Current pharmaceutical formulation development still strongly relies on the traditional trial-and-error approach by individual experiences of pharmaceutical scientists, which is laborious, time-consuming and costly. Recently, deep learning has been widely applied in many challenging domains because of its important capability of automatic feature extraction. The aim of this research is to use deep learning to predict pharmaceutical formulations. In this paper, two different types of dosage forms were chosen as model systems. Evaluation criteria suitable for pharmaceutics were applied to assessing the performance of the models. Moreover, an automatic dataset selection algorithm was developed for selecting the representative data as validation and test datasets. Six machine learning methods were compared with deep learning. The result shows the accuracies of both two deep neural networks were above 80% and higher than other machine learning models, which showed good prediction in pharmaceutical formulations. In summary, deep learning with the automatic data splitting algorithm and the evaluation criteria suitable for pharmaceutical formulation data was firstly developed for the prediction of pharmaceutical formulations. The cross-disciplinary integration of pharmaceutics and artificial intelligence may shift the paradigm of pharmaceutical researches from experience-dependent studies to data-driven methodologies.

Despite the advances in the representational capacity of approximate distributions for variational inference, the optimization process can still limit the density that is ultimately learned. We demonstrate the drawbacks of biasing the true posterior to be unimodal, and introduce Annealed Variational Objectives (AVO) into the training of hierarchical variational methods. Inspired by Annealed Importance Sampling, the proposed method facilitates learning by incorporating energy tempering into the optimization objective. In our experiments, we demonstrate our method's robustness to deterministic warm up, and the benefits of encouraging exploration in the latent space.

Though successful in high-dimensional domains, deep reinforcement learning exhibits high sample complexity and suffers from stability issues as reported by researchers and practitioners in the field. These problems hinder the application of such algorithms in real-world and safety-critical scenarios. In this paper, we take steps towards stable and efficient reinforcement learning by following a model-based approach that is known to reduce agent-environment interactions. Namely, our method augments deep Q-networks (DQNs) with model predictions for transitions, rewards, and termination flags. Having the model at hand, we then conduct a rigorous theoretical study of our algorithm and show, for the first time, convergence to a stationary point. En route, we provide a counter-example showing that 'vanilla' DQNs can diverge confirming practitioners' and researchers' experiences. Our proof is novel in its own right and can be extended to other forms of deep reinforcement learning. In particular, we believe exploiting the relation between reinforcement (with deep function approximators) and online learning can serve as a recipe for future proofs in the domain. Finally, we validate our theoretical results in 20 games from the Atari benchmark. Our results show that following the proposed model-based learning approach not only ensures convergence but leads to a reduction in sample complexity and superior performance.

Measuring entity relatedness is a fundamental task for many natural language processing and information retrieval applications. Prior work often studies entity relatedness in static settings and an unsupervised manner. However, entities in real-world are often involved in many different relationships, consequently entity-relations are very dynamic over time. In this work, we propose a neural networkbased approach for dynamic entity relatedness, leveraging the collective attention as supervision. Our model is capable of learning rich and different entity representations in a joint framework. Through extensive experiments on large-scale datasets, we demonstrate that our method achieves better results than competitive baselines.

Constrained sequence codes have been widely used in modern communication and data storage systems. Sequences encoded with constrained sequence codes satisfy constraints imposed by the physical channel, hence enabling efficient and reliable transmission of coded symbols. Traditional encoding and decoding of constrained sequence codes rely on table look-up, which is prone to errors that occur during transmission. In this paper, we introduce constrained sequence decoding based on deep learning. With multiple layer perception (MLP) networks and convolutional neural networks (CNNs), we are able to achieve low bit error rates that are close to maximum a posteriori probability (MAP) decoding as well as improve the system throughput. Moreover, implementation of capacity-achieving fixed-length codes, where the complexity is prohibitively high with table look-up decoding, becomes practical with deep learning-based decoding.

Recommendations are broadly used in marketplaces to match users with items relevant to their interests and needs. To understand user intent and tailor recommendations to their needs, we use deep learning to explore various heterogeneous data available in marketplaces. This paper focuses on the challenge of measuring recommender performance and summarizes the online experiment results with several promising types of deep neural network recommenders - hybrid item representation models combining features from user engagement and content, sequence-based models, and multi-armed bandit models that optimize user engagement by re-ranking proposals from multiple submodels. The recommenders are currently running in production at the leading Norwegian marketplace FINN.no and serves over one million visitors everyday.

Finding biologically plausible alternatives to back-propagation of errors is a fundamentally important challenge in artificial neural network research. In this paper, we propose a simple learning algorithm called error-driven Local Representation Alignment (LRA-E), which has strong connections to predictive coding, a theory that offers a mechanistic way of describing neurocomputational machinery. In addition, we propose an improved variant of Difference Target Propagation, another procedure that comes from the same family of algorithms as Local Representation Alignment. We compare our learning procedures to several other biologically-motivated algorithms, including two feedback alignment algorithms and Equilibrium Propagation. In two benchmark datasets, we find that both of our proposed learning algorithms yield stable performance and strong generalization abilities in comparison to other competing back-propagation alternatives when training deeper, highly nonlinear networks, with LRA-E performing the best overall.

Deep learning has become increasingly popular in both supervised and unsupervised machine learning thanks to its outstanding empirical performance. However, because of their intrinsic complexity, most deep learning methods are largely treated as black box tools with little interpretability. Even though recent attempts have been made to facilitate the interpretability of deep neural networks (DNNs), existing methods are susceptible to noise and lack of robustness. Therefore, scientists are justifiably cautious about the reproducibility of the discoveries, which is often related to the interpretability of the underlying statistical models. In this paper, we describe a method to increase the interpretability and reproducibility of DNNs by incorporating the idea of feature selection with controlled error rate. By designing a new DNN architecture and integrating it with the recently proposed knockoffs framework, we perform feature selection with a controlled error rate, while maintaining high power. This new method, DeepPINK (Deep feature selection using Paired-Input Nonlinear Knockoffs), is applied to both simulated and real data sets to demonstrate its empirical utility.

Object detection is a computer vision field that has applications in several contexts ranging from biomedicine and agriculture to security. In the last years, several deep learning techniques have greatly improved object detection models. Among those techniques, we can highlight the YOLO approach, that allows the construction of accurate models that can be employed in real-time applications. However, as most deep learning techniques, YOLO has a steep learning curve and creating models using this approach might be challenging for non-expert users. In this work, we tackle this problem by constructing a suite of Jupyter notebooks that democratizes the construction of object detection models using YOLO. The suitability of our approach has been proven with a dataset of stomata images where we have achieved a mAP of 90.91%.

We consider a general framework for reducing the number of trainable model parameters in deep learning networks by decomposing linear operators as a product of sums of simpler linear operators. Recently proposed deep learning architectures such as CNN, KFC, Dilated CNN, etc. are all subsumed in this framework and we illustrate other types of neural network architectures within this framework. We show that good accuracy on MNIST and Fashion MNIST can be obtained using a relatively small number of trainable parameters. In addition, since implementation of the convolutional layer is resource-heavy, we consider an approach in the transform domain that obviates the need for convolutional layers. One of the advantages of this general framework over prior approaches is that the number of trainable parameters is not fixed and can be varied arbitrarily. In particular, we illustrate the tradeoff of varying the number of trainable variables and the corresponding error rate. As an example, by using this decomposition on a reference CNN architecture for MNIST with over 3x10^6 trainable parameters, we are able to obtain an accuracy of 98.44% using only 3554 trainable parameters.