Publications

2021

D. Flam-Shepherd, T. Wu, X. Gu, A. Cervera-Lierta, M. Krenn, and A. Aspuru-Guzik (2021) Learning Interpretable Representations of Entanglement in Quantum Optics Experiments using Deep Generative Models. arXiv:2109.02490, 2021-09-06. (more) (download)

P. Ghamisi, K. R. Shahi, P. Duan, B. Rasti, S. Lorenz, R. Booysen, S. Thiele, I. C. C. Acosta, M. Kirsch, and R. Gloaguen (2021) The Potential of Machine Learning for a More Responsible Sourcing of Critical Raw Materials. IEEE Journal of Selected Topics in Applied Earth Observations and Remote Sensing, 2021-09-01. (more) (download)

A. Gruca, P. Herruzo, P. Rípodas, A. Kucik, C. Briese, M. K. Kopp, S. Hochreiter, P. Ghamisi, and D. P. Kreil (2021) CDCEO’21 – First Workshop on Complex Data Challenges in Earth Observation. In Proceedings of the 30th ACM International Conference on Information and Knowledge Management (CIKM ’21), November 1–5, 2021, Virtual Event, QLD, Australia. ACM, New York, NY, USA. (in press). (more) (download)

M. Krenn, J. Kottmann, N. Tischler, and A. Aspuru-Guzik (2021) Conceptual Understanding through Efficient Automated Design of Quantum Optical Experiments. Physical Review X, 11, 3, 031044, 2021-08-26. (more) (download)

Y. Han, M. Yin, P. Duan, and P. Ghamisi (2021) Edge-Preserving Filtering-Based Dehazing for Remote Sensing Images. IEEE Geoscience and Remote Sensing Letters, in press. 2021-08-17. (more) (download)

M. Kopp, D. Kreil, M. Neun, D. Jonietz, H. Martin, P. Herruzo, A. Gruca, A. Soleymani, F. Wu, Y. Liu, J. Xu, J. Zhang, J. Santokhi, A. Bojesomo, H. Al Marzouqi, P. Liatsis, P. H. Kwok, Q. Qi, and S. Hochreiter (2021) Traffic4cast at NeurIPS 2020 – Yet More on the Unreasonable Effectiveness of Gridded Geo-Spatial Processes. Proceedings of the NeurIPS 2020 Competition and Demonstration Track, PMLR, 133, 325-343, 2021. (more) (download)

M. Mc Cutchan, A. J. Comber, I. Giannopoulos, and a. M. Canestrini (2021) Semantic Boosting: Enhancing Deep Learning Based LULC Classification. Remote Sensing, 13, 16, 3197, 2021-08-12. (more) (download)

N. Alinaghi, M. Kattenbeck, A. Golab, and I. Giannopoulos (2021) Will You Take this Turn? Gaze-Based Turning Activity Recognition During Navigation. Leibniz International Proceedings in Informatics, 11th International Conference on Geographic Information Science (GIScience 2021) - Part 2, 5, 1-16. (more)

J. Yue, D. Zhu, L. Fang, P. Ghamisi, and Y. Wang (2021) Adaptive Spatial Pyramid Constraint for Hyperspectral Image Classification with Limited Training Samples. IEEE Transactions on Geoscience and Remote Sensing, 2021-07-20. (more) (download)

O. Ghorbanzadeh, A. Crivellari, P. Ghamisi, H. Shahabi, and T. Blaschke (2021) A Comprehensive Transferability Evaluation of U-Net and ResU-Net for Landslide Detection from Sentinel-2 Data. Scientific Reports, 11, 14629, 2021-07-16. (more) (download)

C. Shen, M. Krenn, S. Eppel, and A. Aspuru-Guzik (2021) Deep Molecular Dreaming: Inverse machine learning for de-novo molecular design and interpretability with surjective representations. Machine Learning: Science and Technology, 2, 3, 03LT02, 2021-07-13. (more) (download)

