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Likelihood-free inference involves inferring parameter values given observed data and a simulator model. The simulator is computer code which takes parameters, performs stochastic calculations, and outputs simulated data. In this work, we view the simulator as a function whose inputs are (1) the parameters and (2) a vector of pseudo-random draws. We attempt to infer all these inputs conditional on the observations. This is challenging as the resulting posterior can be high dimensional and involve strong dependence. We approximate the posterior using normalizing flows, a flexible parametric family of densities. Training data is generated by likelihood-free importance sampling with a large bandwidth value epsilon, which makes the target similar to the prior. The training data is "distilled" by using it to train an updated normalizing flow. The process is iterated, using the updated flow as the importance sampling proposal, and slowly reducing epsilon so the target becomes closer to the posterior. Unlike most other likelihood-free methods, we avoid the need to reduce data to low dimensional summary statistics, and hence can achieve more accurate results. We illustrate our method in two challenging examples, on queuing and epidemiology.

Much hope for finding new physics phenomena at microscopic scale relies on the observations obtained from High Energy Physics experiments, like the ones performed at the Large Hadron Collider (LHC). However, current experiments do not indicate clear signs of new physics that could guide the development of additional Beyond Standard Model (BSM) theories. Identifying signatures of new physics out of the enormous amount of data produced at the LHC falls into the class of anomaly detection and constitutes one of the greatest computational challenges. In this article, we propose a novel strategy to perform anomaly detection in a supervised learning setting, based on the artificial creation of anomalies through a random process. For the resulting supervised learning problem, we successfully apply classical and quantum Support Vector Classifiers (CSVC and QSVC respectively) to identify the artificial anomalies among the SM events. Even more promising, we find that employing an SVC trained to identify the artificial anomalies, it is possible to identify realistic BSM events with high accuracy. In parallel, we also explore the potential of quantum algorithms for improving the classification accuracy and provide plausible conditions for the best exploitation of this novel computational paradigm.

Stochastic versions of proximal methods have gained much attention in statistics and machine learning. These algorithms tend to admit simple, scalable forms, and enjoy numerical stability via implicit updates. In this work, we propose and analyze a stochastic version of the recently proposed proximal distance algorithm, a class of iterative optimization methods that recover a desired constrained estimation problem as a penalty parameter $\rho \rightarrow \infty$. By uncovering connections to related stochastic proximal methods and interpreting the penalty parameter as the learning rate, we justify heuristics used in practical manifestations of the proximal distance method, establishing their convergence guarantees for the first time. Moreover, we extend recent theoretical devices to establish finite error bounds and a complete characterization of convergence rates regimes. We validate our analysis via a thorough empirical study, also showing that unsurprisingly, the proposed method outpaces batch versions on popular learning tasks.

In this paper, we study fast first-order algorithms that approximately solve linear programs (LP). More specifically, we apply algorithms from online linear programming to offline LPs and derive algorithms that are free of any matrix multiplication. To further improve the applicability of the proposed methods, we propose a variable-duplication trick that achieves $\mathcal{O}(\sqrt{mn/K})$ optimality gap by copying each variable $K$ times. Moreover, we identify that online algorithms can be efficiently incorporated into a column generation framework for large-scale LPs. Finally, numerical experiments show that our proposed methods can be applied either as an approximate direct solver or as an initialization subroutine in frameworks of exact LP solving.

Conventional rule learning algorithms aim at finding a set of simple rules, where each rule covers as many examples as possible. In this paper, we argue that the rules found in this way may not be the optimal explanations for each of the examples they cover. Instead, we propose an efficient algorithm that aims at finding the best rule covering each training example in a greedy optimization consisting of one specialization and one generalization loop. These locally optimal rules are collected and then filtered for a final rule set, which is much larger than the sets learned by conventional rule learning algorithms. A new example is classified by selecting the best among the rules that cover this example. In our experiments on small to very large datasets, the approach's average classification accuracy is higher than that of state-of-the-art rule learning algorithms. Moreover, the algorithm is highly efficient and can inherently be processed in parallel without affecting the learned rule set and so the classification accuracy. We thus believe that it closes an important gap for large-scale classification rule induction.

