Molecule generation is a challenging open problem in cheminformatics. Currently, deep generative approaches addressing the challenge belong to two broad categories, differing in how molecules are represented. One approach encodes molecular graphs as strings of text, and learns their corresponding character-based language model. Another, more expressive, approach operates directly on the molecular graph. In this work, we address two limitations of the former: generation of invalid and duplicate molecules. To improve validity rates, we develop a language model for small molecular substructures called fragments, loosely inspired by the well-known paradigm of Fragment-Based Drug Design. In other words, we generate molecules fragment by fragment, instead of atom by atom. To improve uniqueness rates, we present a frequency-based masking strategy that helps generate molecules with infrequent fragments. We show experimentally that our model largely outperforms other language model-based competitors, reaching state-of-the-art performances typical of graph-based approaches. Moreover, generated molecules display molecular properties similar to those in the training sample, even in absence of explicit task-specific supervision.

Recently, non-stationary spectral kernels have drawn much attention, owing to its powerful feature representation ability in revealing long-range correlations and input-dependent characteristics. However, non-stationary spectral kernels are still shallow models, thus they are deficient to learn both hierarchical features and local interdependence. In this paper, to obtain hierarchical and local knowledge, we build an interpretable convolutional spectral kernel network (\texttt{CSKN}) based on the inverse Fourier transform, where we introduce deep architectures and convolutional filters into non-stationary spectral kernel representations. Moreover, based on Rademacher complexity, we derive the generalization error bounds and introduce two regularizers to improve the performance. Combining the regularizers and recent advancements on random initialization, we finally complete the learning framework of \texttt{CSKN}. Extensive experiments results on real-world datasets validate the effectiveness of the learning framework and coincide with our theoretical findings.

Classical approaches for one-class problems such as one-class SVM (Scholkopf et al., 1999) and isolation forest (Liu et al., 2008) require careful feature engineering when applied to structured domains like images. To alleviate this concern, state-of-the-art methods like DeepSVDD (Ruff et al., 2018) consider the natural alternative of minimizing a classical one-class loss applied to the learned final layer representations. However, such an approach suffers from the fundamental drawback that a representation that simply collapses all the inputs minimizes the one class loss; heuristics to mitigate collapsed representations provide limited benefits. In this work, we propose Deep Robust One Class Classification (DROCC) method that is robust to such a collapse by training the network to distinguish the training points from their perturbations, generated adversarially. DROCC is motivated by the assumption that the interesting class lies on a locally linear low dimensional manifold. Empirical evaluation demonstrates DROCC's effectiveness on two different one-class problem settings and on a range of real-world datasets across different domains - images(CIFAR and ImageNet), audio and timeseries, offering up to 20% increase in accuracy over the state-of-the-art in anomaly detection.

The emerging edge computing has promoted immense interests in compacting a neural network without sacrificing much accuracy. In this regard, low-rank tensor decomposition constitutes a powerful tool to compress convolutional neural networks (CNNs) by decomposing the 4-way kernel tensor into multi-stage smaller ones. Building on top of Tucker-2 decomposition, we propose a generalized Higher Order Tucker Articulated Kernels (HOTCAKE) scheme comprising four steps: input channel decomposition, guided Tucker rank selection, higher order Tucker decomposition and fine-tuning. By subjecting each CONV layer to HOTCAKE, a highly compressed CNN model with graceful accuracy trade-off is obtained. Experiments show HOTCAKE can compress even pre-compressed models and produce state-of-the-art lightweight networks.

With advances in deep learning, exponential data growth and increasing model complexity, developing efficient optimization methods are attracting much research attention. Several implementations favor the use of Conjugate Gradient (CG) and Stochastic Gradient Descent (SGD) as being practical and elegant solutions to achieve quick convergence, however, these optimization processes also present many limitations in learning across deep learning applications. Recent research is exploring higher-order optimization functions as better approaches, but these present very complex computational challenges for practical use. Comparing first and higher-order optimization functions, in this paper, our experiments reveal that Levemberg-Marquardt (LM) significantly supersedes optimal convergence but suffers from very large processing time increasing the training complexity of both, classification and reinforcement learning problems. Our experiments compare off-the-shelf optimization functions(CG, SGD, LM and L-BFGS) in standard CIFAR, MNIST, CartPole and FlappyBird experiments.The paper presents arguments on which optimization functions to use and further, which functions would benefit from parallelization efforts to improve pretraining time and learning rate convergence.