P. A. Robert, R. Akbar, R. Frank, M. Pavlović, M. Widrich, I. Snapkov, M. Chernigovskaya, L. Scheffer, A. Slabodkin, B. B. Mehta, M. Ha Vu, A. Prósz, K. Abram, A. Olar, E. Miho, D. T. T. Haug, F. Lund-Johansen, S. Hochreiter, I. H. Haff, G. Klambauer, G. K. Sandve, and V. Greiff (2021) One Billion Synthetic 3D-Antibody-Antigen Complexes Enable Unconstrained Machine-Learning Formalized Investigation of Antibody Specificity Prediction. bioRxiv, doi:10.1101/2021.07.06.451258, 2021-07-11. (more) (download)

R. Akbar, P. A. Robert, C. R. Weber, M. Widrich, R. Frank, M. Pavlović, L. Scheffer, M. Chernigovskaya, I. Snapkov, A. Slabodkin, B. B. Mehta, E. Miho, F. Lund-Johansen, J. Andersen, S. Hochreiter, I. H. Haff, G. Klambauer, G. K. Sandve, and V. Greiff (2021) In Silico Proof of Principle of Machine Learning-Based Antibody Design at Unconstrained Scale. bioRxiv, doi:10.1101/2021.07.08.451480, 2021-07-09. (more) (download)

B. Rasti, Y. Chang, E. Dalsasso, L. Denis, and P. Ghamisi (2021) Image Restoration for Remote Sensing: Overview and Toolbox. arXiv:2107.00557, 2021-07-01. (more) (download)

A. Mayr, S. Lehner, A. Mayrhofer, C. Kloss, S. Hochreiter, and J. Brandstetter (2021) Boundary Graph Neural Networks for 3D Simulations. arXiv:2106.11299, 2021-06-21. (more) (download)

S. Mohammed, K. Tai-hoon, P. Ghamisi, and R.-S. Chang (2021) A Special Issue on Recent Progress in Developing Artificial Intelligence and Machine Learning Methodologies. IEEE Geoscience and Remote Sensing Magazine, 9, 2, 7-128, 2021-06-15. (more) (download)

X. Liu, D. Hong, J. Chanussot, B. Zhao, and P. Ghamisi (2021) Modality Translation in Remote Sensing Time Series. IEEE Transactions on Geoscience and Remote Sensing, 2021-05-21. (more) (download)

F. Kratzert, D. Klotz, S. Hochreiter, and G. Nearing (2021) A Note on Leveraging Synergy in Multiple Meteorological Datasets with Deep Learning for Rainfall-Runoff Modeling. Hydrology and Earth System Sciences, 25, 5, 2685-2703, 2021-05-20. (more) (download)

F. Kratzert, M. Gauch, G. Nearing, S. Hochreiter, and D. Klotz (2021) Rainfall-Runoff Modeling with Long Short-Term Memory Networks (LSTM)—an Overview. Österreichische Wasser-und Abfallwirtschaft, 2021-05-17. (more) (download)

A. Mayr, S. Lehner, A. Mayrhofer, C. Kloss, S. Hochreiter, and J. Brandstetter (2021) Learning 3D Granular Flow Simulations. arXiv: 2105.01636, 2021-05-04. (more) (download)

M. Gauch, F. Kratzert, D. Klotz, G. Nearing, J. Lin, and S. Hochreiter (2021) Rainfall-Runoff Prediction at Multiple Timescales with a Single Long Short-Term Memory Network. Hydrology and Earth System Sciences, 25, 4, 2045-2062, 2021-04-19. (more) (download)

A. Vall, Y. Sabnis, J. Shi, R. Class, S. Hochreiter, and G. Klambauer (2021) The Promise of AI for DILI Prediction. Frontiers in Artificial Intelligence, 4, 638410, 2021-04-14. (more) (download)

