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Sanchez-Fernandez, A.; Rumetshofer, E.; Hochreiter, S.; Klambauer, G. Contrastive learning of image- and structure-based representations in drug discovery, ICLR2022 Machine Learning for Drug Discovery, 2022.
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Clevert, D.-A.; Le, T.; Winter, R.; Montanari, F., Img2Mol – accurate SMILES recognition from molecular graphical depictions. Chemical Science 2021, 12 (42), 14174-14181.
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Gauch, M.; Kratzert, F.; Klotz, D.; Nearing, G.; Lin, J.; Hochreiter, S., Rainfall–runoff prediction at multiple timescales with a single Long Short-Term Memory network. Hydrol. Earth Syst. Sci. 2021, 25 (4), 2045-2062.
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Kim, P. T.; Winter, R.; Clevert, D.-A., Unsupervised Representation Learning for Proteochemometric Modeling. Int. J. Mol. Sci. 2021, 22 (23).
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Vall, A.; Sabnis, Y.; Shi, J.; Class, R.; Hochreiter, S.; Klambauer, G., The Promise of AI for DILI Prediction. Frontiers in Artificial Intelligence 2021, 4.
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Widrich, M.; Schäfl, B.; Pavlovic, M.; Ramsauer, H.; Gruber, L.; Holzleitner, M.; Brandstetter, J.; Sandve, G. K.; Greiff, V.; Hochreiter, S.; Klambauer, G. Modern hopfield networks and attention for immune repertoire classification, Advances in Neural Information Processing Systems, 2020.