Compressing deep neural network (DNN) models becomes a very important and necessary technique for real-world applications, such as deploying those models on mobile devices. Knowledge distillation is one of the most popular methods for model compression, and many studies have been made on developing this technique. However, those studies mainly focused on classification problems, and very few attempts have been made on regression problems, although there are many application of DNNs on regression problems. In this paper, we propose a new formalism of knowledge distillation for regression problems. First, we propose a new loss function, teacher outlier rejection loss, which rejects outliers in training samples using teacher model predictions. Second, we consider a multi-task network with two outputs: one estimates training labels which is in general contaminated by noisy labels; And the other estimates teacher model's output which is expected to modify the noise labels following the memorization effects. By considering the multi-task network, training of the feature extraction of student models becomes more effective, and it allows us to obtain a better student model than one trained from scratch. We performed comprehensive evaluation with one simple toy model: sinusoidal function, and two open datasets: MPIIGaze, and Multi-PIE. Our results show consistent improvement in accuracy regardless of the annotation error level in the datasets.

Accurate and reliable prediction of wind speed is a challenging task, because it depends on meteorological features of the surrounding region. In this work a novel Deep Ensemble Learning using Jet-like Architecture (DEL-Jet) approach is proposed. The proposed (DEL-Jet) technique is tested on wind speed prediction problem. As wind speed data is of the time series nature, so two Convolutional Neural Networks (CNNs) in addition to a deep Auto-Encoder (AE) are used to extract the feature space from input data. Whereas, Non-linear Principal Component Analysis (NLPCA) is employed to further reduce the dimensionality of extracted feature space. Finally, reduced feature space along with original feature space are used to train the meta-regressor for forecasting final wind speed. To show the effectiveness of work, performance of the proposed DEL-Jet technique is evaluated for ten independent runs and compared against commonly used regressors.

Neural networks using numerous text data have been successfully applied to a variety of tasks. While massive text data is usually compressed using techniques such as grammar compression, almost all of the previous machine learning methods assume already decompressed sequence data as their input. In this paper, we propose a method to directly apply neural sequence models to text data compressed with grammar compression algorithms without decompression. To encode the unique symbols that appear in compression rules, we introduce composer modules to incrementally encode the symbols into vector representations. Through experiments on real datasets, we empirically showed that the proposal model can achieve both memory and computational efficiency while maintaining moderate performance.

Visualizing high-dimensional data is an essential task in Data Science and Machine Learning. The Centroid-Encoder (CE) method is similar to the autoencoder but incorporates label information to keep objects of a class close together in the reduced visualization space. CE exploits nonlinearity and labels to encode high variance in low dimensions while capturing the global structure of the data. We present a detailed analysis of the method using a wide variety of data sets and compare it with other supervised dimension reduction techniques, including NCA, nonlinear NCA, t-distributed NCA, t-distributed MCML, supervised UMAP, supervised PCA, Colored Maximum Variance Unfolding, supervised Isomap, Parametric Embedding, supervised Neighbor Retrieval Visualizer, and Multiple Relational Embedding. We empirically show that centroid-encoder outperforms most of these techniques. We also show that when the data variance is spread across multiple modalities, centroid-encoder extracts a significant amount of information from the data in low dimensional space. This key feature establishes its value to use it as a tool for data visualization.

Unsupervised domain adaptation is effective in leveraging the rich information from the source domain to the unsupervised target domain. Though deep learning and adversarial strategy make an important breakthrough in the adaptability of features, there are two issues to be further explored. First, the hard-assigned pseudo labels on the target domain are risky to the intrinsic data structure. Second, the batch-wise training manner in deep learning limits the description of the global structure. In this paper, a Riemannian manifold learning framework is proposed to achieve transferability and discriminability consistently. As to the first problem, this method establishes a probabilistic discriminant criterion on the target domain via soft labels. Further, this criterion is extended to a global approximation scheme for the second issue; such approximation is also memory-saving. The manifold metric alignment is exploited to be compatible with the embedding space. A theoretical error bound is derived to facilitate the alignment. Extensive experiments have been conducted to investigate the proposal and results of the comparison study manifest the superiority of consistent manifold learning framework.