Advanced machine learning for Innovative Drug Discovery

Resultado final

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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Publicaciones

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

Autores: Alan Kai Hassen, Paula Torren-Peraire, Samuel Genheden, Jonas Verhoeven, Mike Preuss, Igor V. Tetko
Publicado en: NeurIPS 2022 Workshop AI4Science, 2022
Editor: OpenReview.net

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

Autores: Svensson, E., Hoedt, P.-J., Hochreiter, S., Klambauer, G.
Publicado en: 36th Conference on Neural Information Processing Systems (NeurIPS 2022), 2022
Editor: NeurIPS 2022
DOI: 10.5281/zenodo.8138500

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

Autores: Sanchez-Fernandez, A., Rumetshofer, E., Hochreiter, S., Klambauer, G.
Publicado en: International Conference on Learning Representations, 2022
Editor: MLDD workshop, ICLR 2022
DOI: 10.5281/zenodo.8137823

MC-LSTM: Mass-Conserving LSTM

Autores: Hoedt, PJ., Kratzert, F., Klotz, D., Halmich, C., Holzleitner, M., Nearing, G., Hochreiter, S., Klambauer, G.
Publicado en: INTERNATIONAL CONFERENCE ON MACHINE LEARNING, 2021, ISSN 2640-3498
Editor: Cambridge MA: JMLR
DOI: 10.5281/zenodo.8138359

Expressive Graph Informer Networks

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

Unsupervised Representation Learning for Proteochemometric Modeling

Autores: Kim, PT., Winter, R., Clevert, DA.
Publicado en: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2021, ISSN 1422-0067
Editor: Multidisciplinary Digital Publishing Institute (MDPI)

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

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

Img2Mol – accurate SMILES recognition from molecular graphical depictions

Autores: Clevert, DA., Le, T., Winter, R., Montanari, F.
Publicado en: CHEMICAL SCIENCE, 2021, ISSN 2041-6520
Editor: Royal Society of Chemistry
DOI: 10.1039/d1sc01839f

The Promise of AI for DILI Prediction

Autores: Vall, A., Sabnis, Y., Shi, J., Class, R., Hochreiter, S., Klambauer, G.
Publicado en: Front. Artif. Intell., 2021, ISSN 0922-6389
Editor: IOS Press
DOI: 10.3389/frai.2021.638410

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

Autores: Roland, T., Bock, C., Tschoellitsch, T., Maletzky, A., Hochreiter, S., Meier, J., Klambauer, G.
Publicado en: JOURNAL OF MEDICAL SYSTEMS, 2022, ISSN 0148-5598
Editor: 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

Autores: Kratzert, F., Klotz, D., Hochreiter, S., Nearing, GS.
Publicado en: HYDROLOGY AND EARTH SYSTEM SCIENCES, 2021, ISSN 1027-5606
Editor: European Geophysical Society
DOI: 10.5194/hess-25-2685-2021

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

Autores: Gauch, M., Kratzert, F., Klotz, D., Nearing, G., Lin, J., Hochreiter, S.
Publicado en: HYDROLOGY AND EARTH SYSTEM SCIENCES, 2021, ISSN 1027-5606
Editor: European Geophysical Society
DOI: 10.5194/hess-25-2045-2021

Reagent Prediction with a Molecular Transformer Improves Reaction Data Quality

Autores: Andronov, M., Voinarovska, V., Andronova, N., Wand, M., Clevert, D.-A., Schmidhuber, J.
Publicado en: Chemical Science, 2023, ISSN 2573-2293
Editor: Royal Society of Chemistry
DOI: 10.1039/d2sc06798f

Uncertainty estimation with deep learning for rainfall-runoff modeling

Autores: Klotz, D., Kratzert, F., Gauch, M., Sampson, AK., Brandstetter, J., Klambauer, G., Hochreiter, S., Nearing, G.
Publicado en: HYDROLOGY AND EARTH SYSTEM SCIENCES, 2022, ISSN 1027-5606
Editor: European Geophysical Society
DOI: 10.5194/hess-26-1673-2022

Modeling Non-Covalent Interatomic Interactions on a Photonic Quantum Computer

Autores: Sarkis, M., Fallani, A.,Tkatchenko, A.
Publicado en: 2023
Editor: arXiv
DOI: 10.48550/arxiv.2306.08544

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

Autores: Kopp, A., Hartog, P., Šícho, M., Godin, G., Tetko, I.V.
Publicado en: 2023
Editor: ChemRxiv
DOI: 10.26434/chemrxiv-2023-p8qcv

Equivariant Graph Neural Networks for Toxicity Prediction

Autores: Cremer, J., Medrano Sandonas, L., Tkatchenko, A., Clevert, D.A., De Fabritiis, G.
Publicado en: 2023, ISSN 2573-2293
Editor: ChemRxiv
DOI: 10.26434/chemrxiv-2023-9kb55

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