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Normalizing flows are inevitable neural networks with tractable change-of-volume terms, which allow optimization of their parameters to be efficiently performed via maximum likelihood. However, data of interest are typically assumed to live in some (often unknown) low-dimensional manifold embedded in a high-dimensional ambient space. The result is a modelling mismatch since -- by construction -- the invertibility requirement implies high-dimensional support of the learned distribution. Injective flows, mappings from low- to high-dimensional spaces, aim to fix this discrepancy by learning distributions on manifolds, but the resulting volume-change term becomes more challenging to evaluate. Current approaches either avoid computing this term entirely using various heuristics, or assume the manifold is known beforehand and therefore are not widely applicable. Instead, we propose two methods to tractably calculate the gradient of this term with respect to the parameters of the model, relying on careful use of automatic differentiation and techniques from numerical linear algebra. Both approaches perform end-to-end nonlinear manifold learning and density estimation for data projected onto this manifold. We study the trade-offs between our proposed methods, empirically verify that we outperform approaches ignoring the volume-change term by more accurately learning manifolds and the corresponding distributions on them, and show promising results on out-of-distribution detection. Our code is available at //github.com/layer6ai-labs/rectangular-flows.

There is an intimate connection between numerical upscaling of multiscale PDEs and scattered data approximation of heterogeneous functions: the coarse variables selected for deriving an upscaled equation (in the former) correspond to the sampled information used for approximation (in the latter). As such, both problems can be thought of as recovering a target function based on some coarse data that are either artificially chosen by an upscaling algorithm, or determined by some physical measurement process. The purpose of this paper is then to study that, under such a setup and for a specific elliptic problem, how the lengthscale of the coarse data, which we refer to as the subsampled lengthscale, influences the accuracy of recovery, given limited computational budgets. Our analysis and experiments identify that, reducing the subsampling lengthscale may improve the accuracy, implying a guiding criterion for coarse-graining or data acquisition in this computationally constrained scenario, especially leading to direct insights for the implementation of the Gamblets method in the numerical homogenization literature. Moreover, reducing the lengthscale to zero may lead to a blow-up of approximation error if the target function does not have enough regularity, suggesting the need for a stronger prior assumption on the target function to be approximated. We introduce a singular weight function to deal with it, both theoretically and numerically. This work sheds light on the interplay of the lengthscale of coarse data, the computational costs, the regularity of the target function, and the accuracy of approximations and numerical simulations.

Learning to act from observational data without active environmental interaction is a well-known challenge in Reinforcement Learning (RL). Recent approaches involve constraints on the learned policy or conservative updates, preventing strong deviations from the state-action distribution of the dataset. Although these methods are evaluated using non-linear function approximation, theoretical justifications are mostly limited to the tabular or linear cases. Given the impressive results of deep reinforcement learning, we argue for a need to more clearly understand the challenges in this setting. In the vein of Held & Hein's classic 1963 experiment, we propose the "tandem learning" experimental paradigm which facilitates our empirical analysis of the difficulties in offline reinforcement learning. We identify function approximation in conjunction with fixed data distributions as the strongest factors, thereby extending but also challenging hypotheses stated in past work. Our results provide relevant insights for offline deep reinforcement learning, while also shedding new light on phenomena observed in the online case of learning control.

Learning a graph topology to reveal the underlying relationship between data entities plays an important role in various machine learning and data analysis tasks. Under the assumption that structured data vary smoothly over a graph, the problem can be formulated as a regularised convex optimisation over a positive semidefinite cone and solved by iterative algorithms. Classic methods require an explicit convex function to reflect generic topological priors, e.g. the $\ell_1$ penalty for enforcing sparsity, which limits the flexibility and expressiveness in learning rich topological structures. We propose to learn a mapping from node data to the graph structure based on the idea of learning to optimise (L2O). Specifically, our model first unrolls an iterative primal-dual splitting algorithm into a neural network. The key structural proximal projection is replaced with a variational autoencoder that refines the estimated graph with enhanced topological properties. The model is trained in an end-to-end fashion with pairs of node data and graph samples. Experiments on both synthetic and real-world data demonstrate that our model is more efficient than classic iterative algorithms in learning a graph with specific topological properties.

Deep learning has made revolutionary advances to diverse applications in the presence of large-scale labeled datasets. However, it is prohibitively time-costly and labor-expensive to collect sufficient labeled data in most realistic scenarios. To mitigate the requirement for labeled data, semi-supervised learning (SSL) focuses on simultaneously exploring both labeled and unlabeled data, while transfer learning (TL) popularizes a favorable practice of fine-tuning a pre-trained model to the target data. A dilemma is thus encountered: Without a decent pre-trained model to provide an implicit regularization, SSL through self-training from scratch will be easily misled by inaccurate pseudo-labels, especially in large-sized label space; Without exploring the intrinsic structure of unlabeled data, TL through fine-tuning from limited labeled data is at risk of under-transfer caused by model shift. To escape from this dilemma, we present Self-Tuning, a novel approach to enable data-efficient deep learning by unifying the exploration of labeled and unlabeled data and the transfer of a pre-trained model. Further, to address the challenge of confirmation bias in self-training, a Pseudo Group Contrast (PGC) mechanism is devised to mitigate the reliance on pseudo-labels and boost the tolerance to false-labels. Self-Tuning outperforms its SSL and TL counterparts on five tasks by sharp margins, e.g. it doubles the accuracy of fine-tuning on Cars with 15% labels.

