Statistical learning theory is the foundation of machine learning, providing theoretical bounds for the risk of models learnt from a (single) training set, assumed to issue from an unknown probability distribution. In actual deployment, however, the data distribution may (and often does) vary, causing domain adaptation/generalization issues. In this paper we lay the foundations for a `credal' theory of learning, using convex sets of probabilities (credal sets) to model the variability in the data-generating distribution. Such credal sets, we argue, may be inferred from a finite sample of training sets. Bounds are derived for the case of finite hypotheses spaces (both assuming realizability or not) as well as infinite model spaces, which directly generalize classical results.
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Kernel methods underpin many of the most successful approaches in data science and statistics, and they allow representing probability measures as elements of a reproducing kernel Hilbert space without loss of information. Recently, the kernel Stein discrepancy (KSD), which combines Stein's method with kernel techniques, gained considerable attention. Through the Stein operator, KSD allows the construction of powerful goodness-of-fit tests where it is sufficient to know the target distribution up to a multiplicative constant. However, the typical U- and V-statistic-based KSD estimators suffer from a quadratic runtime complexity, which hinders their application in large-scale settings. In this work, we propose a Nystr\"om-based KSD acceleration -- with runtime $\mathcal O\!\left(mn+m^3\right)$ for $n$ samples and $m\ll n$ Nystr\"om points -- , show its $\sqrt{n}$-consistency under the null with a classical sub-Gaussian assumption, and demonstrate its applicability for goodness-of-fit testing on a suite of benchmarks.
Generative models based on dynamical transport of measure, such as diffusion models, flow matching models, and stochastic interpolants, learn an ordinary or stochastic differential equation whose trajectories push initial conditions from a known base distribution onto the target. While training is cheap, samples are generated via simulation, which is more expensive than one-step models like GANs. To close this gap, we introduce flow map matching -- an algorithm that learns the two-time flow map of an underlying ordinary differential equation. The approach leads to an efficient few-step generative model whose step count can be chosen a-posteriori to smoothly trade off accuracy for computational expense. Leveraging the stochastic interpolant framework, we introduce losses for both direct training of flow maps and distillation from pre-trained (or otherwise known) velocity fields. Theoretically, we show that our approach unifies many existing few-step generative models, including consistency models, consistency trajectory models, progressive distillation, and neural operator approaches, which can be obtained as particular cases of our formalism. With experiments on CIFAR-10 and ImageNet 32x32, we show that flow map matching leads to high-quality samples with significantly reduced sampling cost compared to diffusion or stochastic interpolant methods.
Classical worst-case optimization theory neither explains the success of optimization in machine learning, nor does it help with step size selection. We establish a connection between Bayesian Optimization (i.e. average case optimization theory) and classical optimization using a 'stochastic Taylor approximation' to rediscover gradient descent. This rediscovery yields a step size schedule we call Random Function Descent (RFD), which, in contrast to classical derivations, is scale invariant. Furthermore, our analysis of RFD step sizes yields a theoretical foundation for common step size heuristics such as gradient clipping and gradual learning rate warmup. We finally propose a statistical procedure for estimating the RFD step size schedule and validate this theory with a case study on the MNIST dataset.
Conformal Prediction (CP) is a popular uncertainty quantification method that provides distribution-free, statistically valid prediction sets, assuming that training and test data are exchangeable. In such a case, CP's prediction sets are guaranteed to cover the (unknown) true test output with a user-specified probability. Nevertheless, this guarantee is violated when the data is subjected to adversarial attacks, which often result in a significant loss of coverage. Recently, several approaches have been put forward to recover CP guarantees in this setting. These approaches leverage variations of randomised smoothing to produce conservative sets which account for the effect of the adversarial perturbations. They are, however, limited in that they only support $\ell^2$-bounded perturbations and classification tasks. This paper introduces VRCP (Verifiably Robust Conformal Prediction), a new framework that leverages recent neural network verification methods to recover coverage guarantees under adversarial attacks. Our VRCP method is the first to support perturbations bounded by arbitrary norms including $\ell^1$, $\ell^2$, and $\ell^\infty$, as well as regression tasks. We evaluate and compare our approach on image classification tasks (CIFAR10, CIFAR100, and TinyImageNet) and regression tasks for deep reinforcement learning environments. In every case, VRCP achieves above nominal coverage and yields significantly more efficient and informative prediction regions than the SotA.
Symmetry detection has been shown to improve various machine learning tasks. In the context of continuous symmetry detection, current state of the art experiments are limited to the detection of affine transformations. Under the manifold assumption, we outline a framework for discovering continuous symmetry in data beyond the affine transformation group. We also provide a similar framework for discovering discrete symmetry. We experimentally compare our method to an existing method known as LieGAN and show that our method is competitive at detecting affine symmetries for large sample sizes and superior than LieGAN for small sample sizes. We also show our method is able to detect continuous symmetries beyond the affine group and is generally more computationally efficient than LieGAN.
