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Sepp HochreiterInstitute for Machine Learning, Johannes Kepler University LinzVerified email at ml.jku.at
Günter KlambauerAssoc. Prof., LIT AI Lab & Institute for Machine Learning, Johannes Kepler UniversityVerified email at bioinf.jku.at
Djork-Arné ClevertPfizer, VP, Machine Learning ResearchVerified email at pfizer.com
Igor V. TetkoBIGCHEM GmbH & Helmholtz MunichVerified email at helmholtz-munich.de
Samuel GenhedenR&D AstraZeneca, GothenburgVerified email at astrazeneca.com
Ana Sanchez-FernandezJohannes Kepler University Linz, Janssen PharmaceuticaVerified email at ml.jku.at
Alan Kai HassenPhD Candidate, Leiden UniversityVerified email at liacs.leidenuniv.nl
Mike PreussUniversiteit LeidenVerified email at liacs.leidenuniv.nl
Varvara VoinarovskaPhD student at TUM and AstraZenecaVerified email at mytum.de
Emma SvenssonPhD Student at Institute for Machine Learning, Johannes Kepler University Linz, AustriaVerified email at ml.jku.at
Paula Torren-PeraireDoctoral Researcher, Janssen Pharmaceutica NVVerified email at its.jnj.com
Juergen SchmidhuberKing Abdullah University of Science and Technology / The Swiss AI Lab, IDSIA / University of LuganoVerified email at kaust.edu.sa
Mikhail AndronovPhD Student, Pfizer, IDSIA/USI/SUPSIVerified email at usi.ch
Mariia RadaevaThe University of British ColumbiaVerified email at prostatecentre.com
Alessio FallaniUniversity of LuxembourgVerified email at student.uni.lu
Michael WandThe Swiss AI Lab IDSIA, USI & SUPSI / MeDiTech, SUPSIVerified email at idsia.ch
Ola EngkvistAstraZeneca R&D Gothenburg Orcid:0000-0003-4970-6461Verified email at astrazeneca.com
Vincenzo PalmacciBayer AG, University of ViennaVerified email at unet.univie.ac.at
Paul CzodrowskiProfessor for physical chemistryVerified email at uni-mainz.de
Yasmine NahalAalto UniversityVerified email at aalto.fi

AIDD publications

Horizon2020 Marie Skłodowska-Curie Innovative Training Network European Industrial Doctorate

Verified email at ai-dd.eu - Homepage

AI chemoinformatics cheminformatics


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Rainfall–runoff prediction at multiple timescales with a single Long Short-Term Memory network M Gauch, F Kratzert, D Klotz, G Nearing, J Lin, S Hochreiter Hydrology and Earth System Sciences 25 (4), 2045-2062, 2021	142	2021
Uncertainty estimation with deep learning for rainfall–runoff modeling D Klotz, F Kratzert, M Gauch, A Keefe Sampson, J Brandstetter, ... Hydrology and Earth System Sciences 26 (6), 1673-1693, 2022	70	2022
Mc-lstm: Mass-conserving lstm PJ Hoedt, F Kratzert, D Klotz, C Halmich, M Holzleitner, GS Nearing, ... International conference on machine learning, 4275-4286, 2021	66	2021
A note on leveraging synergy in multiple meteorological data sets with deep learning for rainfall–runoff modeling F Kratzert, D Klotz, S Hochreiter, GS Nearing Hydrology and Earth System Sciences 25 (5), 2685-2703, 2021	56	2021
Img2Mol–accurate SMILES recognition from molecular graphical depictions DA Clevert, T Le, R Winter, F Montanari Chemical science 12 (42), 14174-14181, 2021	56	2021
The promise of AI for DILI prediction A Vall, Y Sabnis, J Shi, R Class, S Hochreiter, G Klambauer Frontiers in Artificial Intelligence 4, 638410, 2021	34	2021
Contrastive learning of image-and structure-based representations in drug discovery A Sanchez-Fernandez, E Rumetshofer, S Hochreiter, G Klambauer ICLR2022 Machine Learning for Drug Discovery, 2022	21	2022
Development of novel inhibitors targeting the d-box of the dna binding domain of androgen receptor M Radaeva, F Ban, F Zhang, E LeBlanc, N Lallous, PS Rennie, ... International journal of molecular sciences 22 (5), 2493, 2021	18	2021
Domain shifts in machine learning based Covid-19 diagnosis from blood tests T Roland, C Böck, T Tschoellitsch, A Maletzky, S Hochreiter, J Meier, ... Journal of Medical Systems 46 (5), 23, 2022	17	2022
Equivariant graph neural networks for toxicity prediction J Cremer, L Medrano Sandonas, A Tkatchenko, DA Clevert, G De Fabritiis Chemical Research in Toxicology 36 (10), 1561-1573, 2023	13	2023
Reagent prediction with a molecular transformer improves reaction data quality M Andronov, V Voinarovska, N Andronova, M Wand, DA Clevert, ... Chemical Science 14 (12), 3235-3246, 2023	10	2023
CLOOME: contrastive learning unlocks bioimaging databases for queries with chemical structures A Sanchez-Fernandez, E Rumetshofer, S Hochreiter, G Klambauer Nature Communications 14 (1), 7339, 2023	9	2023
Unsupervised representation learning for proteochemometric modeling PT Kim, R Winter, DA Clevert International Journal of Molecular Sciences 22 (23), 12882, 2021	8	2021
When yield prediction does not yield prediction: an overview of the current challenges V Voinarovska, M Kabeshov, D Dudenko, S Genheden, IV Tetko Journal of Chemical Information and Modeling 64 (1), 42-56, 2023	5	2023
Models matter: The impact of single-step retrosynthesis on synthesis planning P Torren-Peraire, AK Hassen, S Genheden, J Verhoeven, DA Clevert, ... arXiv preprint arXiv:2308.05522, 2023	5	2023
Mind the retrosynthesis gap: Bridging the divide between single-step and multi-step retrosynthesis prediction AK Hassen, P Torren-Peraire, S Genheden, J Verhoeven, M Preuss, ... arXiv preprint arXiv:2212.11809, 2022	5	2022
Robust task-specific adaption of models for drug-target interaction prediction E Svensson, PJ Hoedt, S Hochreiter, G Klambauer NeurIPS 2022 AI for Science: Progress and Promises, 2022	4	2022
HyperPCM: Robust Task-Conditioned Modeling of Drug–Target Interactions E Svensson, PJ Hoedt, S Hochreiter, G Klambauer Journal of Chemical Information and Modeling, 2024	2	2024
Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molecule Generation T Le, J Cremer, F Noé, DA Clevert, K Schütt arXiv preprint arXiv:2309.17296, 2023	2	2023
Expressive graph informer networks J Simm, A Arany, E De Brouwer, Y Moreau International Conference on Machine Learning, Optimization, and Data Science …, 2021	2	2021

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