Fréchet ChemNet Distance: A Metric for Generative Models for Molecules in Drug Discovery

Author(s):	Kristina Preuer, Philipp Renz, Thomas Unterthiner, Sepp Hochreiter, Günter Klambauer
Published:	J. Chem. Inf. Model., Article ASAP  doi.org/10.1021/acs.jcim.8b00234, opens an external URL in a new window

Large-scale comparison of machine learning methods for drug target prediction on ChEMBL  _{Chem. Sci}

Author(s):	Andreas Mayr, Günter Klambauer, Thomas Unterthiner, Marvin Steijaert, Jörg K. Wegner, Hugo Ceulemans, Djork-Arné Clevert, Sepp Hochreiter
Published:	Chem. Sci., 9:5441-5451, 2018 doi.org/10.1039/c8sc00148k, opens an external URL in a new window
Additional information:	http://ml.jku.at/research/lsc/index.html, opens an external URL in a new window
Dataset:	http://ml.jku.at/research/lsc/mydata.html, opens an external URL in a new window

Multivariate analytics of chromatographic data: Visual computing based on moving window factor models _{J. Chromatogr. B.}

Author(s):	Valentin Steinwandter, Michal Šišmiš, Patrick Sagmeister, Ulrich Bodenhofer, Christoph Herwig
Published:	J. Chromatogr. B., 1092:179-190, 2018 doi.org/10.1016/j.jchromb.2018.06.010, opens an external URL in a new window

Defining objective clusters for rabies virus sequences using affinity propagation clustering _{PLoS Neglect. Trop. Dis.}

Author(s):	Susanne Fischer, Conrad M. Freuling, Thomas Müller, Florian Pfaff, Ulrich Bodenhofer, Dirk Höper, Mareike Fischer, Denise A. Marston, Anthony R. Fooks, Thomas C. Mettenleiter, Franz J. Conraths, Timo Homeier-Bachmann
Published:	PLoS Neglect. Trop. Dis., 12(1):e0006182, 2018 doi.org/10.1371/journal.pntd.0006182, opens an external URL in a new window

End-to-End Learning of Pharmacological Assays from High-resolution Microscopy Images _NIPS

Author(s):	Markus Hofmarcher, Elisabeth Rumetshofer, Markus Holzleitner, Bernhard Schäfl, Sepp Hochreiter, Günter Klambauer
Published:	Women in Machine Learning Workshop, Conference Neural Information Processing Systems Foundation (NIPS 2018), December 3-8, 2018, Montreal, Canada

Fréchet ChemNet Distance: A Metric for Generative Models for Molecules in Drug Discovery _NIPS

Author(s):	Kristina Preuer, Philipp Renz, Thomas Unterthiner, Johannes Kofler, Sepp Hochreiter, Günter Klambauer
Published:	Women in Machine Learning Workshop, Conference Neural Information Processing Systems Foundation (NIPS 2018), December 3-8, 2018, Montreal, Canada

Interpretable Deep Learning in Drug Development _NIPS

Author(s):	Kristina Preuer, Johannes Brandstetter, Günter Klambauer,Dr. Sepp Hochreiter, Thomas Unterthiner
Published:	Women in Machine Learning Workshop, Conference Neural Information Processing Systems Foundation (NIPS 2018), December 3-8, 2018, Montreal, Canada

Characterising Activation Functions by Their Backward Dynamics Around Forward Fixed Points _NIPS

Author(s):	Pieter-Jan Hoedt, Sepp Hochreiter, Günter Klambauer
Published:	Conference Neural Information Processing Systems Foundation (NIPS 2018), December 3-8, 2018, Montreal, Canada

GPU-driven Deep Learning Paves New Ways for Drug Discovery Through High-Content Imaging _GTC

Author(s):	Maciej Kandula, Elisabeth Rumetshofer, Markus Hofmarcher, Günter Klambauer, Sepp Hochreiter
Published:	Poster at GPU Technology Conference 2018, October 9-11, 2018, Munich, Germany (Best Paper Award)

First Order Generative Adversarial Networks _ICML

Author(s):	Calvin Seward, Thomas Unterthiner, Urs Bergmann, Nikolay Jetchev, Sepp Hochreiter
Published:	International Conference on Machine Learning, July 10-15, 2018, Stockholm, Sweden

Coulomb GANs: Provably Optimal Nash Equilibria via Potential Fields _ICLR

Author(s):	Thomas Unterthiner, Bernhard Nessler, Calvin Seward, Günter Klambauer, Martin Heusel, Hubert Ramsauer, Sepp Hochreiter
Published:	International Conference on Learning Representations, April 30 - May 03, 2018, Vancouver, Canada

Making Sense of Very Rare and Private Single-Nucleotide Variants _MAQC

Author(s):	Ulrich Bodenhofer, Sepp Hochreiter
Published:	MAQC Society Second Annual Meeting, February 24-27, 2018, Shanghai, China

First Order Generative Adversarial Networks _arXiv.org

Author(s):	Calvin Seward, Thomas Unterthiner, Urs Bergmann, Nikolay Jetchev, Sepp Hochreiter
Published:	arXiv.org, June 2018
Download:	arXiv:1802.04591, opens an external URL in a new window

RUDDER: Return Decomposition for Delayed Rewards _arXiv.org

Title:	RUDDER: Return Decomposition for Delayed Rewards
Author(s):	Jose A. Arjona-Medina, Michael Gillhofer, Michael Widrich, Thomas Unterthiner, Sepp Hochreiter
Published:	arXiv.org, June 2018
Download:	arXiv:1806.07857, opens an external URL in a new window
Video Demonstration:	https://www.youtube.com/playlist?list=PLDfrC-Vpg-CzVTqSjxVeLQZy3f7iv9vyY, opens an external URL in a new window
Source code:	https://github.com/ml-jku/baselines-rudder, opens an external URL in a new window

Coulomb GANs: Provably Optimal Nash Equilibria via Potential Fields _arXiv.org

Author(s):	Thomas Unterthiner, Bernhard Nessler, Calvin Seward, Günter Klambauer, Martin Heusel, Hubert Ramsauer, Sepp Hochreiter
Published:	arXiv.org, Jan 2018
Download:	arXiv:1708.08819, opens an external URL in a new window

Artificial Intelligence in drug design: generative adversarial network for molecules generation _{Master Thesis}

Published:	Master Thesis, 2018
Author(s):	Isaac Lazzeri