Artificial intelligence to deep learning: machine intelligence approach for drug discovery
Rohan Gupta, Devesh Srivastava, Mehar Sahu
et al.
Drug designing and development is an important area of research for pharmaceutical companies and chemical scientists. However, low efficacy, off-target delivery, time consumption, and high cost impose a hurdle and challenges that impact drug design and discovery. Further, complex and big data from genomics, proteomics, microarray data, and clinical trials also impose an obstacle in the drug discovery pipeline. Artificial intelligence and machine learning technology play a crucial role in drug discovery and development. In other words, artificial neural networks and deep learning algorithms have modernized the area. Machine learning and deep learning algorithms have been implemented in several drug discovery processes such as peptide synthesis, structure-based virtual screening, ligand-based virtual screening, toxicity prediction, drug monitoring and release, pharmacophore modeling, quantitative structure–activity relationship, drug repositioning, polypharmacology, and physiochemical activity. Evidence from the past strengthens the implementation of artificial intelligence and deep learning in this field. Moreover, novel data mining, curation, and management techniques provided critical support to recently developed modeling algorithms. In summary, artificial intelligence and deep learning advancements provide an excellent opportunity for rational drug design and discovery process, which will eventually impact mankind. The primary concern associated with drug design and development is time consumption and production cost. Further, inefficiency, inaccurate target delivery, and inappropriate dosage are other hurdles that inhibit the process of drug delivery and development. With advancements in technology, computer-aided drug design integrating artificial intelligence algorithms can eliminate the challenges and hurdles of traditional drug design and development. Artificial intelligence is referred to as superset comprising machine learning, whereas machine learning comprises supervised learning, unsupervised learning, and reinforcement learning. Further, deep learning, a subset of machine learning, has been extensively implemented in drug design and development. The artificial neural network, deep neural network, support vector machines, classification and regression, generative adversarial networks, symbolic learning, and meta-learning are examples of the algorithms applied to the drug design and discovery process. Artificial intelligence has been applied to different areas of drug design and development process, such as from peptide synthesis to molecule design, virtual screening to molecular docking, quantitative structure–activity relationship to drug repositioning, protein misfolding to protein–protein interactions, and molecular pathway identification to polypharmacology. Artificial intelligence principles have been applied to the classification of active and inactive, monitoring drug release, pre-clinical and clinical development, primary and secondary drug screening, biomarker development, pharmaceutical manufacturing, bioactivity identification and physiochemical properties, prediction of toxicity, and identification of mode of action.
Shortcut learning in deep neural networks
Robert Geirhos, J. Jacobsen, Claudio Michaelis
et al.
Deep learning has triggered the current rise of artificial intelligence and is the workhorse of today’s machine intelligence. Numerous success stories have rapidly spread all over science, industry and society, but its limitations have only recently come into focus. In this Perspective we seek to distil how many of deep learning’s failures can be seen as different symptoms of the same underlying problem: shortcut learning. Shortcuts are decision rules that perform well on standard benchmarks but fail to transfer to more challenging testing conditions, such as real-world scenarios. Related issues are known in comparative psychology, education and linguistics, suggesting that shortcut learning may be a common characteristic of learning systems, biological and artificial alike. Based on these observations, we develop a set of recommendations for model interpretation and benchmarking, highlighting recent advances in machine learning to improve robustness and transferability from the lab to real-world applications. Deep learning has resulted in impressive achievements, but under what circumstances does it fail, and why? The authors propose that its failures are a consequence of shortcut learning, a common characteristic across biological and artificial systems in which strategies that appear to have solved a problem fail unexpectedly under different circumstances.
2691 sitasi
en
Computer Science, Biology
Explainable artificial intelligence (XAI) in deep learning-based medical image analysis
Bas H. M. van der Velden, Hugo J. Kuijf, K. Gilhuijs
et al.
With an increase in deep learning-based methods, the call for explainability of such methods grows, especially in high-stakes decision making areas such as medical image analysis. This survey presents an overview of explainable artificial intelligence (XAI) used in deep learning-based medical image analysis. A framework of XAI criteria is introduced to classify deep learning-based medical image analysis methods. Papers on XAI techniques in medical image analysis are then surveyed and categorized according to the framework and according to anatomical location. The paper concludes with an outlook of future opportunities for XAI in medical image analysis.