T. Roland, C. Boeck, T. Tschoellitsch, A. Maletzky, S. Hochreiter, J. Meier, and G. Klambauer (2021) Machine Learning Based COVID-19 Diagnosis from Blood Tests with Robustness to Domain Shifts. medRxiv, 2021-04-09. (more) (download)

P. Seidl, P. Renz, N. Dyubankova, P. Neves, J. Verhoeven, J. K. Wegner, S. Hochreiter, and G. Klambauer (2021) Modern Hopfield Networks for Few- and Zero-Shot Reaction Prediction. arXiv:2104.03279, 2021-04-07. (more) (download)

B. Rasti, B. Koirala, P. Scheunders, and P. Ghamisi (2021) UnDIP: Hyperspectral Unmixing Using Deep Image Prior. IEEE Transactions on Geoscience and Remote Sensing, 2021-03-31. (more) (download)

D. Klotz, F. Kratzert, M. Gauch, A. K. Sampson, G. Klambauer, S. Hochreiter, and G. Nearing (2021) Uncertainty Estimation with Deep Learning for Rainfall-Runoff Modelling. Hydrology and Earth System Sciences, under review, 2021-03-15. (more) (download)

M. Pavlovic, L. Scheffer, K. Motwani, C. Kanduri, R. Kompova, N. Vazov, K. Waagan, F. LM Bernal, A. A. Costa, B. Corrie, R. Akbar, G. S. Al Hajj, G. Balaban, T. M. Brusko, M. Chernigovskaya, S. Christley, L. G. Cowell, R. Frank, I. Grytten, S. Gundersen, I. H. Haff, S. Hochreiter, E. Hovig, P.-H. Hsieh, G. Klambauer, M. L. Kuijjer, C. Lund-Andersen, A. Martini, T. Minotto, J. Pensar, K. Rand, E. Riccardi, P. A. Robert, A. Rocha, A. Slabodkin, I. Snapkov, L. M. Sollid, D. Titov, C. R. Weber, M. Widrich, G. Yaari, V. Greiff, and G. K. Sandve (2021) immuneML: an Ecosystem for Machine Learning Analysis of Adaptive Immune Receptor Repertoires. bioRxiv, 2021-03-15. (more) (download)

X. He, Y. Chen, and P. Ghamisi (2021) Dual Graph Convolutional Network for Hyperspectral Image Classification with Limited Training Samples. IEEE Transactions on Geoscience and Remote Sensing, 2021-03-08. (more) (download)

N. Yokoya, P. Ghamisi, R. Hansch, C. Prieur, H. Malha, J. Chanussot, C. Robinson, K. Malkin, and N. Jojic (2021) 2021 Data Fusion Contest: Geospatial Artificial Intelligence for Social Good. IEEE Geoscience and Remote Sensing Magazine, 9, 1, 287-C3, 2021-03-05. (more) (download)

C. Robinson, K. Malkin, N. Jojic, H. Chen, R. Qin, C. Xiao, M. Schmitt, P. Ghamisi, R. Hansch, and N. Yokoya (2021) Global Land Cover Mapping with Weak Supervision: Outcome of the 2020 IEEE GRSS Data Fusion Contest.  IEEE Journal of Selected Topics in Applied Earth Observations and Remote Sensing, 2021-03-04. (more) (download)

F. Kratzert, D. Klotz, M. Gauch, C. Klingler, G. Nearing, and S. Hochreiter (2021) Large-Scale River Network Modeling Using Graph Neural Networks. EGU General Assembly 2021, online, 19–30 Apr 2021, EGU21-13375, 2021-03-03. (more) (download)

D. Klotz, F. Kratzert, M. Gauch, A. K. Sampson, G. Klambauer, J. Brandstetter, S. Hochreiter, and G. Nearing (2021) Uncertainty Estimation with LSTM Based Rainfall-Runoff Models. EGU General Assembly 2021, online, 19–30 Apr 2021, EGU21-13308, 2021-03-03. (more) (download)

