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Deep Learning has been shown to learn efficient representations for structured data such as image, text or audio. In this chapter, we present neural network architectures that are able to learn efficient representations of molecules and…
Machine learning advances chemistry and materials science by enabling large-scale exploration of chemical space based on quantum chemical calculations. While these models supply fast and accurate predictions of atomistic chemical…
Deep Neural Network (DNN) has recently achieved outstanding performance in a variety of computer vision tasks, including facial attribute classification. The great success of classifying facial attributes with DNN often relies on a massive…
Deep convolutional neural networks (CNNs) have demonstrated remarkable success in computer vision by supervisedly learning strong visual feature representations. However, training CNNs relies heavily on the availability of exhaustive…
Fully supervised change detection methods require difficult to procure pixel-level labels, while weakly supervised approaches can be trained with image-level labels. However, most of these approaches require a combination of changed and…
Transfer learning is a machine learning technique that uses previously acquired knowledge from a source domain to enhance learning in a target domain by reusing learned weights. This technique is ubiquitous because of its great advantages…
Standard deep neural networks (DNNs) are commonly trained in an end-to-end fashion for specific tasks such as object recognition, face identification, or character recognition, among many examples. This specificity often leads to…
The growing use of Machine Learning has produced significant advances in many fields. For image-based tasks, however, the use of deep learning remains challenging in small datasets. In this article, we review, evaluate and compare the…
The lightweight semi-supervised learning (LSL) strategy provides an effective approach of conserving labeled samples and minimizing model inference costs. Prior research has effectively applied knowledge transfer learning and co-training…
Toxicity prediction of chemical compounds is a grand challenge. Lately, it achieved significant progress in accuracy but using a huge set of features, implementing a complex blackbox technique such as a deep neural network, and exploiting…
Learning from small amounts of labeled data is a challenge in the area of deep learning. This is currently addressed by Transfer Learning where one learns the small data set as a transfer task from a larger source dataset. Transfer Learning…
Pre-training a deep neural network on the ImageNet dataset is a common practice for training deep learning models, and generally yields improved performance and faster training times. The technique of pre-training on one task and then…
Deep neural networks have gained tremendous success in a broad range of machine learning tasks due to its remarkable capability to learn semantic-rich features from high-dimensional data. However, they often require large-scale labelled…
Neural networks have been successfully applied in applications with a large amount of labeled data. However, the task of rapid generalization on new concepts with small training data while preserving performances on previously learned ones…
We present a novel approach to leverage large unlabeled datasets by pre-training state-of-the-art deep neural networks on randomly-labeled datasets. Specifically, we train the neural networks to memorize arbitrary labels for all the samples…
Predicting the chemical properties of compounds is crucial in discovering novel materials and drugs with specific desired characteristics. Recent significant advances in machine learning technologies have enabled automatic predictive…
Supervised machine learning is emerging as a powerful computational tool to predict the properties of complex quantum systems at a limited computational cost. In this article, we quantify how accurately deep neural networks can learn the…
In many machine learning applications, labeled data is scarce and obtaining more labels is expensive. We introduce a new approach to supervising neural networks by specifying constraints that should hold over the output space, rather than…
Deep Convolutional Neural Networks (CNN) enforces supervised information only at the output layer, and hidden layers are trained by back propagating the prediction error from the output layer without explicit supervision. We propose a…
Deep Neural Networks (DNNs) provide state-of-the-art solutions in several difficult machine perceptual tasks. However, their performance relies on the availability of a large set of labeled training data, which limits the breadth of their…