942 sitasi
en
Medicine, Computer Science
A survey of deep learning techniques for autonomous driving
S. Grigorescu, Bogdan Trasnea, Tiberiu T. Cocias
et al.
The last decade witnessed increasingly rapid progress in self‐driving vehicle technology, mainly backed up by advances in the area of deep learning and artificial intelligence (AI). The objective of this paper is to survey the current state‐of‐the‐art on deep learning technologies used in autonomous driving. We start by presenting AI‐based self‐driving architectures, convolutional and recurrent neural networks, as well as the deep reinforcement learning paradigm. These methodologies form a base for the surveyed driving scene perception, path planning, behavior arbitration, and motion control algorithms. We investigate both the modular perception‐planning‐action pipeline, where each module is built using deep learning methods, as well as End2End systems, which directly map sensory information to steering commands. Additionally, we tackle current challenges encountered in designing AI architectures for autonomous driving, such as their safety, training data sources, and computational hardware. The comparison presented in this survey helps gain insight into the strengths and limitations of deep learning and AI approaches for autonomous driving and assist with design choices.
1657 sitasi
en
Computer Science
A State-of-the-Art Survey on Deep Learning Theory and Architectures
Md. Zahangir Alom, T. Taha, C. Yakopcic
et al.
In recent years, deep learning has garnered tremendous success in a variety of application domains. This new field of machine learning has been growing rapidly and has been applied to most traditional application domains, as well as some new areas that present more opportunities. Different methods have been proposed based on different categories of learning, including supervised, semi-supervised, and un-supervised learning. Experimental results show state-of-the-art performance using deep learning when compared to traditional machine learning approaches in the fields of image processing, computer vision, speech recognition, machine translation, art, medical imaging, medical information processing, robotics and control, bioinformatics, natural language processing, cybersecurity, and many others. This survey presents a brief survey on the advances that have occurred in the area of Deep Learning (DL), starting with the Deep Neural Network (DNN). The survey goes on to cover Convolutional Neural Network (CNN), Recurrent Neural Network (RNN), including Long Short-Term Memory (LSTM) and Gated Recurrent Units (GRU), Auto-Encoder (AE), Deep Belief Network (DBN), Generative Adversarial Network (GAN), and Deep Reinforcement Learning (DRL). Additionally, we have discussed recent developments, such as advanced variant DL techniques based on these DL approaches. This work considers most of the papers published after 2012 from when the history of deep learning began. Furthermore, DL approaches that have been explored and evaluated in different application domains are also included in this survey. We also included recently developed frameworks, SDKs, and benchmark datasets that are used for implementing and evaluating deep learning approaches. There are some surveys that have been published on DL using neural networks and a survey on Reinforcement Learning (RL). However, those papers have not discussed individual advanced techniques for training large-scale deep learning models and the recently developed method of generative models.
1416 sitasi
en
Computer Science
Recent advances and applications of deep learning methods in materials science
K. Choudhary, Brian L. DeCost, Chi Chen
et al.
Deep learning (DL) is one of the fastest-growing topics in materials data science, with rapidly emerging applications spanning atomistic, image-based, spectral, and textual data modalities. DL allows analysis of unstructured data and automated identification of features. The recent development of large materials databases has fueled the application of DL methods in atomistic prediction in particular. In contrast, advances in image and spectral data have largely leveraged synthetic data enabled by high-quality forward models as well as by generative unsupervised DL methods. In this article, we present a high-level overview of deep learning methods followed by a detailed discussion of recent developments of deep learning in atomistic simulation, materials imaging, spectral analysis, and natural language processing. For each modality we discuss applications involving both theoretical and experimental data, typical modeling approaches with their strengths and limitations, and relevant publicly available software and datasets. We conclude the review with a discussion of recent cross-cutting work related to uncertainty quantification in this field and a brief perspective on limitations, challenges, and potential growth areas for DL methods in materials science.