The adaptive processing of structured data is a long-standing research topic in machine learning that investigates how to automatically learn a mapping from a structured input to outputs of various nature. Recently, there has been an increasing interest in the adaptive processing of graphs, which led to the development of different neural network-based methodologies. In this thesis, we take a different route and develop a Bayesian Deep Learning framework for graph learning. The dissertation begins with a review of the principles over which most of the methods in the field are built, followed by a study on graph classification reproducibility issues. We then proceed to bridge the basic ideas of deep learning for graphs with the Bayesian world, by building our deep architectures in an incremental fashion. This framework allows us to consider graphs with discrete and continuous edge features, producing unsupervised embeddings rich enough to reach the state of the art on several classification tasks. Our approach is also amenable to a Bayesian nonparametric extension that automatizes the choice of almost all model's hyper-parameters. Two real-world applications demonstrate the efficacy of deep learning for graphs. The first concerns the prediction of information-theoretic quantities for molecular simulations with supervised neural models. After that, we exploit our Bayesian models to solve a malware-classification task while being robust to intra-procedural code obfuscation techniques. We conclude the dissertation with an attempt to blend the best of the neural and Bayesian worlds together. The resulting hybrid model is able to predict multimodal distributions conditioned on input graphs, with the consequent ability to model stochasticity and uncertainty better than most works. Overall, we aim to provide a Bayesian perspective into the articulated research field of deep learning for graphs.
The conjoining of dynamical systems and deep learning has become a topic of great interest. In particular, neural differential equations (NDEs) demonstrate that neural networks and differential equation are two sides of the same coin. Traditional parameterised differential equations are a special case. Many popular neural network architectures, such as residual networks and recurrent networks, are discretisations. NDEs are suitable for tackling generative problems, dynamical systems, and time series (particularly in physics, finance, ...) and are thus of interest to both modern machine learning and traditional mathematical modelling. NDEs offer high-capacity function approximation, strong priors on model space, the ability to handle irregular data, memory efficiency, and a wealth of available theory on both sides. This doctoral thesis provides an in-depth survey of the field. Topics include: neural ordinary differential equations (e.g. for hybrid neural/mechanistic modelling of physical systems); neural controlled differential equations (e.g. for learning functions of irregular time series); and neural stochastic differential equations (e.g. to produce generative models capable of representing complex stochastic dynamics, or sampling from complex high-dimensional distributions). Further topics include: numerical methods for NDEs (e.g. reversible differential equations solvers, backpropagation through differential equations, Brownian reconstruction); symbolic regression for dynamical systems (e.g. via regularised evolution); and deep implicit models (e.g. deep equilibrium models, differentiable optimisation). We anticipate this thesis will be of interest to anyone interested in the marriage of deep learning with dynamical systems, and hope it will provide a useful reference for the current state of the art.
Contrastive learning models have achieved great success in unsupervised visual representation learning, which maximize the similarities between feature representations of different views of the same image, while minimize the similarities between feature representations of views of different images. In text summarization, the output summary is a shorter form of the input document and they have similar meanings. In this paper, we propose a contrastive learning model for supervised abstractive text summarization, where we view a document, its gold summary and its model generated summaries as different views of the same mean representation and maximize the similarities between them during training. We improve over a strong sequence-to-sequence text generation model (i.e., BART) on three different summarization datasets. Human evaluation also shows that our model achieves better faithfulness ratings compared to its counterpart without contrastive objectives.
Data augmentation has been widely used to improve generalizability of machine learning models. However, comparatively little work studies data augmentation for graphs. This is largely due to the complex, non-Euclidean structure of graphs, which limits possible manipulation operations. Augmentation operations commonly used in vision and language have no analogs for graphs. Our work studies graph data augmentation for graph neural networks (GNNs) in the context of improving semi-supervised node-classification. We discuss practical and theoretical motivations, considerations and strategies for graph data augmentation. Our work shows that neural edge predictors can effectively encode class-homophilic structure to promote intra-class edges and demote inter-class edges in given graph structure, and our main contribution introduces the GAug graph data augmentation framework, which leverages these insights to improve performance in GNN-based node classification via edge prediction. Extensive experiments on multiple benchmarks show that augmentation via GAug improves performance across GNN architectures and datasets.
We introduce an approach for deep reinforcement learning (RL) that improves upon the efficiency, generalization capacity, and interpretability of conventional approaches through structured perception and relational reasoning. It uses self-attention to iteratively reason about the relations between entities in a scene and to guide a model-free policy. Our results show that in a novel navigation and planning task called Box-World, our agent finds interpretable solutions that improve upon baselines in terms of sample complexity, ability to generalize to more complex scenes than experienced during training, and overall performance. In the StarCraft II Learning Environment, our agent achieves state-of-the-art performance on six mini-games -- surpassing human grandmaster performance on four. By considering architectural inductive biases, our work opens new directions for overcoming important, but stubborn, challenges in deep RL.
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