Deep learning
TL;DR: Deep learning is making major advances in solving problems that have resisted the best attempts of the artificial intelligence community for many years, and will have many more successes in the near future because it requires very little engineering by hand and can easily take advantage of increases in the amount of available computation and data.
Abstract: Deep learning allows computational models that are composed of multiple processing layers to learn representations of data with multiple levels of abstraction. These methods have dramatically improved the state-of-the-art in speech recognition, visual object recognition, object detection and many other domains such as drug discovery and genomics. Deep learning discovers intricate structure in large data sets by using the backpropagation algorithm to indicate how a machine should change its internal parameters that are used to compute the representation in each layer from the representation in the previous layer. Deep convolutional nets have brought about breakthroughs in processing images, video, speech and audio, whereas recurrent nets have shone light on sequential data such as text and speech.
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TL;DR: A package written in Python/C++ that has been designed to minimize the effort required to build deep learning based representation of potential energy and force field and to perform molecular dynamics, it is demonstrated that the resulted molecular dynamics model reproduces accurately the structural information contained in the original model.
628 citations
Additional excerpts
...Machine learning, particularly deep learning has been shown to be a powerful tool in a variety of fields [19, 20] and even has outperformed human experts in some applications like the AlphaGo in the board game Go [21]....
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TL;DR: An in-depth analysis of the majority of the deep neural networks (DNNs) proposed in the state of the art for image recognition, with a complete view of what solutions have been explored so far and in which research directions are worth exploring in the future.
Abstract: This paper presents an in-depth analysis of the majority of the deep neural networks (DNNs) proposed in the state of the art for image recognition. For each DNN, multiple performance indices are observed, such as recognition accuracy, model complexity, computational complexity, memory usage, and inference time. The behavior of such performance indices and some combinations of them are analyzed and discussed. To measure the indices, we experiment the use of DNNs on two different computer architectures, a workstation equipped with a NVIDIA Titan X Pascal, and an embedded system based on a NVIDIA Jetson TX1 board. This experimentation allows a direct comparison between DNNs running on machines with very different computational capacities. This paper is useful for researchers to have a complete view of what solutions have been explored so far and in which research directions are worth exploring in the future, and for practitioners to select the DNN architecture(s) that better fit the resource constraints of practical deployments and applications. To complete this work, all the DNNs, as well as the software used for the analysis, are available online.
626 citations
TL;DR: A brief overview of text classification algorithms is discussed in this article, where different text feature extractions, dimensionality reduction methods, existing algorithms and techniques, and evaluations methods are discussed, and the limitations of each technique and their application in real-world problems are discussed.
Abstract: In recent years, there has been an exponential growth in the number of complex documents and texts that require a deeper understanding of machine learning methods to be able to accurately classify texts in many applications. Many machine learning approaches have achieved surpassing results in natural language processing. The success of these learning algorithms relies on their capacity to understand complex models and non-linear relationships within data. However, finding suitable structures, architectures, and techniques for text classification is a challenge for researchers. In this paper, a brief overview of text classification algorithms is discussed. This overview covers different text feature extractions, dimensionality reduction methods, existing algorithms and techniques, and evaluations methods. Finally, the limitations of each technique and their application in real-world problems are discussed.
624 citations
TL;DR: This review discusses plant-based natural product drug discovery and how innovative technologies play a role in next-generation drug discovery.
Abstract: The therapeutic properties of plants have been recognised since time immemorial. Many pathological conditions have been treated using plant-derived medicines. These medicines are used as concoctions or concentrated plant extracts without isolation of active compounds. Modern medicine however, requires the isolation and purification of one or two active compounds. There are however a lot of global health challenges with diseases such as cancer, degenerative diseases, HIV/AIDS and diabetes, of which modern medicine is struggling to provide cures. Many times the isolation of “active compound” has made the compound ineffective. Drug discovery is a multidimensional problem requiring several parameters of both natural and synthetic compounds such as safety, pharmacokinetics and efficacy to be evaluated during drug candidate selection. The advent of latest technologies that enhance drug design hypotheses such as Artificial Intelligence, the use of ‘organ-on chip’ and microfluidics technologies, means that automation has become part of drug discovery. This has resulted in increased speed in drug discovery and evaluation of the safety, pharmacokinetics and efficacy of candidate compounds whilst allowing novel ways of drug design and synthesis based on natural compounds. Recent advances in analytical and computational techniques have opened new avenues to process complex natural products and to use their structures to derive new and innovative drugs. Indeed, we are in the era of computational molecular design, as applied to natural products. Predictive computational softwares have contributed to the discovery of molecular targets of natural products and their derivatives. In future the use of quantum computing, computational softwares and databases in modelling molecular interactions and predicting features and parameters needed for drug development, such as pharmacokinetic and pharmacodynamics, will result in few false positive leads in drug development. This review discusses plant-based natural product drug discovery and how innovative technologies play a role in next-generation drug discovery.
624 citations
TL;DR: A crack detection method based on deep fully convolutional network (FCN) for semantic segmentation on concrete crack images and it was found that cracks are reasonably detected and crack density is also accurately evaluated.
624 citations
References
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TL;DR: A novel, efficient, gradient based method called long short-term memory (LSTM) is introduced, which can learn to bridge minimal time lags in excess of 1000 discrete-time steps by enforcing constant error flow through constant error carousels within special units.
