04.03 The final AIDD School will be taking place in Berlin, from 04.03 til 13.03. Lectures and workshops will be run in hybrid mode where possible.
21.02 Mikhail Andronov will give a talk based on his recently uploaded pre-print, titled "A reagent-driven visual method for analyzing chemical reaction data" at 14:00 CET. Microsoft Teams Meeting ID: 345 155 504 875, passcode: prcMgk
08.02 The EPAA has published its call for the 2024 3Rs Student Grants, which will sponsor students to participate in the major 3Rs events in 2024. They will award a full grant of 1000€ and a half grant of 500€ for ESTIV 2024, EUSAAT 2024 and EUROTOX 2024. Email your applications to firstname.lastname@example.org by midnight on 15.04.24 for ESTIV and 17.06.24 for EUSAAT and EUROTOX. Good luck!
20.12 “When yield prediction does not yield prediction: an overview of the current challenges” is published in Journal of Chemical Information and Modelling
12.12 Igor Tetko gave a lecture, titled "OCHEM, openOCHEM and beyond: use of Advanced machIne learning (AI) in Chemistry" at PharmaCampus-Kolloquium, University of Münster (see summary)
12.12 Julian Cremer gave an online lecture, titled "Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molecule Generation"
28.11 Arslan Masood gave an online lecture titled "Dissecting Drug-Induced-Liver-Injury"
13.11 CLOOME: contrastive learning unlocks bioimaging databases for queries with chemical structures by Ana Sanchez-Fernandez has been published in Nature Communications
25.10 Rosa Friesacher gave an online lecture, titled "Understanding Model Uncertainty and Enhancing Probability Calibration in Neural Networks"
21.09 Prep-print of When yield prediction does not yield prediction: an overview of the current challenges by Varvara Voinarovska is published
19.09 Varvara Voinarovska gave an online lecture titled “When yield prediction does not yield prediction: an overview of the current challenges”
10.09 Equivariant Graph Neural Networks for Toxicity Prediction by Julian Cremer has been published in Chemical Research in Toxicology and got high recognition as
21.08 Special Issue "AI meets Toxicology" is out at ChemResTox featuring 25 articles on cutting-edge machine learning applications, from classical methods to generativeAI to equivariant neural networks for improved estimation of human toxicity
13.08 Paula Torren gave a talk "Models Matter: The Impact of Single-Step Retrosynthesis on Synthesis Planning" at ACS meeting in San Francisco
10.08 Prep-print of "Models Matter: The Impact of Single-Step Retrosynthesis on Synthesis Planning" by Paula Torren and Alan Hassen is published
24.07 Igor Tetko gave lecture and provided practical demonstration "Development of QSAR/QSPR models using representation learning and descriptor based methods using openOCHEM. Which ones are better?" during OpenTox Summer 2023 School
09.07 Igor Tetko gave on-line presentation "Science is fun but not only: career perspectives for young talented researchers in a modern society" with a focus on opportunities in European Union and Germany
03-07.07 Fifth School of the project (open only to project partners) was organized at AstraZeneca
29.06 Igor Tetko gave on-line presentation and lecture "Introduction to Machine Learning and best practices for development and validation of QSPR/QSAR models using OCHEM"
19-20.06 Igor Tetko presented OCHEM during the Final Workshop of the EU LIFE CONCERT REACH project
26.05 Paula Torren gave a talk "Enhancing Chemical Synthesis Planning through Combining Single-Step and Multi-Step Retrosynthesis Prediction Strategies" at the seminar of Institute of Structural Biology
25.05 Invited lecture to present winning model of the Kaggle 1st EUOS/SLAS Joint Challenge: Compound Solubility Challenge at SLAS 2023 conference in Brussels by HMGU team
17.05 On-line seminar of Son Ha FSL-CP: Few-shot Prediction of small molecule activity using cell microscopy images
05.o4 An announcement for PM position is available. See details and apply!
01.04 Our Project Manager, Marchela Pandelova got full-time permanent position at HMGU. We sincerely congratulate her and thank for nice work!
9.03 A team from HMGU won the 1st EUOS/SLAS Joint Challenge: Compound Solubility Challenge
8.03 On-line Seminar Alessio Fallani: "Extending 3D generative modeling of molecules with quantum-mechanical properties"
01.02 On-line Seminar by M. Andronov "Reagent prediction with a transformer and its benefits for reaction product prediction" and by J. Cremer "Equivariant Graph Neural Networks for Toxicity Prediction"