This looks like that: deep learning for interpretable image recognition
Chaofan Chen, Oscar Li, A. Barnett
et al.
When we are faced with challenging image classification tasks, we often explain our reasoning by dissecting the image, and pointing out prototypical aspects of one class or another. The mounting evidence for each of the classes helps us make our final decision. In this work, we introduce a deep network architecture -- prototypical part network (ProtoPNet), that reasons in a similar way: the network dissects the image by finding prototypical parts, and combines evidence from the prototypes to make a final classification. The model thus reasons in a way that is qualitatively similar to the way ornithologists, physicians, and others would explain to people on how to solve challenging image classification tasks. The network uses only image-level labels for training without any annotations for parts of images. We demonstrate our method on the CUB-200-2011 dataset and the Stanford Cars dataset. Our experiments show that ProtoPNet can achieve comparable accuracy with its analogous non-interpretable counterpart, and when several ProtoPNets are combined into a larger network, it can achieve an accuracy that is on par with some of the best-performing deep models. Moreover, ProtoPNet provides a level of interpretability that is absent in other interpretable deep models.
1461 sitasi
en
Computer Science, Mathematics
The Unreasonable Effectiveness of Deep Features as a Perceptual Metric
Richard Zhang, Phillip Isola, Alexei A. Efros
et al.
While it is nearly effortless for humans to quickly assess the perceptual similarity between two images, the underlying processes are thought to be quite complex. Despite this, the most widely used perceptual metrics today, such as PSNR and SSIM, are simple, shallow functions, and fail to account for many nuances of human perception. Recently, the deep learning community has found that features of the VGG network trained on ImageNet classification has been remarkably useful as a training loss for image synthesis. But how perceptual are these so-called "perceptual losses"? What elements are critical for their success? To answer these questions, we introduce a new dataset of human perceptual similarity judgments. We systematically evaluate deep features across different architectures and tasks and compare them with classic metrics. We find that deep features outperform all previous metrics by large margins on our dataset. More surprisingly, this result is not restricted to ImageNet-trained VGG features, but holds across different deep architectures and levels of supervision (supervised, self-supervised, or even unsupervised). Our results suggest that perceptual similarity is an emergent property shared across deep visual representations.
16814 sitasi
en
Computer Science
Evidential Deep Learning to Quantify Classification Uncertainty
M. Sensoy, M. Kandemir, Lance M. Kaplan
Deterministic neural nets have been shown to learn effective predictors on a wide range of machine learning problems. However, as the standard approach is to train the network to minimize a prediction loss, the resultant model remains ignorant to its prediction confidence. Orthogonally to Bayesian neural nets that indirectly infer prediction uncertainty through weight uncertainties, we propose explicit modeling of the same using the theory of subjective logic. By placing a Dirichlet distribution on the class probabilities, we treat predictions of a neural net as subjective opinions and learn the function that collects the evidence leading to these opinions by a deterministic neural net from data. The resultant predictor for a multi-class classification problem is another Dirichlet distribution whose parameters are set by the continuous output of a neural net. We provide a preliminary analysis on how the peculiarities of our new loss function drive improved uncertainty estimation. We observe that our method achieves unprecedented success on detection of out-of-distribution queries and endurance against adversarial perturbations.
1383 sitasi
en
Computer Science, Mathematics
U-Net: deep learning for cell counting, detection, and morphometry
Thorsten Falk, Dominic Mai, R. Bensch
et al.
1725 sitasi
en
Medicine, Computer Science
Recent advances and clinical applications of deep learning in medical image analysis
Xuxin Chen, Xi-ming Wang, Kecheng Zhang
et al.
Deep learning has received extensive research interest in developing new medical image processing algorithms, and deep learning based models have been remarkably successful in a variety of medical imaging tasks to support disease detection and diagnosis. Despite the success, the further improvement of deep learning models in medical image analysis is majorly bottlenecked by the lack of large-sized and well-annotated datasets. In the past five years, many studies have focused on addressing this challenge. In this paper, we reviewed and summarized these recent studies to provide a comprehensive overview of applying deep learning methods in various medical image analysis tasks. Especially, we emphasize the latest progress and contributions of state-of-the-art unsupervised and semi-supervised deep learning in medical image analysis, which are summarized based on different application scenarios, including classification, segmentation, detection, and image registration. We also discuss major technical challenges and suggest possible solutions in the future research efforts.
