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Author

Klaus-Robert Müller

Other affiliations: Korea University, University of Tokyo, Fraunhofer Society  ...read more
Bio: Klaus-Robert Müller is an academic researcher from Technical University of Berlin. The author has contributed to research in topics: Artificial neural network & Support vector machine. The author has an hindex of 129, co-authored 764 publications receiving 79391 citations. Previous affiliations of Klaus-Robert Müller include Korea University & University of Tokyo.


Papers
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Journal Article
TL;DR: iNNvestigate as mentioned in this paper provides a common interface and out-of-the-box implementation for many analysis methods, including the reference implementation for PatternNet and PatternAttribution as well as for LRP-methods.
Abstract: In recent years, deep neural networks have revolutionized many application domains of machine learning and are key components of many critical decision or predictive processes. Therefore, it is crucial that domain specialists can understand and analyze actions and pre- dictions, even of the most complex neural network architectures. Despite these arguments neural networks are often treated as black boxes. In the attempt to alleviate this short- coming many analysis methods were proposed, yet the lack of reference implementations often makes a systematic comparison between the methods a major effort. The presented library iNNvestigate addresses this by providing a common interface and out-of-the- box implementation for many analysis methods, including the reference implementation for PatternNet and PatternAttribution as well as for LRP-methods. To demonstrate the versatility of iNNvestigate, we provide an analysis of image classifications for variety of state-of-the-art neural network architectures.

211 citations

Journal ArticleDOI
TL;DR: It is argued that the situation can be significantly improved by increasing incentives for researchers to publish their software under an open source model, and a resource of peer reviewed software accompanied by short articles would be highly valuable to both the machine learning and the general scientific community.
Abstract: Open source tools have recently reached a level of maturity which makes them suitable for building large-scale real-world systems. At the same time, the field of machine learning has developed a large body of powerful learning algorithms for diverse applications. However, the true potential of these methods is not used, since existing implementations are not openly shared, resulting in software with low usability, and weak interoperability. We argue that this situation can be significantly improved by increasing incentives for researchers to publish their software under an open source model. Additionally, we outline the problems authors are faced with when trying to publish algorithmic implementations of machine learning methods. We believe that a resource of peer reviewed software accompanied by short articles would be highly valuable to both the machine learning and the general scientific community.

211 citations

Journal ArticleDOI
TL;DR: In this article, a review of deep neural networks for molecular simulation is presented, with particular focus on (deep) neural network for the prediction of quantum-mechanical energies and forces, coarse-grained molecular dynamics, the extraction of free energy surfaces and kinetics and generative network approaches to sample molecular equilibrium structures and compute thermodynamics.
Abstract: Machine learning (ML) is transforming all areas of science. The complex and time-consuming calculations in molecular simulations are particularly suitable for a machine learning revolution and have already been profoundly impacted by the application of existing ML methods. Here we review recent ML methods for molecular simulation, with particular focus on (deep) neural networks for the prediction of quantum-mechanical energies and forces, coarse-grained molecular dynamics, the extraction of free energy surfaces and kinetics and generative network approaches to sample molecular equilibrium structures and compute thermodynamics. To explain these methods and illustrate open methodological problems, we review some important principles of molecular physics and describe how they can be incorporated into machine learning structures. Finally, we identify and describe a list of open challenges for the interface between ML and molecular simulation.

210 citations

Proceedings ArticleDOI
22 Jun 2017
TL;DR: The authors proposed a specific propagation rule applicable to multiplicative connections as they arise in recurrent network architectures such as LSTMs and GRUs and applied it to a word-based bi-directional LSTM model on a five-class sentiment prediction task, and evaluated the result- ing LRP relevances both qualitatively and quantitatively, obtaining better results than a gradient-based related method which was used in previous work.
Abstract: Recently, a technique called Layer-wise Relevance Propagation (LRP) was shown to deliver insightful explanations in the form of input space relevances for un- derstanding feed-forward neural network classification decisions. In the present work, we extend the usage of LRP to recurrent neural networks. We propose a specific propagation rule applicable to multiplicative connections as they arise in recurrent network architectures such as LSTMs and GRUs. We apply our technique to a word-based bi-directional LSTM model on a five-class sentiment prediction task, and evaluate the result- ing LRP relevances both qualitatively and quantitatively, obtaining better results than a gradient-based related method which was used in previous work.

210 citations

Posted Content
TL;DR: SchNet as mentioned in this paper uses continuous-filter convolutional layers to model local correlations without requiring the data to lie on a grid, and achieves state-of-the-art performance for benchmarks of equilibrium molecules and molecular dynamics trajectories.
Abstract: Deep learning has the potential to revolutionize quantum chemistry as it is ideally suited to learn representations for structured data and speed up the exploration of chemical space. While convolutional neural networks have proven to be the first choice for images, audio and video data, the atoms in molecules are not restricted to a grid. Instead, their precise locations contain essential physical information, that would get lost if discretized. Thus, we propose to use continuous-filter convolutional layers to be able to model local correlations without requiring the data to lie on a grid. We apply those layers in SchNet: a novel deep learning architecture modeling quantum interactions in molecules. We obtain a joint model for the total energy and interatomic forces that follows fundamental quantum-chemical principles. This includes rotationally invariant energy predictions and a smooth, differentiable potential energy surface. Our architecture achieves state-of-the-art performance for benchmarks of equilibrium molecules and molecular dynamics trajectories. Finally, we introduce a more challenging benchmark with chemical and structural variations that suggests the path for further work.

