Advanced machine learning for Innovative Drug Discovery

Deliverables

First newsletter

Publication of the first newsletter

SS2 school report
Recruitment meeting

Minutes of the recruitment meeting

Minutes of the kick-off meeting
Communication and public engagement activities

Overview of communication and public engagement activities

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

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

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

Deliverables

Publications

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