882 sitasi
en
Medicine, Computer Science
The Effectiveness of Data Augmentation in Image Classification using Deep Learning
Luis Perez, Jason Wang
In this paper, we explore and compare multiple solutions to the problem of data augmentation in image classification. Previous work has demonstrated the effectiveness of data augmentation through simple techniques, such as cropping, rotating, and flipping input images. We artificially constrain our access to data to a small subset of the ImageNet dataset, and compare each data augmentation technique in turn. One of the more successful data augmentations strategies is the traditional transformations mentioned above. We also experiment with GANs to generate images of different styles. Finally, we propose a method to allow a neural net to learn augmentations that best improve the classifier, which we call neural augmentation. We discuss the successes and shortcomings of this method on various datasets.
3068 sitasi
en
Computer Science
A review of medical image data augmentation techniques for deep learning applications
P. Chlap, Hang Min, Nym Vandenberg
et al.
Research in artificial intelligence for radiology and radiotherapy has recently become increasingly reliant on the use of deep learning‐based algorithms. While the performance of the models which these algorithms produce can significantly outperform more traditional machine learning methods, they do rely on larger datasets being available for training. To address this issue, data augmentation has become a popular method for increasing the size of a training dataset, particularly in fields where large datasets aren’t typically available, which is often the case when working with medical images. Data augmentation aims to generate additional data which is used to train the model and has been shown to improve performance when validated on a separate unseen dataset. This approach has become commonplace so to help understand the types of data augmentation techniques used in state‐of‐the‐art deep learning models, we conducted a systematic review of the literature where data augmentation was utilised on medical images (limited to CT and MRI) to train a deep learning model. Articles were categorised into basic, deformable, deep learning or other data augmentation techniques. As artificial intelligence models trained using augmented data make their way into the clinic, this review aims to give an insight to these techniques and confidence in the validity of the models produced.
Neural networks and Deep Learning
B. Efron, Trevor J. Hastie
Neural networks (NNs) are a large and complex class of predictors applicable to a variety of tasks, including categorization, regression, and sequence prediction. Typically, NNs are obtained through the combination of simple predictors of the form g(x) = σ ( w⊤x ) . The function σ : R→ R, which is almost always nonlinear, is known as activation function. We focus on feedforward NNs, computing functions of the form f : Rd → Rn. Hence, we do not consider more complex network models, such as recurrent NNs.
2733 sitasi
en
Computer Science
Learning Transferable Features with Deep Adaptation Networks
Mingsheng Long, Yue Cao, Jianmin Wang
et al.
Recent studies reveal that a deep neural network can learn transferable features which generalize well to novel tasks for domain adaptation. However, as deep features eventually transition from general to specific along the network, the feature transferability drops significantly in higher layers with increasing domain discrepancy. Hence, it is important to formally reduce the dataset bias and enhance the transferability in task-specific layers. In this paper, we propose a new Deep Adaptation Network (DAN) architecture, which generalizes deep convolutional neural network to the domain adaptation scenario. In DAN, hidden representations of all task-specific layers are embedded in a reproducing kernel Hilbert space where the mean embeddings of different domain distributions can be explicitly matched. The domain discrepancy is further reduced using an optimal multikernel selection method for mean embedding matching. DAN can learn transferable features with statistical guarantees, and can scale linearly by unbiased estimate of kernel embedding. Extensive empirical evidence shows that the proposed architecture yields state-of-the-art image classification error rates on standard domain adaptation benchmarks.