Active Learning (AL) aims to reduce the labeling burden by interactively querying the most informative observations from a data pool. Despite extensive research on improving AL query methods in the past years, recent studies have questioned the advantages of AL, especially in the light of emerging alternative training paradigms such as semi-supervised (Semi-SL) and self-supervised learning (Self-SL). Thus, today's AL literature paints an inconsistent picture and leaves practitioners wondering whether and how to employ AL in their tasks. We argue that this heterogeneous landscape is caused by a lack of a systematic and realistic evaluation of AL algorithms, including key parameters such as complex and imbalanced datasets, realistic labeling scenarios, systematic method configuration, and integration of Semi-SL and Self-SL. To this end, we present an AL benchmarking suite and run extensive experiments on five datasets shedding light on the questions: when and how to apply AL?

Dynamic Time Warping (DTW) is a popular time series distance measure that aligns the points in two series with one another. These alignments support warping of the time dimension to allow for processes that unfold at differing rates. The distance is the minimum sum of costs of the resulting alignments over any allowable warping of the time dimension. The cost of an alignment of two points is a function of the difference in the values of those points. The original cost function was the absolute value of this difference. Other cost functions have been proposed. A popular alternative is the square of the difference. However, to our knowledge, this is the first investigation of both the relative impacts of using different cost functions and the potential to tune cost functions to different tasks. We do so in this paper by using a tunable cost function {\lambda}{\gamma} with parameter {\gamma}. We show that higher values of {\gamma} place greater weight on larger pairwise differences, while lower values place greater weight on smaller pairwise differences. We demonstrate that training {\gamma} significantly improves the accuracy of both the DTW nearest neighbor and Proximity Forest classifiers.

Classic algorithms and machine learning systems like neural networks are both abundant in everyday life. While classic computer science algorithms are suitable for precise execution of exactly defined tasks such as finding the shortest path in a large graph, neural networks allow learning from data to predict the most likely answer in more complex tasks such as image classification, which cannot be reduced to an exact algorithm. To get the best of both worlds, this thesis explores combining both concepts leading to more robust, better performing, more interpretable, more computationally efficient, and more data efficient architectures. The thesis formalizes the idea of algorithmic supervision, which allows a neural network to learn from or in conjunction with an algorithm. When integrating an algorithm into a neural architecture, it is important that the algorithm is differentiable such that the architecture can be trained end-to-end and gradients can be propagated back through the algorithm in a meaningful way. To make algorithms differentiable, this thesis proposes a general method for continuously relaxing algorithms by perturbing variables and approximating the expectation value in closed form, i.e., without sampling. In addition, this thesis proposes differentiable algorithms, such as differentiable sorting networks, differentiable renderers, and differentiable logic gate networks. Finally, this thesis presents alternative training strategies for learning with algorithms.

Since hardware resources are limited, the objective of training deep learning models is typically to maximize accuracy subject to the time and memory constraints of training and inference. We study the impact of model size in this setting, focusing on Transformer models for NLP tasks that are limited by compute: self-supervised pretraining and high-resource machine translation. We first show that even though smaller Transformer models execute faster per iteration, wider and deeper models converge in significantly fewer steps. Moreover, this acceleration in convergence typically outpaces the additional computational overhead of using larger models. Therefore, the most compute-efficient training strategy is to counterintuitively train extremely large models but stop after a small number of iterations. This leads to an apparent trade-off between the training efficiency of large Transformer models and the inference efficiency of small Transformer models. However, we show that large models are more robust to compression techniques such as quantization and pruning than small models. Consequently, one can get the best of both worlds: heavily compressed, large models achieve higher accuracy than lightly compressed, small models.

Graph-based semi-supervised learning (SSL) is an important learning problem where the goal is to assign labels to initially unlabeled nodes in a graph. Graph Convolutional Networks (GCNs) have recently been shown to be effective for graph-based SSL problems. GCNs inherently assume existence of pairwise relationships in the graph-structured data. However, in many real-world problems, relationships go beyond pairwise connections and hence are more complex. Hypergraphs provide a natural modeling tool to capture such complex relationships. In this work, we explore the use of GCNs for hypergraph-based SSL. In particular, we propose HyperGCN, an SSL method which uses a layer-wise propagation rule for convolutional neural networks operating directly on hypergraphs. To the best of our knowledge, this is the first principled adaptation of GCNs to hypergraphs. HyperGCN is able to encode both the hypergraph structure and hypernode features in an effective manner. Through detailed experimentation, we demonstrate HyperGCN's effectiveness at hypergraph-based SSL.