL-driven protein structure prediction, with a focus on extending the application scope to modelling protein-ligand complexes.
#AlphaFold #ProteinPrediction #DeepLearning
#AlphaFold #ProteinPrediction #DeepLearning
@marwinsegler.bsky.social, team lead at @microsoft.com Research AI for Science gives us an overview of the key concepts in synthesis planning and generative molecular design and his perspectives on the future of the field during his lecture at the AIChemist-CECAM School.
April 30, 2025 at 9:45 AM
@marwinsegler.bsky.social, team lead at @microsoft.com Research AI for Science gives us an overview of the key concepts in synthesis planning and generative molecular design and his perspectives on the future of the field during his lecture at the AIChemist-CECAM School.
Damien Laage of ENS-PSL shared his fascinating insights into the use of deep potential molecular simulations using NNs trained on high-quality QM data to explore chemical reactivity in solution and at interfaces with us during today's morning session.
#MachineLearning #AIinChemistry
#MachineLearning #AIinChemistry
April 30, 2025 at 9:39 AM
Damien Laage of ENS-PSL shared his fascinating insights into the use of deep potential molecular simulations using NNs trained on high-quality QM data to explore chemical reactivity in solution and at interfaces with us during today's morning session.
#MachineLearning #AIinChemistry
#MachineLearning #AIinChemistry
Day 3 of the AiChemist-CECAM School
@cecamevents.bsky.social is off to an great start with an overview of some of the ML-forcefield driven biomolecular simulation work being done at the Tkatchenko Lab at @uni.lu by @kabylda.bsky.social.
#ComputationalBiology #MachineLearning #AIinBiology
@cecamevents.bsky.social is off to an great start with an overview of some of the ML-forcefield driven biomolecular simulation work being done at the Tkatchenko Lab at @uni.lu by @kabylda.bsky.social.
#ComputationalBiology #MachineLearning #AIinBiology
April 30, 2025 at 7:47 AM
Day 3 of the AiChemist-CECAM School
@cecamevents.bsky.social is off to an great start with an overview of some of the ML-forcefield driven biomolecular simulation work being done at the Tkatchenko Lab at @uni.lu by @kabylda.bsky.social.
#ComputationalBiology #MachineLearning #AIinBiology
@cecamevents.bsky.social is off to an great start with an overview of some of the ML-forcefield driven biomolecular simulation work being done at the Tkatchenko Lab at @uni.lu by @kabylda.bsky.social.
#ComputationalBiology #MachineLearning #AIinBiology
Paula Torren Peraire gave us an introduction to the convergent retrosynthesis planning approach that she developed during her PhD at @www.helmholtz-munich.de and Janssen, also in collaboration with @astrazeneca.bsky.social.
#DrugDiscovery #Pharma #MachineLearning
#DrugDiscovery #Pharma #MachineLearning
April 29, 2025 at 12:37 PM
Paula Torren Peraire gave us an introduction to the convergent retrosynthesis planning approach that she developed during her PhD at @www.helmholtz-munich.de and Janssen, also in collaboration with @astrazeneca.bsky.social.
#DrugDiscovery #Pharma #MachineLearning
#DrugDiscovery #Pharma #MachineLearning
Day 2 of the AIChemist-CECAM School @cecamevents.bsky.social kicked off with a thought provoking talk on the proper selection molecular features in molecular property prediction from Guillaume Godin of Osmo Labs.
April 29, 2025 at 12:33 PM
Day 2 of the AIChemist-CECAM School @cecamevents.bsky.social kicked off with a thought provoking talk on the proper selection molecular features in molecular property prediction from Guillaume Godin of Osmo Labs.
Yesterday afternoon, we had the pleasure of hosting Fernanda Duarte from @ox.ac.uk, who gave a talk on chemical reaction modelling with machine learning potentials.
#MachineLearning #DrugDiscovery #Chemistry
#MachineLearning #DrugDiscovery #Chemistry
April 29, 2025 at 11:52 AM
Yesterday afternoon, we had the pleasure of hosting Fernanda Duarte from @ox.ac.uk, who gave a talk on chemical reaction modelling with machine learning potentials.
#MachineLearning #DrugDiscovery #Chemistry
#MachineLearning #DrugDiscovery #Chemistry
Alexandre Varnek aichemist.eu/unistra-supe... from @unistra.fr introduces art of navigation in large chemical spaces. The example of libraries comparison and selection of diverse compounds for extension of a company collection as well as selection of diverse DNA Encoded Libraries are explained.
April 28, 2025 at 10:18 AM
Alexandre Varnek aichemist.eu/unistra-supe... from @unistra.fr introduces art of navigation in large chemical spaces. The example of libraries comparison and selection of diverse compounds for extension of a company collection as well as selection of diverse DNA Encoded Libraries are explained.
Prof. Heather Kulik from MIT cheme.mit.edu/profile/heat... speaks about challenges in transition metal chemistry and how combination of machine learning as well computational chemistry (such as DFT) methods can be used to accelerate design of new catalysts.
April 28, 2025 at 8:11 AM
Prof. Heather Kulik from MIT cheme.mit.edu/profile/heat... speaks about challenges in transition metal chemistry and how combination of machine learning as well computational chemistry (such as DFT) methods can be used to accelerate design of new catalysts.
The AiChemist CECAM School starts with lecture of Prof. J.L. Reymond www.dcbp.unibe.ch/ueber_uns/personen/prof_dr_reymond_jean_louis/ from the Uni Bern with description of challenges to synthesise theoretically predicted compounds from GDB database. See whole program: www.cecam.org/workshop-det...
April 28, 2025 at 7:30 AM
The AiChemist CECAM School starts with lecture of Prof. J.L. Reymond www.dcbp.unibe.ch/ueber_uns/personen/prof_dr_reymond_jean_louis/ from the Uni Bern with description of challenges to synthesise theoretically predicted compounds from GDB database. See whole program: www.cecam.org/workshop-det...
The second day of the AiChemist Spring School in Lausanne is off to an exciting start with a lecture from Dr. Dongying Li about enhanced, AI-driven drug toxicity prediction methods under development at the FDA.
#DrugSafety #MachineLearning #Bioinformatics #Pharmacovigilance
#DrugSafety #MachineLearning #Bioinformatics #Pharmacovigilance
April 24, 2025 at 7:25 AM
The second day of the AiChemist Spring School in Lausanne is off to an exciting start with a lecture from Dr. Dongying Li about enhanced, AI-driven drug toxicity prediction methods under development at the FDA.
#DrugSafety #MachineLearning #Bioinformatics #Pharmacovigilance
#DrugSafety #MachineLearning #Bioinformatics #Pharmacovigilance
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.