5800 sitasi
en
Computer Science, Mathematics
Deep learning in histopathology: the path to the clinic
J. A. van der Laak, G. Litjens, F. Ciompi
Plant diseases and pests detection based on deep learning: a review
Jun Liu, Xuewei Wang
Plant diseases and pests are important factors determining the yield and quality of plants. Plant diseases and pests identification can be carried out by means of digital image processing. In recent years, deep learning has made breakthroughs in the field of digital image processing, far superior to traditional methods. How to use deep learning technology to study plant diseases and pests identification has become a research issue of great concern to researchers. This review provides a definition of plant diseases and pests detection problem, puts forward a comparison with traditional plant diseases and pests detection methods. According to the difference of network structure, this study outlines the research on plant diseases and pests detection based on deep learning in recent years from three aspects of classification network, detection network and segmentation network, and the advantages and disadvantages of each method are summarized. Common datasets are introduced, and the performance of existing studies is compared. On this basis, this study discusses possible challenges in practical applications of plant diseases and pests detection based on deep learning. In addition, possible solutions and research ideas are proposed for the challenges, and several suggestions are given. Finally, this study gives the analysis and prospect of the future trend of plant diseases and pests detection based on deep learning.
Deep learning in cancer diagnosis, prognosis and treatment selection
Khoa A. Tran, O. Kondrashova, Andrew Bradley
et al.
Deep learning is a subdiscipline of artificial intelligence that uses a machine learning technique called artificial neural networks to extract patterns and make predictions from large data sets. The increasing adoption of deep learning across healthcare domains together with the availability of highly characterised cancer datasets has accelerated research into the utility of deep learning in the analysis of the complex biology of cancer. While early results are promising, this is a rapidly evolving field with new knowledge emerging in both cancer biology and deep learning. In this review, we provide an overview of emerging deep learning techniques and how they are being applied to oncology. We focus on the deep learning applications for omics data types, including genomic, methylation and transcriptomic data, as well as histopathology-based genomic inference, and provide perspectives on how the different data types can be integrated to develop decision support tools. We provide specific examples of how deep learning may be applied in cancer diagnosis, prognosis and treatment management. We also assess the current limitations and challenges for the application of deep learning in precision oncology, including the lack of phenotypically rich data and the need for more explainable deep learning models. Finally, we conclude with a discussion of how current obstacles can be overcome to enable future clinical utilisation of deep learning.
A review of deep learning methods for semantic segmentation of remote sensing imagery
Xiaohui Yuan, Jianfang Shi, Lichuan Gu
Abstract Semantic segmentation of remote sensing imagery has been employed in many applications and is a key research topic for decades. With the success of deep learning methods in the field of computer vision, researchers have made a great effort to transfer their superior performance to the field of remote sensing image analysis. This paper starts with a summary of the fundamental deep neural network architectures and reviews the most recent developments of deep learning methods for semantic segmentation of remote sensing imagery including non-conventional data such as hyperspectral images and point clouds. In our review of the literature, we identified three major challenges faced by researchers and summarize the innovative development to address them. As tremendous efforts have been devoted to advancing pixel-level accuracy, the emerged deep learning methods demonstrated much-improved performance on several public data sets. As to handling the non-conventional, unstructured point cloud and rich spectral imagery, the performance of the state-of-the-art methods is, on average, inferior to that of the satellite imagery. Such a performance gap also exists in learning from small data sets. In particular, the limited non-conventional remote sensing data sets with labels is an obstacle to developing and evaluating new deep learning methods.
654 sitasi
en
Computer Science
Plant Disease Detection and Classification by Deep Learning—A Review
Lili Li, Shujuan Zhang, Bin Wang
Deep learning is a branch of artificial intelligence. In recent years, with the advantages of automatic learning and feature extraction, it has been widely concerned by academic and industrial circles. It has been widely used in image and video processing, voice processing, and natural language processing. At the same time, it has also become a research hotspot in the field of agricultural plant protection, such as plant disease recognition and pest range assessment, etc. The application of deep learning in plant disease recognition can avoid the disadvantages caused by artificial selection of disease spot features, make plant disease feature extraction more objective, and improve the research efficiency and technology transformation speed. This review provides the research progress of deep learning technology in the field of crop leaf disease identification in recent years. In this paper, we present the current trends and challenges for the detection of plant leaf disease using deep learning and advanced imaging techniques. We hope that this work will be a valuable resource for researchers who study the detection of plant diseases and insect pests. At the same time, we also discussed some of the current challenges and problems that need to be resolved.
653 sitasi
en
Computer Science