Training machine learning models in a meaningful order, from the easy samples to the hard ones, using curriculum learning can provide performance improvements over the standard training approach based on random data shuffling, without any additional computational costs. Curriculum learning strategies have been successfully employed in all areas of machine learning, in a wide range of tasks. However, the necessity of finding a way to rank the samples from easy to hard, as well as the right pacing function for introducing more difficult data can limit the usage of the curriculum approaches. In this survey, we show how these limits have been tackled in the literature, and we present different curriculum learning instantiations for various tasks in machine learning. We construct a multi-perspective taxonomy of curriculum learning approaches by hand, considering various classification criteria. We further build a hierarchical tree of curriculum learning methods using an agglomerative clustering algorithm, linking the discovered clusters with our taxonomy. At the end, we provide some interesting directions for future work.

Over the past few years, we have seen fundamental breakthroughs in core problems in machine learning, largely driven by advances in deep neural networks. At the same time, the amount of data collected in a wide array of scientific domains is dramatically increasing in both size and complexity. Taken together, this suggests many exciting opportunities for deep learning applications in scientific settings. But a significant challenge to this is simply knowing where to start. The sheer breadth and diversity of different deep learning techniques makes it difficult to determine what scientific problems might be most amenable to these methods, or which specific combination of methods might offer the most promising first approach. In this survey, we focus on addressing this central issue, providing an overview of many widely used deep learning models, spanning visual, sequential and graph structured data, associated tasks and different training methods, along with techniques to use deep learning with less data and better interpret these complex models --- two central considerations for many scientific use cases. We also include overviews of the full design process, implementation tips, and links to a plethora of tutorials, research summaries and open-sourced deep learning pipelines and pretrained models, developed by the community. We hope that this survey will help accelerate the use of deep learning across different scientific domains.

Meta learning is a promising solution to few-shot learning problems. However, existing meta learning methods are restricted to the scenarios where training and application tasks share the same out-put structure. To obtain a meta model applicable to the tasks with new structures, it is required to collect new training data and repeat the time-consuming meta training procedure. This makes them inefficient or even inapplicable in learning to solve heterogeneous few-shot learning tasks. We thus develop a novel and principled HierarchicalMeta Learning (HML) method. Different from existing methods that only focus on optimizing the adaptability of a meta model to similar tasks, HML also explicitly optimizes its generalizability across heterogeneous tasks. To this end, HML first factorizes a set of similar training tasks into heterogeneous ones and trains the meta model over them at two levels to maximize adaptation and generalization performance respectively. The resultant model can then directly generalize to new tasks. Extensive experiments on few-shot classification and regression problems clearly demonstrate the superiority of HML over fine-tuning and state-of-the-art meta learning approaches in terms of generalization across heterogeneous tasks.

Recently, label consistent k-svd(LC-KSVD) algorithm has been successfully applied in image classification. The objective function of LC-KSVD is consisted of reconstruction error, classification error and discriminative sparse codes error with l0-norm sparse regularization term. The l0-norm, however, leads to NP-hard issue. Despite some methods such as orthogonal matching pursuit can help solve this problem to some extent, it is quite difficult to find the optimum sparse solution. To overcome this limitation, we propose a label embedded dictionary learning(LEDL) method to utilise the $\ell_1$-norm as the sparse regularization term so that we can avoid the hard-to-optimize problem by solving the convex optimization problem. Alternating direction method of multipliers and blockwise coordinate descent algorithm are then used to optimize the corresponding objective function. Extensive experimental results on six benchmark datasets illustrate that the proposed algorithm has achieved superior performance compared to some conventional classification algorithms.

Network embedding has attracted considerable research attention recently. However, the existing methods are incapable of handling billion-scale networks, because they are computationally expensive and, at the same time, difficult to be accelerated by distributed computing schemes. To address these problems, we propose RandNE, a novel and simple billion-scale network embedding method. Specifically, we propose a Gaussian random projection approach to map the network into a low-dimensional embedding space while preserving the high-order proximities between nodes. To reduce the time complexity, we design an iterative projection procedure to avoid the explicit calculation of the high-order proximities. Theoretical analysis shows that our method is extremely efficient, and friendly to distributed computing schemes without any communication cost in the calculation. We demonstrate the efficacy of RandNE over state-of-the-art methods in network reconstruction and link prediction tasks on multiple datasets with different scales, ranging from thousands to billions of nodes and edges.