Search Results for author: Günter Klambauer

Found 21 papers, 17 papers with code

Context-enriched molecule representations improve few-shot drug discovery

1 code implementation24 Apr 2023 Johannes Schimunek, Philipp Seidl, Lukas Friedrich, Daniel Kuhn, Friedrich Rippmann, Sepp Hochreiter, Günter Klambauer

Our novel concept for molecule representation enrichment is to associate molecules from both the support set and the query set with a large set of reference (context) molecules through a Modern Hopfield Network.

Drug Discovery Few-Shot Learning

Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language

1 code implementation6 Mar 2023 Philipp Seidl, Andreu Vall, Sepp Hochreiter, Günter Klambauer

Activity and property prediction models are the central workhorses in drug discovery and materials sciences, but currently they have to be trained or fine-tuned for new tasks.

Activity Prediction Drug Discovery +2

MC-LSTM: Mass-Conserving LSTM

1 code implementation13 Jan 2021 Pieter-Jan Hoedt, Frederik Kratzert, Daniel Klotz, Christina Halmich, Markus Holzleitner, Grey Nearing, Sepp Hochreiter, Günter Klambauer

MC-LSTMs set a new state-of-the-art for neural arithmetic units at learning arithmetic operations, such as addition tasks, which have a strong conservation law, as the sum is constant over time.

Inductive Bias

Uncertainty Estimation with Deep Learning for Rainfall-Runoff Modelling

no code implementations15 Dec 2020 Daniel Klotz, Frederik Kratzert, Martin Gauch, Alden Keefe Sampson, Günter Klambauer, Sepp Hochreiter, Grey Nearing

Deep Learning is becoming an increasingly important way to produce accurate hydrological predictions across a wide range of spatial and temporal scales.


Cross-Domain Few-Shot Learning by Representation Fusion

2 code implementations13 Oct 2020 Thomas Adler, Johannes Brandstetter, Michael Widrich, Andreas Mayr, David Kreil, Michael Kopp, Günter Klambauer, Sepp Hochreiter

On the few-shot datasets miniImagenet and tieredImagenet with small domain shifts, CHEF is competitive with state-of-the-art methods.

cross-domain few-shot learning Drug Discovery

Detecting cutaneous basal cell carcinomas in ultra-high resolution and weakly labelled histopathological images

no code implementations14 Nov 2019 Susanne Kimeswenger, Elisabeth Rumetshofer, Markus Hofmarcher, Philipp Tschandl, Harald Kittler, Sepp Hochreiter, Wolfram Hötzenecker, Günter Klambauer

The aim of this study is to evaluate whether it is possible to detect basal cell carcinomas in histological sections using attention-based deep learning models and to overcome the ultra-high resolution and the weak labels of whole slide images.

whole slide images

Towards Learning Universal, Regional, and Local Hydrological Behaviors via Machine-Learning Applied to Large-Sample Datasets

1 code implementation19 Jul 2019 Frederik Kratzert, Daniel Klotz, Guy Shalev, Günter Klambauer, Sepp Hochreiter, Grey Nearing

The problem currently is that traditional hydrological models degrade significantly in performance when calibrated for multiple basins together instead of for a single basin alone.

Benchmarking BIG-bench Machine Learning +2

Human-level Protein Localization with Convolutional Neural Networks

1 code implementation ICLR 2019 Elisabeth Rumetshofer, Markus Hofmarcher, Clemens Röhrl, Sepp Hochreiter, Günter Klambauer

We present the largest comparison of CNN architectures including GapNet-PL for protein localization in HTI images of human cells.


NeuralHydrology -- Interpreting LSTMs in Hydrology

no code implementations19 Mar 2019 Frederik Kratzert, Mathew Herrnegger, Daniel Klotz, Sepp Hochreiter, Günter Klambauer

LSTMs are particularly well-suited for this problem since memory cells can represent dynamic reservoirs and storages, which are essential components in state-space modelling approaches of the hydrological system.

Interpretable Deep Learning in Drug Discovery

1 code implementation7 Mar 2019 Kristina Preuer, Günter Klambauer, Friedrich Rippmann, Sepp Hochreiter, Thomas Unterthiner

Without any means of interpretation, neural networks that predict molecular properties and bioactivities are merely black boxes.

Drug Discovery

Fréchet ChemNet Distance: A metric for generative models for molecules in drug discovery

2 code implementations26 Mar 2018 Kristina Preuer, Philipp Renz, Thomas Unterthiner, Sepp Hochreiter, Günter Klambauer

We propose a novel distance measure between two sets of molecules, called Fr\'echet ChemNet distance (FCD), that can be used as an evaluation metric for generative models.

Drug Discovery

DeepSynergy: Predicting Anti-Cancer Drug Synergy with Deep Learning

1 code implementation Bioinformatics 2017 Kristina Preuer, Richard P I Lewis, Sepp Hochreiter, Andreas Bender, Krishna C Bulusu, Günter Klambauer

While drug combination therapies are a well-established concept in cancer treatment, identifying novel synergistic combinations is challenging due to the size of combinatorial space.

Coulomb GANs: Provably Optimal Nash Equilibria via Potential Fields

1 code implementation ICLR 2018 Thomas Unterthiner, Bernhard Nessler, Calvin Seward, Günter Klambauer, Martin Heusel, Hubert Ramsauer, Sepp Hochreiter

We prove that Coulomb GANs possess only one Nash equilibrium which is optimal in the sense that the model distribution equals the target distribution.

Toxicity Prediction using Deep Learning

1 code implementation4 Mar 2015 Thomas Unterthiner, Andreas Mayr, Günter Klambauer, Sepp Hochreiter

The goal of this challenge was to assess the performance of computational methods in predicting the toxicity of chemical compounds.

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