M. Gauch, F. Kratzert, G. Nearing, J. Lin, S. Hochreiter, J. Brandstetter, and D. Klotz (2021) Multi-Timescale LSTM for Rainfall–Runoff Forecasting. EGU General Assembly 2021, online, 19–30 Apr 2021, EGU21-9714, 2021-03-03. (more) (download)

J. Yue, L. Fang, H. Rahmani, and P. Ghamisi (2021) Self-Supervised Learning with Adaptive Distillation for Hyperspectral Image Classification. IEEE Transactions on Geoscience and Remote Sensing, 1-13, 2021-02-22. (more) (download)

2020

M. Gauch, D. Klotz, F. Kratzert, G. Nearing, S. Hochreiter, and a. J. Lin (2020) A Machine Learner’s Guide to Streamflow Prediction. NeurIPS Workshop: AI for Earth Sciences, 2020-12-12. (more) (download)

S. Kimeswenger, P. Tschandl, P. Noack, M. Hofmarcher, E. Rumetshofer, H. Kindermann, R. Silye, S. Hochreiter, M. Kaltenbrunner, E. Guenova, G. Klambauer, and W. Hoetzenecker (2020) Artificial neural networks and pathologists recognize basal cell carcinomas based on different histological patterns. Modern Pathology, 34, 5, 895–903, 2020-11-13. (more) (download)

P. Renz, D. Van Rompaey, J. K. Wegner, S. Hochreiter, and G. Klambauer (2020) On failure modes in molecule generation and optimization. Drug Discovery Today: Technologies, 32, 55-63, 2020-10-24. (more) (download)

D. P. Kreil, M. K. Kopp, D. Jonietz, M. Neun, A. Gruca, P. Herruzo, H. Martin, A. Soleymani, and S. Hochreiter (2020) The surprising efficiency of framing geo-spatial time series forecasting as a video prediction task – Insights from the IARAI Traffic4cast Competition at NeurIPS 2019. Proceedings of the NeurIPS 2019 Competition and Demonstration Track, PMLR, 123, 232-241, 2020-08-19. (more) (download)

P. Herruzo & J. L. Larriba-Pey (2020) Recurrent Autoencoder with Skip Connections and Exogenous Variables for Traffic Forecasting. Proceedings of the NeurIPS 2019 Competition and Demonstration Track, PMLR 123:47-55, 2020-08-19. (more) (download)

H. Martin, D. Bucher, Y. Hong, R. Buffat, C. Rupprecht, and M. Raubal (2020) Graph-ResNets for short-term traffic forecasts in almost unknown cities. Proceedings of the NeurIPS 2019 Competition and Demonstration Track, PMLR 123:153-163, 2020-08-19. (more) (download)

M. Widrich, B. Schäfl, H. Ramsauer, M. Pavlović, L. Gruber, M. Holzleitner, J. Brandstetter, G. K. Sandve, V. Greiff, S. Hochreiter, and G. Klambauer (2020) Modern Hopfield Networks and Attention for Immune Repertoire Classification. arXiv:2007.13505, 2020-07-16. (more) (download)

M. Mc Cutchan, S. Özdal‐Oktay, and I. Giannopoulos (2020) Semantic‐based urban growth prediction. Transactions in GIS. 00: 1– 22. 2020-07-14. (more) (download)

A. Mitterecker, A. Hofmann, K. M. Trentino, A. Lloyd, M. F. Leahy, K. Schwarzbauer, T. Tschoellitsch, C. Böck, S. Hochreiter, and J. Meier (2020) Machine learning–based prediction of transfusion. Transfusion, 60, 1977–1986, 2020-06-28. (more) (download)

