Although artificial neural networks have occasionally been used for Quantitative Structure-Activity/Property Relationship (QSAR/QSPR) studies in the past, the literature has of late been dominated by other machine learning techniques such as random forests. However, a variety of new neural net techniques along with successful applications in other domains have renewed interest in network approaches. In this work, inspired by the winning team's use of neural networks in a recent QSAR competition, we used an artificial neural network to learn a function that predicts activities of compounds for multiple assays at the same time. We conducted experiments leveraging recent methods for dealing with overfitting in neural networks as well as other tricks from the neural networks literature. We compared our methods to alternative methods reported to perform well on these tasks and found that our neural net methods provided superior performance.

Probabilistic matrix factorization (PMF) is a powerful method for modeling data associ- ated with pairwise relationships, Finding use in collaborative Filtering, computational bi- ology, and document analysis, among other areas. In many domains, there are additional covariates that can assist in prediction. For example, when modeling movie ratings, we might know when the rating occurred, where the user lives, or what actors appear in the movie. It is difficult, however, to incorporate this side information into the PMF model. We propose a framework for incorporating side information by coupling together multi- ple PMF problems via Gaussian process priors. We replace scalar latent features with func- tions that vary over the covariate space. The GP priors on these functions require them to vary smoothly and share information. We apply this new method to predict the scores of professional basketball games, where side information about the venue and date of the game are relevant for the outcome.

The restricted Boltzmann machine (RBM) is a flexible tool for modeling complex data, however there have been significant computational difficulties in using RBMs to model high-dimensional multinomial observations. In natural language processing applications, words are naturally modeled by K-ary discrete distributions, where K is determined by the vocabulary size and can easily be in the hundreds of thousands. The conventional approach to training RBMs on word observations is limited because it requires sampling the states of K-way softmax visible units during block Gibbs updates, an operation that takes time linear in K. In this work, we address this issue by employing a more general class of Markov chain Monte Carlo operators on the visible units, yielding updates with computational complexity independent of K. We demonstrate the success of our approach by training RBMs on hundreds of millions of word n-grams using larger vocabularies than previously feasible and using the learned features to improve performance on chunking and sentiment classification tasks, achieving state-of-the-art results on the latter.

Neural language models are a critical component of state-of-the-art systems for machine translation, summarization, audio transcription, and other tasks. These language models are almost universally autoregressive in nature, generating sentences one token at a time from left to right. This paper studies the influence of token generation order on model quality via a novel two-pass language model that produces partially-filled sentence "templates" and then fills in missing tokens. We compare various strategies for structuring these two passes and observe a surprisingly large variation in model quality. We find the most effective strategy generates function words in the first pass followed by content words in the second. We believe these experimental results justify a more extensive investigation of generation order for neural language models.

We present a simple and powerful algorithm for parallel black box optimization called Successive Halving and Classification (SHAC). The algorithm operates in $K$ stages of parallel function evaluations and trains a cascade of binary classifiers to iteratively cull the undesirable regions of the search space. SHAC is easy to implement, requires no tuning of its own configuration parameters, is invariant to the scale of the objective function and can be built using any choice of binary classifier. We adopt tree-based classifiers within SHAC and achieve competitive performance against several strong baselines for optimizing synthetic functions, hyperparameters and architectures.

In the twilight of Moore's law, GPUs and other specialized hardware accelerators have dramatically sped up neural network training. However, earlier stages of the training pipeline, such as disk I/O and data preprocessing, do not run on accelerators. As accelerators continue to improve, these earlier stages will increasingly become the bottleneck. In this paper, we introduce "data echoing," which reduces the total computation used by earlier pipeline stages and speeds up training whenever computation upstream from accelerators dominates the training time. Data echoing reuses (or "echoes") intermediate outputs from earlier pipeline stages in order to reclaim idle capacity. We investigate the behavior of different data echoing algorithms on various workloads, for various amounts of echoing, and for various batch sizes. We find that in all settings, at least one data echoing algorithm can match the baseline's predictive performance using less upstream computation. In some cases, data echoing can even compensate for a 4x slower input pipeline.

Advances in machine learning have led to broad deployment of systems with impressive performance on important problems. Nonetheless, these systems can be induced to make errors on data that are surprisingly similar to examples the learned system handles correctly. The existence of these errors raises a variety of questions about out-of-sample generalization and whether bad actors might use such examples to abuse deployed systems. As a result of these security concerns, there has been a flurry of recent papers proposing algorithms to defend against such malicious perturbations of correctly handled examples. It is unclear how such misclassifications represent a different kind of security problem than other errors, or even other attacker-produced examples that have no specific relationship to an uncorrupted input. In this paper, we argue that adversarial example defense papers have, to date, mostly considered abstract, toy games that do not relate to any specific security concern. Furthermore, defense papers have not yet precisely described all the abilities and limitations of attackers that would be relevant in practical security. Towards this end, we establish a taxonomy of motivations, constraints, and abilities for more plausible adversaries. Finally, we provide a series of recommendations outlining a path forward for future work to more clearly articulate the threat model and perform more meaningful evaluation.