Abstract: Learning to store information over extended time intervals by recurrent backpropagation takes a very long time, mostly because of insufficient, decaying error backflow. We briefly review Hochreiter's (1991) analysis of this problem, then address it by introducing a novel, efficient, gradient based method called long short-term memory (LSTM). Truncating the gradient where this does not do harm, LSTM can learn to bridge minimal time lags in excess of 1000 discrete-time steps by enforcing constant error flow through constant error carousels within special units. Multiplicative gate units learn to open and close access to the constant error flow. LSTM is local in space and time; its computational complexity per time step and weight is O. 1. Our experiments with artificial data involve local, distributed, real-valued, and noisy pattern representations. In comparisons with real-time recurrent learning, back propagation through time, recurrent cascade correlation, Elman nets, and neural sequence chunking, LSTM leads to many more successful runs, and learns much faster. LSTM also solves complex, artificial long-time-lag tasks that have never been solved by previous recurrent network algorithms.
72,897 citations
01 Jan 1998
TL;DR: In this article, a graph transformer network (GTN) is proposed for handwritten character recognition, which can be used to synthesize a complex decision surface that can classify high-dimensional patterns, such as handwritten characters.
Abstract: Multilayer neural networks trained with the back-propagation algorithm constitute the best example of a successful gradient based learning technique. Given an appropriate network architecture, gradient-based learning algorithms can be used to synthesize a complex decision surface that can classify high-dimensional patterns, such as handwritten characters, with minimal preprocessing. This paper reviews various methods applied to handwritten character recognition and compares them on a standard handwritten digit recognition task. Convolutional neural networks, which are specifically designed to deal with the variability of 2D shapes, are shown to outperform all other techniques. Real-life document recognition systems are composed of multiple modules including field extraction, segmentation recognition, and language modeling. A new learning paradigm, called graph transformer networks (GTN), allows such multimodule systems to be trained globally using gradient-based methods so as to minimize an overall performance measure. Two systems for online handwriting recognition are described. Experiments demonstrate the advantage of global training, and the flexibility of graph transformer networks. A graph transformer network for reading a bank cheque is also described. It uses convolutional neural network character recognizers combined with global training techniques to provide record accuracy on business and personal cheques. It is deployed commercially and reads several million cheques per day.
42,067 citations
TL;DR: Back-propagation repeatedly adjusts the weights of the connections in the network so as to minimize a measure of the difference between the actual output vector of the net and the desired output vector, which helps to represent important features of the task domain.
Abstract: We describe a new learning procedure, back-propagation, for networks of neurone-like units. The procedure repeatedly adjusts the weights of the connections in the network so as to minimize a measure of the difference between the actual output vector of the net and the desired output vector. As a result of the weight adjustments, internal ‘hidden’ units which are not part of the input or output come to represent important features of the task domain, and the regularities in the task are captured by the interactions of these units. The ability to create useful new features distinguishes back-propagation from earlier, simpler methods such as the perceptron-convergence procedure1.
23,814 citations
TL;DR: This work bridges the divide between high-dimensional sensory inputs and actions, resulting in the first artificial agent that is capable of learning to excel at a diverse array of challenging tasks.
Abstract: The theory of reinforcement learning provides a normative account, deeply rooted in psychological and neuroscientific perspectives on animal behaviour, of how agents may optimize their control of an environment. To use reinforcement learning successfully in situations approaching real-world complexity, however, agents are confronted with a difficult task: they must derive efficient representations of the environment from high-dimensional sensory inputs, and use these to generalize past experience to new situations. Remarkably, humans and other animals seem to solve this problem through a harmonious combination of reinforcement learning and hierarchical sensory processing systems, the former evidenced by a wealth of neural data revealing notable parallels between the phasic signals emitted by dopaminergic neurons and temporal difference reinforcement learning algorithms. While reinforcement learning agents have achieved some successes in a variety of domains, their applicability has previously been limited to domains in which useful features can be handcrafted, or to domains with fully observed, low-dimensional state spaces. Here we use recent advances in training deep neural networks to develop a novel artificial agent, termed a deep Q-network, that can learn successful policies directly from high-dimensional sensory inputs using end-to-end reinforcement learning. We tested this agent on the challenging domain of classic Atari 2600 games. We demonstrate that the deep Q-network agent, receiving only the pixels and the game score as inputs, was able to surpass the performance of all previous algorithms and achieve a level comparable to that of a professional human games tester across a set of 49 games, using the same algorithm, network architecture and hyperparameters. This work bridges the divide between high-dimensional sensory inputs and actions, resulting in the first artificial agent that is capable of learning to excel at a diverse array of challenging tasks.
23,074 citations
TL;DR: In this article, an effective way of initializing the weights that allows deep autoencoder networks to learn low-dimensional codes that work much better than principal components analysis as a tool to reduce the dimensionality of data is described.
Abstract: High-dimensional data can be converted to low-dimensional codes by training a multilayer neural network with a small central layer to reconstruct high-dimensional input vectors. Gradient descent can be used for fine-tuning the weights in such "autoencoder" networks, but this works well only if the initial weights are close to a good solution. We describe an effective way of initializing the weights that allows deep autoencoder networks to learn low-dimensional codes that work much better than principal components analysis as a tool to reduce the dimensionality of data.
16,717 citations