N. Sturm, A. Mayr, T. Le Van, V. Chupakhin, H. Ceulemans, J. Wegner, J.-F. Golib-Dzib, N. Jeliazkova, Y. Vandriessche, S. Böhm, V. Cima, J. Martinovic, N. Greene, T. V. Aa, T. J. Ashby, S. Hochreiter, O. Engkvist, G. Klambauer, and H. Chen (2020) Industry-scale application and evaluation of deep learning for drug target prediction. Journal of Cheminformatics, 12, 1-13, 2020-04-19. (more) (download)

M. Hofmarcher, A. Mayr, E. Rumetshofer, P. Ruch, P. Renz, J. Schimunek, P. Seidl, A. Vall, M. Widrich, S. Hochreiter, and G. Klambauer (2020) Large-Scale Ligand-Based Virtual Screening for SARS-CoV-2 Inhibitors Using Deep Neural Networks. SSRN 3561442, 2020-03-23. (more) (download)

A. Mayr, G. Klambauer, T. Unterthiner, and S. Hochreiter (2020) The LSC Benchmark Dataset: Technical Appendix and Partial Reanalysis. 2020-02-12. (more) (download)

2019

F. Kratzert, D. Klotz, M. Herrnegger, A. K. Sampson, S. Hochreiter, and G. S. Nearing (2019) Toward Improved Predictions in Ungauged Basins: Exploiting the Power of Machine Learning. Water Resources Research. 55, 12, 11344-11354. 2019-12-23. (more) (download)

F. Kratzert, D. Klotz, G. Shalev, G. Klambauer, S. Hochreiter, and G. Nearing (2019) Towards learning universal, regional, and local hydrological behaviors via machine learning applied to large-sample datasets. Hydrology and Earth System Sciences, 23, 12, 5089–5110, 2019-12-17. (more) (download)

F. Kratzert, D. Klotz, G. Klambauer, S. Hochreiter, and G. S. Nearing (2019) Large-Scale Rainfall-Runoff Modeling using the Long Short-Term Memory Network. American Geophysical Union, AGU Fall Meeting 2019, San Francisco, 9-13 Dec. (more) (download)

F. Kratzert, D. Klotz, J. Brandstetter, P.-J. Hoedt, G. Nearing, and S. Hochreiter (2019) Using LSTMs for climate change assessment studies on droughts and floods. arXiv, 1911.03941v2, Machine Learning (cs.LG), 2019-11-28. (more) (download)

S. Kimeswenger, E. Rumetshofer, M. Hofmarcher, P. Tschandl, H. Kittler, S. Hochreiter, W. Hötzenecker, and G. Klambauer (2019) Detecting cutaneous basal cell carcinomas in ultra-high resolution and weakly labelled histopathological images. ML4H: Machine Learning for Health workshop at NeurIPS 2019, Vancouver, 10-12 Dec 2019, or preprint at arXiv, 1911.06616v3, Image and Video Processing (eess.IV), 2019-12-02. (more) (download)

T. Adler, M. Erhard, M. Krenn, J. Brandstetter, J. Kofler, and S. Hochreiter (2019) LSTM-Designed Quantum Experiments. Machine Learning and the Physical Sciences Workshop at NeurIPS 2019, Vancouver, 10-12 Dec 2019. (more) (download)

T. Adler, M. Erhard, M. Krenn, J. Brandstetter, J. Kofler, and S. Hochreiter (2019) Quantum Optical Experiments Modeled by Long Short-Term Memory. arXiv, 1910.13804v1, Machine Learning (cs.LG), 2019-10-30. (more) (download)

J. Lehner, A. Mitterecker, T. Adler, M. Hofmarcher, B. Nessler, and S. Hochreiter (2019) Patch Refinement – Localized 3D Object Detection. Machine Learning for Autonomous Driving Workshop at NeurIPS 2019, Vancouver, 10-12 Dec 2019, or preprint arXiv, 1910.04093v1, Computer Vision and Pattern Recognition (cs.CV), 2019-10-09. (more) (download)

