Deep generative models such as generative adversarial networks, variational autoencoders, and autoregressive models are rapidly growing in popularity for the discovery of new molecules and materials. In this work, we introduce MOlecular SEtS (MOSES), a benchmarking platform to support research on machine learning for drug discovery. MOSES implements several popular molecular generation models and includes a set of metrics that evaluate the diversity and quality of generated molecules. MOSES is meant to standardize the research on the molecular generation and facilitate the sharing and comparison of new models. Additionally, we provide a large-scale comparison of existing state of the art models and elaborate on current challenges for generative models that might prove fertile ground for new research. Our platform and source code are freely available at https://github.com/molecularsets/

Recurrent neural networks (RNNs) are an effective representation of control policies for a wide range of reinforcement and imitation learning problems. RNN policies, however, are particularly difficult to explain, understand, and analyze due to their use of continuous-valued memory vectors and observation features. In this paper, we introduce a new technique, Quantized Bottleneck Insertion, to learn finite representations of these vectors and features. The result is a quantized representation of the RNN that can be analyzed to improve our understanding of memory use and general behavior. We present results of this approach on synthetic environments and six Atari games. The resulting finite representations are surprisingly small in some cases, using as few as 3 discrete memory states and 10 observations for a perfect Pong policy. We also show that these finite policy representations lead to improved interpretability.

Variational Bayesian neural networks combine the flexibility of deep learning with Bayesian uncertainty estimation. However, inference procedures for flexible variational posteriors are computationally expensive. A recently proposed method, noisy natural gradient, is a surprisingly simple method to fit expressive posteriors by adding weight noise to regular natural gradient updates. Noisy K-FAC is an instance of noisy natural gradient that fits a matrix-variate Gaussian posterior with minor changes to ordinary K-FAC. Nevertheless, a matrix-variate Gaussian posterior does not capture an accurate diagonal variance. In this work, we extend on noisy K-FAC to obtain a more flexible posterior distribution called eigenvalue corrected matrix-variate Gaussian. The proposed method computes the full diagonal re-scaling factor in Kronecker-factored eigenbasis. Empirically, our approach consistently outperforms existing algorithms (e.g., noisy K-FAC) on regression and classification tasks.

We investigate filter level sparsity that emerges in convolutional neural networks (CNNs) which employ Batch Normalization and ReLU activation, and are trained with adaptive gradient descent techniques and L2 regularization (or weight decay). We conduct an extensive experimental study casting these initial findings into hypotheses and conclusions about the mechanisms underlying the emergent filter level sparsity. This study allows new insight into the performance gap obeserved between adapative and non-adaptive gradient descent methods in practice. Further, analysis of the effect of training strategies and hyperparameters on the sparsity leads to practical suggestions in designing CNN training strategies enabling us to explore the tradeoffs between feature selectivity, network capacity, and generalization performance. Lastly, we show that the implicit sparsity can be harnessed for neural network speedup at par or better than explicit sparsification / pruning approaches, without needing any modifications to the typical training pipeline.

We explore the potential of a popular distributional semantics vector space model, word2vec, for capturing meaningful relationships in ecological (complex polyphonic) music. More precisely, the skip-gram version of word2vec is used to model slices of music from a large corpus spanning eight musical genres. In this newly learned vector space, a metric based on cosine distance is able to distinguish between functional chord relationships, as well as harmonic associations in the music. Evidence, based on cosine distance between chord-pair vectors, suggests that an implicit circle-of-fifths exists in the vector space. In addition, a comparison between pieces in different keys reveals that key relationships are represented in word2vec space. These results suggest that the newly learned embedded vector representation does in fact capture tonal and harmonic characteristics of music, without receiving explicit information about the musical content of the constituent slices. In order to investigate whether proximity in the discovered space of embeddings is indicative of `semantically-related' slices, we explore a music generation task, by automatically replacing existing slices from a given piece of music with new slices. We propose an algorithm to find substitute slices based on spatial proximity and the pitch class distribution inferred in the chosen subspace. The results indicate that the size of the subspace used has a significant effect on whether slices belonging to the same key are selected. In sum, the proposed word2vec model is able to learn music-vector embeddings that capture meaningful tonal and harmonic relationships in music, thereby providing a useful tool for exploring musical properties and comparisons across pieces, as a potential input representation for deep learning models, and as a music generation device.

Trend change prediction in complex systems with a large number of noisy time series is a problem with many applications for real-world phenomena, with stock markets as a notoriously difficult to predict example of such systems. We approach predictions of directional trend changes via complex lagged correlations between them, excluding any information about the target series from the respective inputs to achieve predictions purely based on such correlations with other series. We propose the use of deep neural networks that employ step-wise linear regressions with exponential smoothing in the preparatory feature engineering for this task, with regression slopes as trend strength indicators for a given time interval. We apply this method to historical stock market data from 2011 to 2016 as a use case example of lagged correlations between large numbers of time series that are heavily influenced by externally arising new information as a random factor. The results demonstrate the viability of the proposed approach, with state-of-the-art accuracies and accounting for the statistical significance of the results for additional validation, as well as important implications for modern financial economics.

We combine Recurrent Neural Networks with Tensor Product Representations to learn combinatorial representations of sequential data. This improves symbolic interpretation and systematic generalisation. Our architecture is trained end-to-end through gradient descent on a variety of simple natural language reasoning tasks, significantly outperforming the latest state-of-the-art models in single-task and all-tasks settings. We also augment a subset of the data such that training and test data exhibit large systematic differences and show that our approach generalises better than the previous state-of-the-art.

In many scenarios of a language identification task, the user will specify a small set of languages which he/she can speak instead of a large set of all possible languages. We want to model such prior knowledge into the way we train our neural networks, by replacing the commonly used softmax loss function with a novel loss function named tuplemax loss. As a matter of fact, a typical language identification system launched in North America has about 95% users who could speak no more than two languages. Using the tuplemax loss, our system achieved a 2.33% error rate, which is a relative 39.4% improvement over the 3.85% error rate of standard softmax loss method.

Sentiment analysis (SA) is a task related to understanding people's feelings in written text; the starting point would be to identify the polarity level (positive, neutral or negative) of a given text, moving on to identify emotions or whether a text is humorous or not. This task has been the subject of several research competitions in a number of languages, e.g., English, Spanish, and Arabic, among others. In this contribution, we propose an SA system, namely EvoMSA, that unifies our participating systems in various SA competitions, making it domain independent and multilingual by processing text using only language-independent techniques. EvoMSA is a classifier, based on Genetic Programming, that works by combining the output of different text classifiers and text models to produce the final prediction. We analyze EvoMSA, with its parameters fixed, on different SA competitions to provide a global overview of its performance, and as the results show, EvoMSA is competitive obtaining top rankings in several SA competitions. Furthermore, we performed an analysis of EvoMSA's components to measure their contribution to the performance; the idea is to facilitate a practitioner or newcomer to implement a competitive SA classifier. Finally, it is worth to mention that EvoMSA is available as open source software.

We analyze the adversarial examples problem in terms of a model's fault tolerance with respect to its input. Whereas previous work focuses on arbitrarily strict threat models, i.e., $\epsilon$-perturbations, we consider arbitrary valid inputs and propose an information-based characteristic for evaluating tolerance to diverse input faults.