Advanced machine learning for Innovative Drug Discovery

Rezultaty

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

Advertisement of positions

Publikacje

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

Autorzy: Alan Kai Hassen, Paula Torren-Peraire, Samuel Genheden, Jonas Verhoeven, Mike Preuss, Igor V. Tetko
Opublikowane w: NeurIPS 2022 Workshop AI4Science, 2022
Wydawca: OpenReview.net

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

Autorzy: Svensson, E., Hoedt, P.-J., Hochreiter, S., Klambauer, G.
Opublikowane w: 36th Conference on Neural Information Processing Systems (NeurIPS 2022), 2022
Wydawca: NeurIPS 2022
DOI: 10.5281/zenodo.8138500

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

Autorzy: Sanchez-Fernandez, A., Rumetshofer, E., Hochreiter, S., Klambauer, G.
Opublikowane w: International Conference on Learning Representations, 2022
Wydawca: MLDD workshop, ICLR 2022
DOI: 10.5281/zenodo.8137823

MC-LSTM: Mass-Conserving LSTM

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

Expressive Graph Informer Networks

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

Unsupervised Representation Learning for Proteochemometric Modeling

Autorzy: Kim, PT., Winter, R., Clevert, DA.
Opublikowane w: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2021, ISSN 1422-0067
Wydawca: Multidisciplinary Digital Publishing Institute (MDPI)

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

Autorzy: Radaeva, M., Ban, F., Zhang, F., LeBlanc, E., Lallous, N., Rennie, P.S., Gleave, M.E., Cherkasov, A.
Opublikowane w: Int. J. Mol. Sci., 2021, Strona(/y) 2493, ISSN 1422-0067
Wydawca: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/ijms22052493

Img2Mol – accurate SMILES recognition from molecular graphical depictions

Autorzy: Clevert, DA., Le, T., Winter, R., Montanari, F.
Opublikowane w: CHEMICAL SCIENCE, 2021, ISSN 2041-6520
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d1sc01839f

The Promise of AI for DILI Prediction

Autorzy: Vall, A., Sabnis, Y., Shi, J., Class, R., Hochreiter, S., Klambauer, G.
Opublikowane w: Front. Artif. Intell., 2021, ISSN 0922-6389
Wydawca: IOS Press
DOI: 10.3389/frai.2021.638410

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

Autorzy: Roland, T., Bock, C., Tschoellitsch, T., Maletzky, A., Hochreiter, S., Meier, J., Klambauer, G.
Opublikowane w: JOURNAL OF MEDICAL SYSTEMS, 2022, ISSN 0148-5598
Wydawca: 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

Autorzy: Kratzert, F., Klotz, D., Hochreiter, S., Nearing, GS.
Opublikowane w: HYDROLOGY AND EARTH SYSTEM SCIENCES, 2021, ISSN 1027-5606
Wydawca: European Geophysical Society
DOI: 10.5194/hess-25-2685-2021

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

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

Reagent Prediction with a Molecular Transformer Improves Reaction Data Quality

Autorzy: Andronov, M., Voinarovska, V., Andronova, N., Wand, M., Clevert, D.-A., Schmidhuber, J.
Opublikowane w: Chemical Science, 2023, ISSN 2573-2293
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d2sc06798f

Uncertainty estimation with deep learning for rainfall-runoff modeling

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

Modeling Non-Covalent Interatomic Interactions on a Photonic Quantum Computer

Autorzy: Sarkis, M., Fallani, A.,Tkatchenko, A.
Opublikowane w: 2023
Wydawca: arXiv
DOI: 10.48550/arxiv.2306.08544

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

Autorzy: Kopp, A., Hartog, P., Šícho, M., Godin, G., Tetko, I.V.
Opublikowane w: 2023
Wydawca: ChemRxiv
DOI: 10.26434/chemrxiv-2023-p8qcv

Equivariant Graph Neural Networks for Toxicity Prediction

Autorzy: Cremer, J., Medrano Sandonas, L., Tkatchenko, A., Clevert, D.A., De Fabritiis, G.
Opublikowane w: 2023, ISSN 2573-2293
Wydawca: ChemRxiv
DOI: 10.26434/chemrxiv-2023-9kb55

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