M. Hofmarcher, T. Unterthiner, J. Arjona-Medina, G. Klambauer, S. Hochreiter, and B. Nessler (2019) Visual scene understanding for autonomous driving using semantic segmentation. in Explainable AI: Interpreting, Explaining and Visualizing Deep Learning, Springer, doi.org/10.1007/978-3-030-28954-6_15, 2019-09-10. (more) (download)

D. Jonietz & M. Kopp (2019) Towards Modeling Geographical Processes with Generative Adversarial Networks (GANs). Proceedings of the 14th International Conference on Spatial Information Theory, COSIT 2019, Regensburg, Germany, Leibniz International Proceedings in Informatics (LIPIcs), 142: 27:1–27:9. (more) (download)

F. Kratzert, D. Klotz, A. K. Sampson, S. Hochreiter, and G. Nearing (2019) Prediction in Ungauged Basins with Long Short-term Memory Networks. EarthArXiv. doi:10.31223/osf.io/4rysp, 2019-08-26. (more) (download)

M. P. Menden, D. Wang, M. J. Mason, B. Szalai, K. C. Bulusu, Y. Guan, T. Yu, J. Kang, M. Jeon, R. Wolfinger, T. Nguyen, M. Zaslavskiy, A.-S. D. C. D. Consortium, I. S. Jang, Z. Ghazoui, M. E. Ahsen, R. Vogel, E. C. Neto, T. Norman, E. K. Y. Tang, M. J. Garnett, G. Y. Di Veroli, S. Fawell, G. Stolovitzky, J. Guinney, J. R. Dry, and J. Saez-Rodriguez (2019) Community assessment to advance computational prediction of cancer drug combinations in a pharmacogenomic screen. Nature Communications 10, 2674. (more) (download)

F. Kratzert, D. Klotz, M. Herrnegger, S. Hochreiter, and G. Klambauer (2019) Using large data sets towards generating a catchment aware hydrological model for global applications. Geophysical Research Abstracts, Vol. 21, EGU2019-13795. EGU General Assembly 2019. (more) (download)

D. Klotz, F. Kratzert, M. Herrnegger, S. Hochreiter, and G. Klambauer (2019) Towards the quantification of uncertainty for deep learning based rainfall-runoff models. Geophysical Research Abstracts, Vol. 21, EGU2019-10708-2. EGU General Assembly 2019. (more) (download)

G. Klambauer, S. Hochreiter, and M. Rarey (2019) Machine Learning in Drug Discovery. J. Chem. Inf. Model. 59, 945−946. (more) (download)

F. Kratzert, M. Herrnegger, D. Klotz, S. Hochreiter, and G. Klambauer (2019) NeuralHydrology – Interpreting LSTMs in Hydrology. in Explainable AI: Interpreting, Explaining and Visualizing Deep Learning, Springer, doi.org/10.1007/978-3-030-28954-6_19, see preprint at arXiv, 1903.07903v1, 2019-03-19. (more) (download)

K. Preuer, G. Klambauer, F. Rippmann, S. Hochreiter, and T. Unterthiner (2019) Interpretable Deep Learning in Drug Discovery. in Explainable AI: Interpreting, Explaining and Visualizing Deep Learning, Springer, doi.org/10.1007/978-3-030-28954-6_18, see preprint at arXiv, 1903.02788v2, 2019-03-18. (more) (download)

M. Hofmarcher, E. Rumetshofer, D.-A. Clevert, S. Hochreiter, and G. Klambauer (2019) Accurate prediction of biological assays with high-throughput microscopy images and convolutional networks. J. Chem. Inf. Model. 59, 3, 1163-1171. (more) (download)

E. Rumetshofer, M. Hofmarcher, C. Röhrl, S. Hochreiter, and G. Klambauer (2019) Human-level Protein Localization with Convolutional Neural Networks. International Conference on Learning Representations, ICLR 2019, New Orleans, 6-9 May. (more) (download)

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