Sketching and stochastic gradient methods are arguably the most common techniques to derive efficient large scale learning algorithms. In this paper, we investigate their application in the context of nonparametric statistical learning. More precisely, we study the estimator defined by stochastic gradient with mini batches and random features. The latter can be seen as form of nonlinear sketching and used to define approximate kernel methods. The considered estimator is not explicitly penalized/constrained and regularization is implicit. Indeed, our study highlights how different parameters, such as number of features, iterations, step-size and mini-batch size control the learning properties of the solutions. We do this by deriving optimal finite sample bounds, under standard assumptions. The obtained results are corroborated and illustrated by numerical experiments.

We present novel graph kernels for graphs with node and edge labels that have ordered neighborhoods, i.e. when neighbor nodes follow an order. Graphs with ordered neighborhoods are a natural data representation for evolving graphs where edges are created over time, which induces an order. Combining convolutional subgraph kernels and string kernels, we design new scalable algorithms for generation of explicit graph feature maps using sketching techniques. We obtain precise bounds for the approximation accuracy and computational complexity of the proposed approaches and demonstrate their applicability on real datasets. In particular, our experiments demonstrate that neighborhood ordering results in more informative features. For the special case of general graphs, i.e. graphs without ordered neighborhoods, the new graph kernels yield efficient and simple algorithms for the comparison of label distributions between graphs.

We consider the problem of improving kernel approximation via randomized feature maps. These maps arise as Monte Carlo approximation to integral representations of kernel functions and scale up kernel methods for larger datasets. Based on an efficient numerical integration technique, we propose a unifying approach that reinterprets the previous random features methods and extends to better estimates of the kernel approximation. We derive the convergence behavior and conduct an extensive empirical study that supports our hypothesis.

We investigate the efficiency of k-means in terms of both statistical and computational requirements. More precisely, we study a Nystr\"om approach to kernel k-means. We analyze the statistical properties of the proposed method and show that it achieves the same accuracy of exact kernel k-means with only a fraction of computations. Indeed, we prove under basic assumptions that sampling $\sqrt{n}$ Nystr\"om landmarks allows to greatly reduce computational costs without incurring in any loss of accuracy. To the best of our knowledge this is the first result showing in this kind for unsupervised learning.

Neuroscience studies of human decision-making abilities commonly involve subjects completing a decision-making task while BOLD signals are recorded using fMRI. Hypotheses are tested about which brain regions mediate the effect of past experience, such as rewards, on future actions. One standard approach to this is model-based fMRI data analysis, in which a model is fitted to the behavioral data, i.e., a subject's choices, and then the neural data are parsed to find brain regions whose BOLD signals are related to the model's internal signals. However, the internal mechanics of such purely behavioral models are not constrained by the neural data, and therefore might miss or mischaracterize aspects of the brain. To address this limitation, we introduce a new method using recurrent neural network models that are flexible enough to be jointly fitted to the behavioral and neural data. We trained a model so that its internal states were suitably related to neural activity during the task, while at the same time its output predicted the next action a subject would execute. We then used the fitted model to create a novel visualization of the relationship between the activity in brain regions at different times following a reward and the choices the subject subsequently made. Finally, we validated our method using a previously published dataset. We found that the model was able to recover the underlying neural substrates that were discovered by explicit model engineering in the previous work, and also derived new results regarding the temporal pattern of brain activity.

Recent attempts to achieve fairness in predictive models focus on the balance between fairness and accuracy. In sensitive applications such as healthcare or criminal justice, this trade-off is often undesirable as any increase in prediction error could have devastating consequences. In this work, we argue that the fairness of predictions should be evaluated in context of the data, and that unfairness induced by inadequate samples sizes or unmeasured predictive variables should be addressed through data collection, rather than by constraining the model. We decompose cost-based metrics of discrimination into bias, variance, and noise, and propose actions aimed at estimating and reducing each term. Finally, we perform case-studies on prediction of income, mortality, and review ratings, confirming the value of this analysis. We find that data collection is often a means to reduce discrimination without sacrificing accuracy.

We often desire our models to be interpretable as well as accurate. Prior work on optimizing models for interpretability has relied on easy-to-quantify proxies for interpretability, such as sparsity or the number of operations required. In this work, we optimize for interpretability by directly including humans in the optimization loop. We develop an algorithm that minimizes the number of user studies to find models that are both predictive and interpretable and demonstrate our approach on several data sets. Our human subjects results show trends towards different proxy notions of interpretability on different datasets, which suggests that different proxies are preferred on different tasks.

Link prediction is a key problem for network-structured data. Link prediction heuristics use some score functions, such as common neighbors and Katz index, to measure the likelihood of links. They have obtained wide practical uses due to their simplicity, interpretability, and for some of them, scalability. However, every heuristic has a strong assumption on when two nodes are likely to link, which limits their effectiveness on networks where these assumptions fail. In this regard, a more reasonable way should be learning a suitable heuristic from a given network instead of using predefined ones. By extracting a local subgraph around each target link, we aim to learn a function mapping the subgraph patterns to link existence, thus automatically learning a ``heuristic'' that suits the current network. In this paper, we study this heuristic learning paradigm for link prediction. First, we develop a novel $\gamma$-decaying heuristic theory. The theory unifies a wide range of heuristics in a single framework, and proves that all these heuristics can be well approximated from local subgraphs. Our results show that local subgraphs reserve rich information related to link existence. Second, based on the $\gamma$-decaying theory, we propose a new method to learn heuristics from local subgraphs using a graph neural network (GNN). Its experimental results show unprecedented performance, working consistently well on a wide range of problems.

Semi-supervised learning (SSL) provides a powerful framework for leveraging unlabeled data when labels are limited or expensive to obtain. SSL algorithms based on deep neural networks have recently proven successful on standard benchmark tasks. However, we argue that these benchmarks fail to address many issues that SSL algorithms would face in real-world applications. After creating a unified reimplementation of various widely-used SSL techniques, we test them in a suite of experiments designed to address these issues. We find that the performance of simple baselines which do not use unlabeled data is often underreported, SSL methods differ in sensitivity to the amount of labeled and unlabeled data, and performance can degrade substantially when the unlabeled dataset contains out-of-distribution examples. To help guide SSL research towards real-world applicability, we make our unified reimplemention and evaluation platform publicly available.

We review the current state of automatic differentiation (AD) for array programming in machine learning (ML), including the different approaches such as operator overloading (OO) and source transformation (ST) used for AD, graph-based intermediate representations for programs, and source languages. Based on these insights, we introduce a new graph-based intermediate representation (IR) which specifically aims to efficiently support fully-general AD for array programming. Unlike existing dataflow programming representations in ML frameworks, our IR naturally supports function calls, higher-order functions and recursion, making ML models easier to implement. The ability to represent closures allows us to perform AD using ST without a tape, making the resulting derivative (adjoint) program amenable to ahead-of-time optimization using tools from functional language compilers, and enabling higher-order derivatives. Lastly, we introduce a proof of concept compiler toolchain called Myia which uses a subset of Python as a front end.