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Recent research indicates that the performance of machine learning models can be improved by aligning the geometry of the latent space with the underlying data structure. Rather than relying solely on Euclidean space, researchers have proposed using hyperbolic and spherical spaces with constant curvature, or combinations thereof, to better model the latent space and enhance model performance. However, little attention has been given to the problem of automatically identifying the optimal latent geometry for the downstream task. We mathematically define this novel formulation and coin it as neural latent geometry search (NLGS). More specifically, we introduce a principled method that searches for a latent geometry composed of a product of constant curvature model spaces with minimal query evaluations. To accomplish this, we propose a novel notion of distance between candidate latent geometries based on the Gromov-Hausdorff distance from metric geometry. In order to compute the Gromov-Hausdorff distance, we introduce a mapping function that enables the comparison of different manifolds by embedding them in a common high-dimensional ambient space. Finally, we design a graph search space based on the calculated distances between candidate manifolds and use Bayesian optimization to search for the optimal latent geometry in a query-efficient manner. This is a general method which can be applied to search for the optimal latent geometry for a variety of models and downstream tasks. Extensive experiments on synthetic and real-world datasets confirm the efficacy of our method in identifying the optimal latent geometry for multiple machine learning problems.

Self-supervised knowledge-graph completion (KGC) relies on estimating a scoring model over (entity, relation, entity)-tuples, for example, by embedding an initial knowledge graph. Prediction quality can be improved by calibrating the scoring model, typically by adjusting the prediction thresholds using manually annotated examples. In this paper, we attempt for the first time cold-start calibration for KGC, where no annotated examples exist initially for calibration, and only a limited number of tuples can be selected for annotation. Our new method ACTC finds good per-relation thresholds efficiently based on a limited set of annotated tuples. Additionally to a few annotated tuples, ACTC also leverages unlabeled tuples by estimating their correctness with Logistic Regression or Gaussian Process classifiers. We also experiment with different methods for selecting candidate tuples for annotation: density-based and random selection. Experiments with five scoring models and an oracle annotator show an improvement of 7% points when using ACTC in the challenging setting with an annotation budget of only 10 tuples, and an average improvement of 4% points over different budgets.

The introduction of the generative adversarial imitation learning (GAIL) algorithm has spurred the development of scalable imitation learning approaches using deep neural networks. Many of the algorithms that followed used a similar procedure, combining on-policy actor-critic algorithms with inverse reinforcement learning. More recently there have been an even larger breadth of approaches, most of which use off-policy algorithms. However, with the breadth of algorithms, everything from datasets to base reinforcement learning algorithms to evaluation settings can vary, making it difficult to fairly compare them. In this work we re-implement 6 different IL algorithms, updating 3 of them to be off-policy, base them on a common off-policy algorithm (SAC), and evaluate them on a widely-used expert trajectory dataset (D4RL) for the most common benchmark (MuJoCo). After giving all algorithms the same hyperparameter optimisation budget, we compare their results for a range of expert trajectories. In summary, GAIL, with all of its improvements, consistently performs well across a range of sample sizes, AdRIL is a simple contender that performs well with one important hyperparameter to tune, and behavioural cloning remains a strong baseline when data is more plentiful.

We present a novel framework for learning system design based on neural feature extractors by exploiting geometric structures in feature spaces. First, we introduce the feature geometry, which unifies statistical dependence and features in the same functional space with geometric structures. By applying the feature geometry, we formulate each learning problem as solving the optimal feature approximation of the dependence component specified by the learning setting. We propose a nesting technique for designing learning algorithms to learn the optimal features from data samples, which can be applied to off-the-shelf network architectures and optimizers. To demonstrate the application of the nesting technique, we further discuss multivariate learning problems, including conditioned inference and multimodal learning, where we present the optimal features and reveal their connections to classical approaches.

