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Advanced machine learning for Innovative Drug Discovery

Deliverables

First newsletter

Publication of the first newsletter

SS2 school report

SS2 school report

Recruitment meeting

Minutes of the recruitment meeting

Minutes of the kick-off meeting

Minutes of the kick-off meeting

Communication and public engagement activities

Overview of communication and public engagement activities

SS1 school report

SS1 school report

Web site

The web site and web application system is established

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Publications

Mind the Retrosynthesis Gap: Bridging the divide between Single-step and Multi-step Retrosynthesis Prediction

Author(s): Alan Kai Hassen, Paula Torren-Peraire, Samuel Genheden, Jonas Verhoeven, Mike Preuss, Igor V. Tetko
Published in: NeurIPS 2022 Workshop AI4Science, 2022
Publisher: OpenReview.net

Robust Task-Specific Adaption of Models for Drug-Target Interaction Prediction

Author(s): Svensson, E., Hoedt, P.-J., Hochreiter, S., Klambauer, G.
Published in: 36th Conference on Neural Information Processing Systems (NeurIPS 2022), 2022
Publisher: NeurIPS 2022
DOI: 10.5281/zenodo.8138500

Robust task-specific adaption of models for drug-target interaction prediction.

Author(s): Svensson, E., Hoedt, P.-J., Hochreiter, S., Klambauer, G.
Published in: Issue In NeurIPS2023 AI4Science Workshop November 28, 2022, 2022
Publisher: NeurIPS

Contrastive Learning of Image- and Structure-Based Representations in Drug Discovery

Author(s): Sanchez-Fernandez, A., Rumetshofer, E., Hochreiter, S., Klambauer, G.
Published in: International Conference on Learning Representations, 2022
Publisher: MLDD workshop, ICLR 2022
DOI: 10.5281/zenodo.8137823

MC-LSTM: Mass-Conserving LSTM

Author(s): Hoedt, PJ., Kratzert, F., Klotz, D., Halmich, C., Holzleitner, M., Nearing, G., Hochreiter, S., Klambauer, G.
Published in: INTERNATIONAL CONFERENCE ON MACHINE LEARNING, 2021, ISSN 2640-3498
Publisher: Cambridge MA: JMLR
DOI: 10.5281/zenodo.8138359

Expressive Graph Informer Networks

Author(s): Simm, J., Arany, A., De Brouwer, E., Moreau, Y.
Published in: MACHINE LEARNING, OPTIMIZATION, AND DATA SCIENCE (LOD 2021), PT II, Book Series Title: Lecture Notes in Computer Science, 2022, ISSN 0302-9743
Publisher: Springer Verlag
DOI: 10.1007/978-3-030-95470-3_15

Modern Hopfield Networks and Attention for Immune Repertoire Classification

Author(s): Widrich, M., Schäfl, B., Pavlovic, M., Ramsauer, H., Gruber, L., Holzleitner, M., Brandstetter, J., Sandve, G. K., Greiff, V., Hochreiter, S., Klambauer, G.
Published in: Advances in Neural Information Processing Systems 33 (NeurIPS 2020), 2020, ISSN 2331-8422
Publisher: ArXiv.org
DOI: 10.48550/arxiv.2007.13505

Unsupervised Representation Learning for Proteochemometric Modeling

Author(s): Kim, PT., Winter, R., Clevert, DA.
Published in: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2021, ISSN 1422-0067
Publisher: Multidisciplinary Digital Publishing Institute (MDPI)

Development of Novel Inhibitors Targeting the D-Box of the DNA Binding Domain of Androgen Receptor

Author(s): Radaeva, M., Ban, F., Zhang, F., LeBlanc, E., Lallous, N., Rennie, P.S., Gleave, M.E., Cherkasov, A.
Published in: Int. J. Mol. Sci., 2021, Page(s) 2493, ISSN 1422-0067
Publisher: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/ijms22052493

Img2Mol – accurate SMILES recognition from molecular graphical depictions

Author(s): Clevert, DA., Le, T., Winter, R., Montanari, F.
Published in: CHEMICAL SCIENCE, 2021, ISSN 2041-6520
Publisher: Royal Society of Chemistry
DOI: 10.1039/d1sc01839f

The Promise of AI for DILI Prediction

Author(s): Vall, A., Sabnis, Y., Shi, J., Class, R., Hochreiter, S., Klambauer, G.
Published in: Front. Artif. Intell., 2021, ISSN 0922-6389
Publisher: IOS Press
DOI: 10.3389/frai.2021.638410

Domain Shifts in Machine Learning Based Covid-19 Diagnosis From Blood Tests

Author(s): Roland, T., Bock, C., Tschoellitsch, T., Maletzky, A., Hochreiter, S., Meier, J., Klambauer, G.
Published in: JOURNAL OF MEDICAL SYSTEMS, 2022, ISSN 0148-5598
Publisher: Kluwer Academic/Plenum Publishers
DOI: 10.1007/s10916-022-01807-1

A note on leveraging synergy in multiple meteorological data sets with deep learning for rainfall-runoff modeling

Author(s): Kratzert, F., Klotz, D., Hochreiter, S., Nearing, GS.
Published in: HYDROLOGY AND EARTH SYSTEM SCIENCES, 2021, ISSN 1027-5606
Publisher: European Geophysical Society
DOI: 10.5194/hess-25-2685-2021

Rainfall-runoff prediction at multiple timescales with a single Long Short-Term Memory network

Author(s): Gauch, M., Kratzert, F., Klotz, D., Nearing, G., Lin, J., Hochreiter, S.
Published in: HYDROLOGY AND EARTH SYSTEM SCIENCES, 2021, ISSN 1027-5606
Publisher: European Geophysical Society
DOI: 10.5194/hess-25-2045-2021

Reagent Prediction with a Molecular Transformer Improves Reaction Data Quality

Author(s): Andronov, M., Voinarovska, V., Andronova, N., Wand, M., Clevert, D.-A., Schmidhuber, J.
Published in: Chemical Science, 2023, ISSN 2573-2293
Publisher: Royal Society of Chemistry
DOI: 10.1039/d2sc06798f

Uncertainty estimation with deep learning for rainfall-runoff modeling

Author(s): Klotz, D., Kratzert, F., Gauch, M., Sampson, AK., Brandstetter, J., Klambauer, G., Hochreiter, S., Nearing, G.
Published in: HYDROLOGY AND EARTH SYSTEM SCIENCES, 2022, ISSN 1027-5606
Publisher: European Geophysical Society
DOI: 10.5194/hess-26-1673-2022

Modeling Non-Covalent Interatomic Interactions on a Photonic Quantum Computer

Author(s): Sarkis, M., Fallani, A.,Tkatchenko, A.
Published in: 2023
Publisher: arXiv
DOI: 10.48550/arxiv.2306.08544

openOCHEM consensus model wins Kaggle First EUOS/SLAS Joint Compound Solubility Challenge

Author(s): Kopp, A., Hartog, P., Šícho, M., Godin, G., Tetko, I.V.
Published in: 2023
Publisher: ChemRxiv
DOI: 10.26434/chemrxiv-2023-p8qcv

Equivariant Graph Neural Networks for Toxicity Prediction

Author(s): Cremer, J., Medrano Sandonas, L., Tkatchenko, A., Clevert, D.A., De Fabritiis, G.
Published in: 2023, ISSN 2573-2293
Publisher: ChemRxiv
DOI: 10.26434/chemrxiv-2023-9kb55

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