01.02 Mathias Hilfiker has started as new fellow at the University of Luxembourg. Welcome Mathias!
02.12. Public lecture of Vincenzo Palmacci at Bologna University "Drug Discovery and Cheminformatics: discovering new drugs in the Big Data era"
02.12. Several AIDD participants joined Thirty-sixth Conference on Neural Information Processing Systems were they presented their works
29.11 Chelonia has joined AIDD as a new associated partner to promote dissemination and outreach activities
25.11 Fourth AIDD conference will take place in Finland, 15-22 March 2023 (place and program will be announced soon)
17-25.10. Third AIDD conference took place at nice and a peaceful University city of Löwen
10.10 Program of Third School at KUL is announced
15.07 Open source OCHEM is published at https://github.com/openochem
13.07 "A tour through molecular representations in AI-driven drug discovery" by Laurianne David
22.06 On-line Seminar "AIDD Codebase: a Framework for Model Integration, Collaboration and Sharing" by Emma Svensson and Peter Hartog (only to AIDD partners), 13:00
17.06 Fourth newsletter is on-line
08.06.2022 On-line Seminar "Contrastive Learning of Image and Structure-Based Representations in Drug Discovery" by Ana Sanchez-Fernandez
19.05 Lecture "Latent-space Chemistry: Deep Learning for Drug Discovery" by Djork-Arné Clevert at "Simulation and AI in the Future of Science - Beilstein Bozen Symposium", Hotel Jagdschloss Niederwald - Rüdesheim, Germany
09.05-18.05 Summer School on "Advanced Machine Learning", Lugano, Switzerland
17.03 Alessio Fallani gave a talk "Towards the inverse design of molecules with targeted quantum-mechanical properties" at APS March Meeting 2022, https://meetings.aps.org/Meeting/MAR22/Session/T49.13
16.03. On-line Seminar on presentation of the paper "A survey of human-in-the-loop for machine learning" by Yasmine Nahal. The presentation is available here.
27.01 On-line Seminar on presentation of the paper " Coarse graining molecular dynamics with graph neural networks" by Andrey Mossyayev. The presentation is available here.
09.12 The ESR3 position is filled.
08.12 On-line Seminar on presentation of the paper "Non-Autoregressive Electron Redistribution Modeling for Reaction Prediction" written by Hangrui Bi, Hengyi Wang, Chence Shi, Connor Coley, Jian Tang, Hongyu Guo. http://proceedings.mlr.press/v139/bi21a/bi21a.pdf Mikhail Andronov presented the paper and answered all the questions. All fellows participated.
09.11 ESR3 position is advertised on https://euraxess.ec.europa.eu/jobs/660545
05.11 The ESR3 position is reopened.
29.10 Hiking in Schliersee region. closing the School.
19.10-28.10 Lectures and workshop on HMGU Campus. Some of the lectures were given by Zoom.
18.10 The first School is started. Welcome party in Biergarten Chinesischen Turrm in Muenchen.
07.10 The ESR1 position is filled
20.08 The ESR1 position is advertised on https://www.linkedin.com/posts/esbenbjerrum_phd-positions-activity-6834394790017216512-Agzj and https://twitter.com/ChemITnerf/status/1428630595492536321?s=20
18.08 The ESR1 position is reopened. Announcement is published on https://euraxess.ec.europa.eu/jobs/675339
17.08 The ESR3 position is filled.
07.07 The ESR3 position is published on https://euraxess.ec.europa.eu/jobs/660545
30.06 Reopen of the ESR3 position
30.06 General Assembly meeting
25.05 Candidates are notified about the results of the interviews. 15 fellows were nominated to 15 ESR projects.
28.04 - 14.05 Recruitment meetings via a series of Zoom meetings are conducted.
18.04 Deadline for application submission, 260 submissions are received.
18.03 Positions are announced on Mendeley https://www.mendeley.com/careers/job/phd-positions-aidd-h2020-msca-itn-2020-project-development-interpretable-deep-neural-networks
17.03 Positions are announced on nature.com https://www.nature.com/naturecareers/job/15-phd-positions-development-of-one-chemistry-unified-and-interpretable-deep-neural-networks-model-for-drug-discovery-helmholtz-zentrum-munchen-german-research-center-for-environmental-health-hmgu-737900
17.03 Positions are announced on the LinkedIn https://www.linkedin.com/jobs/view/2443203197
08.03 Positions are announced on the LinkedIn http://www.linkedin.com/hiring/jobs/2452233083
02.03 Job offers on http://www.ccl.net/cca/jobs/joblist/mess0053939.shtml
26.01 Kick-off meeting, introductory presentations of the Partners are below:
- Helmholtz Zentrum Muenchen introduction to the Project AIDD and Chemoinformatics Group at HMGU
- Bayer Aktiengesellschaft
- Janssen Pharmaceutica Nv
- Aalto- korkeakoulusäätio sr
- Freie Universität Berlin
- Katholieke Universiteit Leuven
- Universität Linz
- Scuola Universitaria Professionale della Svizzera Italiana
- Technical University of Dortmund
- Universiteit Leiden
- Université du Luxembourg
- University of Vienna
19.01 AIDD project is on Twitter https://twitter.com/AiddOne
15.01 Job offers on https://euraxess.ec.europa.eu/jobs/594580
14.01 Project announcement on researchgate.net
01.01 LINZ announcement
01.01 Project started
24.09 Press release of Enamine
18.09 Press release of UPF
24.08 The project is signed by HMGU and EU
08.06 The web site of the project is launched
26.05 AIDD project is selected for funding by EU