Social media provide a platform for users to express their opinions and share information. Understanding public health opinions on social media, such as Twitter, offers a unique approach to characterizing common health issues such as diabetes, diet, exercise, and obesity (DDEO), however, collecting and analyzing a large scale conversational public health data set is a challenging research task. The goal of this research is to analyze the characteristics of the general public's opinions in regard to diabetes, diet, exercise and obesity (DDEO) as expressed on Twitter. A multi-component semantic and linguistic framework was developed to collect Twitter data, discover topics of interest about DDEO, and analyze the topics. From the extracted 4.5 million tweets, 8% of tweets discussed diabetes, 23.7% diet, 16.6% exercise, and 51.7% obesity. The strongest correlation among the topics was determined between exercise and obesity. Other notable correlations were: diabetes and obesity, and diet and obesity DDEO terms were also identified as subtopics of each of the DDEO topics. The frequent subtopics discussed along with Diabetes, excluding the DDEO terms themselves, were blood pressure, heart attack, yoga, and Alzheimer. The non-DDEO subtopics for Diet included vegetarian, pregnancy, celebrities, weight loss, religious, and mental health, while subtopics for Exercise included computer games, brain, fitness, and daily plan. Non-DDEO subtopics for Obesity included Alzheimer, cancer, and children. With 2.67 billion social media users in 2016, publicly available data such as Twitter posts can be utilized to support clinical providers, public health experts, and social scientists in better understanding common public opinions in regard to diabetes, diet, exercise, and obesity.

Natural language text exhibits hierarchical structure in a variety of respects. Ideally, we could incorporate our prior knowledge of this hierarchical structure into unsupervised learning algorithms that work on text data. Recent work by Nickel & Kiela (2017) proposed using hyperbolic instead of Euclidean embedding spaces to represent hierarchical data and demonstrated encouraging results when embedding graphs. In this work, we extend their method with a re-parameterization technique that allows us to learn hyperbolic embeddings of arbitrarily parameterized objects. We apply this framework to learn word and sentence embeddings in hyperbolic space in an unsupervised manner from text corpora. The resulting embeddings seem to encode certain intuitive notions of hierarchy, such as word-context frequency and phrase constituency. However, the implicit continuous hierarchy in the learned hyperbolic space makes interrogating the model's learned hierarchies more difficult than for models that learn explicit edges between items. The learned hyperbolic embeddings show improvements over Euclidean embeddings in some -- but not all -- downstream tasks, suggesting that hierarchical organization is more useful for some tasks than others.

Techniques such as ensembling and distillation promise model quality improvements when paired with almost any base model. However, due to increased test-time cost (for ensembles) and increased complexity of the training pipeline (for distillation), these techniques are challenging to use in industrial settings. In this paper we explore a variant of distillation which is relatively straightforward to use as it does not require a complicated multi-stage setup or many new hyperparameters. Our first claim is that online distillation enables us to use extra parallelism to fit very large datasets about twice as fast. Crucially, we can still speed up training even after we have already reached the point at which additional parallelism provides no benefit for synchronous or asynchronous stochastic gradient descent. Two neural networks trained on disjoint subsets of the data can share knowledge by encouraging each model to agree with the predictions the other model would have made. These predictions can come from a stale version of the other model so they can be safely computed using weights that only rarely get transmitted. Our second claim is that online distillation is a cost-effective way to make the exact predictions of a model dramatically more reproducible. We support our claims using experiments on the Criteo Display Ad Challenge dataset, ImageNet, and the largest to-date dataset used for neural language modeling, containing $6\times 10^{11}$ tokens and based on the Common Crawl repository of web data.

Supervised learning on molecules has incredible potential to be useful in chemistry, drug discovery, and materials science. Luckily, several promising and closely related neural network models invariant to molecular symmetries have already been described in the literature. These models learn a message passing algorithm and aggregation procedure to compute a function of their entire input graph. At this point, the next step is to find a particularly effective variant of this general approach and apply it to chemical prediction benchmarks until we either solve them or reach the limits of the approach. In this paper, we reformulate existing models into a single common framework we call Message Passing Neural Networks (MPNNs) and explore additional novel variations within this framework. Using MPNNs we demonstrate state of the art results on an important molecular property prediction benchmark; these results are strong enough that we believe future work should focus on datasets with larger molecules or more accurate ground truth labels.

Recent hardware developments have made unprecedented amounts of data parallelism available for accelerating neural network training. Among the simplest ways to harness next-generation accelerators is to increase the batch size in standard mini-batch neural network training algorithms. In this work, we aim to experimentally characterize the effects of increasing the batch size on training time, as measured in the number of steps necessary to reach a goal out-of-sample error. Eventually, increasing the batch size will no longer reduce the number of training steps required, but the exact relationship between the batch size and how many training steps are necessary is of critical importance to practitioners, researchers, and hardware designers alike. We study how this relationship varies with the training algorithm, model, and data set and find extremely large variation between workloads. Along the way, we reconcile disagreements in the literature on whether batch size affects model quality. Finally, we discuss the implications of our results for efforts to train neural networks much faster in the future.

