Advanced machine learning for Innovative Drug Discovery

Deliverables

Other (1)

First newsletter

Publication of the first newsletter

Websites, patent fillings, videos etc. (2)

Web site

The web site and web application system is established

Advertisement of positions

Documents, reports (2)

Recruitment meeting

Minutes of the recruitment meeting

Minutes of the kick-off meeting

Publications

Conference proceedings (5)

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

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

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

Author(s): Sanchez-Fernandez, A., Rumetshofer, E., Hochreiter, S., Klambauer, G.
Published in: 2022
Publisher: MLDD workshop, ICLR 2022

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: NTERNATIONAL CONFERENCE ON MACHINE LEARNING, 2021, ISSN 2640-3498
Publisher: Cambridge MA: JMLR

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

Non-peer reviewed articles (8)

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)

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

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: ChemRxiv, 2022, ISSN 2573-2293
Publisher: ChemRxiv
DOI: 10.26434/chemrxiv-2022-sn2kr

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