207 citations


Cited by
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Proceedings ArticleDOI
27 Jun 2016
TL;DR: In this article, the authors proposed a residual learning framework to ease the training of networks that are substantially deeper than those used previously, which won the 1st place on the ILSVRC 2015 classification task.
Abstract: Deeper neural networks are more difficult to train. We present a residual learning framework to ease the training of networks that are substantially deeper than those used previously. We explicitly reformulate the layers as learning residual functions with reference to the layer inputs, instead of learning unreferenced functions. We provide comprehensive empirical evidence showing that these residual networks are easier to optimize, and can gain accuracy from considerably increased depth. On the ImageNet dataset we evaluate residual nets with a depth of up to 152 layers—8× deeper than VGG nets [40] but still having lower complexity. An ensemble of these residual nets achieves 3.57% error on the ImageNet test set. This result won the 1st place on the ILSVRC 2015 classification task. We also present analysis on CIFAR-10 with 100 and 1000 layers. The depth of representations is of central importance for many visual recognition tasks. Solely due to our extremely deep representations, we obtain a 28% relative improvement on the COCO object detection dataset. Deep residual nets are foundations of our submissions to ILSVRC & COCO 2015 competitions1, where we also won the 1st places on the tasks of ImageNet detection, ImageNet localization, COCO detection, and COCO segmentation.

123,388 citations

Posted Content
TL;DR: This work presents a residual learning framework to ease the training of networks that are substantially deeper than those used previously, and provides comprehensive empirical evidence showing that these residual networks are easier to optimize, and can gain accuracy from considerably increased depth.
Abstract: Deeper neural networks are more difficult to train. We present a residual learning framework to ease the training of networks that are substantially deeper than those used previously. We explicitly reformulate the layers as learning residual functions with reference to the layer inputs, instead of learning unreferenced functions. We provide comprehensive empirical evidence showing that these residual networks are easier to optimize, and can gain accuracy from considerably increased depth. On the ImageNet dataset we evaluate residual nets with a depth of up to 152 layers---8x deeper than VGG nets but still having lower complexity. An ensemble of these residual nets achieves 3.57% error on the ImageNet test set. This result won the 1st place on the ILSVRC 2015 classification task. We also present analysis on CIFAR-10 with 100 and 1000 layers. The depth of representations is of central importance for many visual recognition tasks. Solely due to our extremely deep representations, we obtain a 28% relative improvement on the COCO object detection dataset. Deep residual nets are foundations of our submissions to ILSVRC & COCO 2015 competitions, where we also won the 1st places on the tasks of ImageNet detection, ImageNet localization, COCO detection, and COCO segmentation.

44,703 citations

Book
18 Nov 2016
TL;DR: Deep learning as mentioned in this paper is a form of machine learning that enables computers to learn from experience and understand the world in terms of a hierarchy of concepts, and it is used in many applications such as natural language processing, speech recognition, computer vision, online recommendation systems, bioinformatics, and videogames.
Abstract: Deep learning is a form of machine learning that enables computers to learn from experience and understand the world in terms of a hierarchy of concepts. Because the computer gathers knowledge from experience, there is no need for a human computer operator to formally specify all the knowledge that the computer needs. The hierarchy of concepts allows the computer to learn complicated concepts by building them out of simpler ones; a graph of these hierarchies would be many layers deep. This book introduces a broad range of topics in deep learning. The text offers mathematical and conceptual background, covering relevant concepts in linear algebra, probability theory and information theory, numerical computation, and machine learning. It describes deep learning techniques used by practitioners in industry, including deep feedforward networks, regularization, optimization algorithms, convolutional networks, sequence modeling, and practical methodology; and it surveys such applications as natural language processing, speech recognition, computer vision, online recommendation systems, bioinformatics, and videogames. Finally, the book offers research perspectives, covering such theoretical topics as linear factor models, autoencoders, representation learning, structured probabilistic models, Monte Carlo methods, the partition function, approximate inference, and deep generative models. Deep Learning can be used by undergraduate or graduate students planning careers in either industry or research, and by software engineers who want to begin using deep learning in their products or platforms. A website offers supplementary material for both readers and instructors.

38,208 citations

Journal ArticleDOI

[...]

08 Dec 2001-BMJ
TL;DR: There is, I think, something ethereal about i —the square root of minus one, which seems an odd beast at that time—an intruder hovering on the edge of reality.
Abstract: There is, I think, something ethereal about i —the square root of minus one. I remember first hearing about it at school. It seemed an odd beast at that time—an intruder hovering on the edge of reality. Usually familiarity dulls this sense of the bizarre, but in the case of i it was the reverse: over the years the sense of its surreal nature intensified. It seemed that it was impossible to write mathematics that described the real world in …

33,785 citations

Proceedings Article
Sergey Ioffe1, Christian Szegedy1
06 Jul 2015
TL;DR: Applied to a state-of-the-art image classification model, Batch Normalization achieves the same accuracy with 14 times fewer training steps, and beats the original model by a significant margin.
Abstract: Training Deep Neural Networks is complicated by the fact that the distribution of each layer's inputs changes during training, as the parameters of the previous layers change. This slows down the training by requiring lower learning rates and careful parameter initialization, and makes it notoriously hard to train models with saturating nonlinearities. We refer to this phenomenon as internal covariate shift, and address the problem by normalizing layer inputs. Our method draws its strength from making normalization a part of the model architecture and performing the normalization for each training mini-batch. Batch Normalization allows us to use much higher learning rates and be less careful about initialization, and in some cases eliminates the need for Dropout. Applied to a state-of-the-art image classification model, Batch Normalization achieves the same accuracy with 14 times fewer training steps, and beats the original model by a significant margin. Using an ensemble of batch-normalized networks, we improve upon the best published result on ImageNet classification: reaching 4.82% top-5 test error, exceeding the accuracy of human raters.

30,843 citations