We study the problem of Out-of-Distribution (OOD) detection, that is, detecting whether a learning algorithm's output can be trusted at inference time. While a number of tests for OOD detection have been proposed in prior work, a formal framework for studying this problem is lacking. We propose a definition for the notion of OOD that includes both the input distribution and the learning algorithm, which provides insights for the construction of powerful tests for OOD detection. We propose a multiple hypothesis testing inspired procedure to systematically combine any number of different statistics from the learning algorithm using conformal p-values. We further provide strong guarantees on the probability of incorrectly classifying an in-distribution sample as OOD. In our experiments, we find that threshold-based tests proposed in prior work perform well in specific settings, but not uniformly well across different types of OOD instances. In contrast, our proposed method that combines multiple statistics performs uniformly well across different datasets and neural networks.

With the increasing penetration of machine learning applications in critical decision-making areas, calls for algorithmic fairness are more prominent. Although there have been various modalities to improve algorithmic fairness through learning with fairness constraints, their performance does not generalize well in the test set. A performance-promising fair algorithm with better generalizability is needed. This paper proposes a novel adaptive reweighing method to eliminate the impact of the distribution shifts between training and test data on model generalizability. Most previous reweighing methods propose to assign a unified weight for each (sub)group. Rather, our method granularly models the distance from the sample predictions to the decision boundary. Our adaptive reweighing method prioritizes samples closer to the decision boundary and assigns a higher weight to improve the generalizability of fair classifiers. Extensive experiments are performed to validate the generalizability of our adaptive priority reweighing method for accuracy and fairness measures (i.e., equal opportunity, equalized odds, and demographic parity) in tabular benchmarks. We also highlight the performance of our method in improving the fairness of language and vision models. The code is available at //github.com/che2198/APW.

Recent contrastive representation learning methods rely on estimating mutual information (MI) between multiple views of an underlying context. E.g., we can derive multiple views of a given image by applying data augmentation, or we can split a sequence into views comprising the past and future of some step in the sequence. Contrastive lower bounds on MI are easy to optimize, but have a strong underestimation bias when estimating large amounts of MI. We propose decomposing the full MI estimation problem into a sum of smaller estimation problems by splitting one of the views into progressively more informed subviews and by applying the chain rule on MI between the decomposed views. This expression contains a sum of unconditional and conditional MI terms, each measuring modest chunks of the total MI, which facilitates approximation via contrastive bounds. To maximize the sum, we formulate a contrastive lower bound on the conditional MI which can be approximated efficiently. We refer to our general approach as Decomposed Estimation of Mutual Information (DEMI). We show that DEMI can capture a larger amount of MI than standard non-decomposed contrastive bounds in a synthetic setting, and learns better representations in a vision domain and for dialogue generation.

There recently has been a surge of interest in developing a new class of deep learning (DL) architectures that integrate an explicit time dimension as a fundamental building block of learning and representation mechanisms. In turn, many recent results show that topological descriptors of the observed data, encoding information on the shape of the dataset in a topological space at different scales, that is, persistent homology of the data, may contain important complementary information, improving both performance and robustness of DL. As convergence of these two emerging ideas, we propose to enhance DL architectures with the most salient time-conditioned topological information of the data and introduce the concept of zigzag persistence into time-aware graph convolutional networks (GCNs). Zigzag persistence provides a systematic and mathematically rigorous framework to track the most important topological features of the observed data that tend to manifest themselves over time. To integrate the extracted time-conditioned topological descriptors into DL, we develop a new topological summary, zigzag persistence image, and derive its theoretical stability guarantees. We validate the new GCNs with a time-aware zigzag topological layer (Z-GCNETs), in application to traffic forecasting and Ethereum blockchain price prediction. Our results indicate that Z-GCNET outperforms 13 state-of-the-art methods on 4 time series datasets.

This paper surveys the machine learning literature and presents machine learning as optimization models. Such models can benefit from the advancement of numerical optimization techniques which have already played a distinctive role in several machine learning settings. Particularly, mathematical optimization models are presented for commonly used machine learning approaches for regression, classification, clustering, and deep neural networks as well new emerging applications in machine teaching and empirical model learning. The strengths and the shortcomings of these models are discussed and potential research directions are highlighted.

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.