Increasing the batch size is a popular way to speed up neural network training, but beyond some critical batch size, larger batch sizes yield diminishing returns. In this work, we study how the critical batch size changes based on properties of the optimization algorithm, including acceleration and preconditioning, through two different lenses: large scale experiments, and analysis of a simple noisy quadratic model (NQM). We experimentally demonstrate that optimization algorithms that employ preconditioning, specifically Adam and K-FAC, result in much larger critical batch sizes than stochastic gradient descent with momentum. We also demonstrate that the NQM captures many of the essential features of real neural network training, despite being drastically simpler to work with. The NQM predicts our results with preconditioned optimizers, previous results with accelerated gradient descent, and other results around optimal learning rates and large batch training, making it a useful tool to generate testable predictions about neural network optimization.

Deep Convolutional Neural Networks (CNNs) are more powerful than Deep Neural Networks (DNN), as they are able to better reduce spectral variation in the input signal. This has also been confirmed experimentally, with CNNs showing improvements in word error rate (WER) between 4-12% relative compared to DNNs across a variety of LVCSR tasks. In this paper, we describe different methods to further improve CNN performance. First, we conduct a deep analysis comparing limited weight sharing and full weight sharing with state-of-the-art features. Second, we apply various pooling strategies that have shown improvements in computer vision to an LVCSR speech task. Third, we introduce a method to effectively incorporate speaker adaptation, namely fMLLR, into log-mel features. Fourth, we introduce an effective strategy to use dropout during Hessian-free sequence training. We find that with these improvements, particularly with fMLLR and dropout, we are able to achieve an additional 2-3% relative improvement in WER on a 50-hour Broadcast News task over our previous best CNN baseline. On a larger 400-hour BN task, we find an additional 4-5% relative improvement over our previous best CNN baseline.

As in many other scientific domains, we face a fundamental problem when using machine learning to identify proteins from mass spectrometry data: large ground truth datasets mapping inputs to correct outputs are extremely difficult to obtain. Instead, we have access to imperfect hand-coded models crafted by domain experts. In this paper, we apply deep neural networks to an important step of the protein identification problem, the pairing of mass spectra with short sequences of amino acids called peptides. We train our model to differentiate between top scoring results from a state-of-the art classical system and hard-negative second and third place results. Our resulting model is much better at identifying peptides with spectra than the model used to generate its training data. In particular, we achieve a 43% improvement over standard matching methods and a 10% improvement over a combination of the matching method and an industry standard cross-spectra reranking tool. Importantly, in a more difficult experimental regime that reflects current challenges facing biologists, our advantage over the previous state-of-the-art grows to 15% even after reranking. We believe this approach will generalize to other challenging scientific problems.

Each year, the treatment decisions for more than 230,000 breast cancer patients in the U.S. hinge on whether the cancer has metastasized away from the breast. Metastasis detection is currently performed by pathologists reviewing large expanses of biological tissues. This process is labor intensive and error-prone. We present a framework to automatically detect and localize tumors as small as 100 x 100 pixels in gigapixel microscopy images sized 100,000 x 100,000 pixels. Our method leverages a convolutional neural network (CNN) architecture and obtains state-of-the-art results on the Camelyon16 dataset in the challenging lesion-level tumor detection task. At 8 false positives per image, we detect 92.4% of the tumors, relative to 82.7% by the previous best automated approach. For comparison, a human pathologist attempting exhaustive search achieved 73.2% sensitivity. We achieve image-level AUC scores above 97% on both the Camelyon16 test set and an independent set of 110 slides. In addition, we discover that two slides in the Camelyon16 training set were erroneously labeled normal. Our approach could considerably reduce false negative rates in metastasis detection.

Artificial intelligence (AI) has undergone a renaissance recently, making major progress in key domains such as vision, language, control, and decision-making. This has been due, in part, to cheap data and cheap compute resources, which have fit the natural strengths of deep learning. However, many defining characteristics of human intelligence, which developed under much different pressures, remain out of reach for current approaches. In particular, generalizing beyond one's experiences--a hallmark of human intelligence from infancy--remains a formidable challenge for modern AI. The following is part position paper, part review, and part unification. We argue that combinatorial generalization must be a top priority for AI to achieve human-like abilities, and that structured representations and computations are key to realizing this objective. Just as biology uses nature and nurture cooperatively, we reject the false choice between "hand-engineering" and "end-to-end" learning, and instead advocate for an approach which benefits from their complementary strengths. We explore how using relational inductive biases within deep learning architectures can facilitate learning about entities, relations, and rules for composing them. We present a new building block for the AI toolkit with a strong relational inductive bias--the graph network--which generalizes and extends various approaches for neural networks that operate on graphs, and provides a straightforward interface for manipulating structured knowledge and producing structured behaviors. We discuss how graph networks can support relational reasoning and combinatorial generalization, laying the foundation for more sophisticated, interpretable, and flexible patterns of reasoning. As a companion to this paper, we have released an open-source software library for building graph networks, with demonstrations of how to use them in practice.