Meta-Bayesian optimisation (meta-BO) aims to improve the sample efficiency of Bayesian optimisation by leveraging data from related tasks. While previous methods successfully meta-learn either a surrogate model or an acquisition function independently, joint training of both components remains an open challenge. This paper proposes the first end-to-end differentiable meta-BO framework that generalises neural processes to learn acquisition functions via transformer architectures. We enable this end-to-end framework with reinforcement learning (RL) to tackle the lack of labelled acquisition data. Early on, we notice that training transformer-based neural processes from scratch with RL is challenging due to insufficient supervision, especially when rewards are sparse. We formalise this claim with a combinatorial analysis showing that the widely used notion of regret as a reward signal exhibits a logarithmic sparsity pattern in trajectory lengths. To tackle this problem, we augment the RL objective with an auxiliary task that guides part of the architecture to learn a valid probabilistic model as an inductive bias. We demonstrate that our method achieves state-of-the-art regret results against various baselines in experiments on standard hyperparameter optimisation tasks and also outperforms others in the real-world problems of mixed-integer programming tuning, antibody design, and logic synthesis for electronic design automation.

Forward invariance is a long-studied property in control theory that is used to certify that a dynamical system stays within some pre-specified set of states for all time, and also admits robustness guarantees (e.g., the certificate holds under perturbations). We propose a general framework for training and provably certifying robust forward invariance in Neural ODEs. We apply this framework to provide certified safety in robust continuous control. To our knowledge, this is the first instance of training Neural ODE policies with such non-vacuous certified guarantees. In addition, we explore the generality of our framework by using it to certify adversarial robustness for image classification.

Molecular design based on generative models, such as variational autoencoders (VAEs), has become increasingly popular in recent years due to its efficiency for exploring high-dimensional molecular space to identify molecules with desired properties. While the efficacy of the initial model strongly depends on the training data, the sampling efficiency of the model for suggesting novel molecules with enhanced properties can be further enhanced via latent space optimization. In this paper, we propose a multi-objective latent space optimization (LSO) method that can significantly enhance the performance of generative molecular design (GMD). The proposed method adopts an iterative weighted retraining approach, where the respective weights of the molecules in the training data are determined by their Pareto efficiency. We demonstrate that our multi-objective GMD LSO method can significantly improve the performance of GMD for jointly optimizing multiple molecular properties.

A graph embedding is an emerging approach that can represent a graph structure with a fixed-length low-dimensional vector. node2vec is a well-known algorithm to obtain such a graph embedding by sampling neighboring nodes on a given graph with a random walk technique. However, the original node2vec algorithm typically relies on a batch training of graph structures; thus, it is not suited for applications in which the graph structure changes after the deployment. In this paper, we focus on node2vec applications for IoT (Internet of Things) environments. To handle the changes of graph structures after the IoT devices have been deployed in edge environments, in this paper we propose to combine an online sequential training algorithm with node2vec. The proposed sequentially-trainable model is implemented on a resource-limited FPGA (Field-Programmable Gate Array) device to demonstrate the benefits of our approach. The proposed FPGA implementation achieves up to 205.25 times speedup compared to the original model on CPU. Evaluation results using dynamic graphs show that although the original model decreases the accuracy, the proposed sequential model can obtain better graph embedding that can increase the accuracy even when the graph structure is changed.

Group equivariance ensures consistent responses to group transformations of the input, leading to more robust models and enhanced generalization capabilities. However, this property can lead to overly constrained models if the symmetries considered in the group differ from those observed in data. While common methods address this by determining the appropriate level of symmetry at the dataset level, they are limited to supervised settings and ignore scenarios in which multiple levels of symmetry co-exist in the same dataset. For instance, pictures of cars and planes exhibit different levels of rotation, yet both are included in the CIFAR-10 dataset. In this paper, we propose a method able to detect the level of symmetry of each input without the need for labels. To this end, we derive a sufficient and necessary condition to learn the distribution of symmetries in the data. Using the learned distribution, we generate pseudo-labels that allow us to learn the levels of symmetry of each input in a self-supervised manner. We validate the effectiveness of our approach on synthetic datasets with different per-class levels of symmetries e.g. MNISTMultiple, in which digits are uniformly rotated within a class-dependent interval. We demonstrate that our method can be used for practical applications such as the generation of standardized datasets in which the symmetries are not present, as well as the detection of out-of-distribution symmetries during inference. By doing so, both the generalization and robustness of non-equivariant models can be improved. Our code is publicly available at https://github.com/aurban0/ssl-sym.

Quantum Extreme Learning Machines (QELMs) have emerged as a promising framework for quantum machine learning. Their appeal lies in the rich feature map induced by the dynamics of a quantum substrate - the quantum reservoir - and the efficient post-measurement training via linear regression. Here we study the expressivity of QELMs by decomposing the prediction of QELMs into a Fourier series. We show that the achievable Fourier frequencies are determined by the data encoding scheme, while Fourier coefficients depend on both the reservoir and the measurement. Notably, the expressivity of QELMs is fundamentally limited by the number of Fourier frequencies and the number of observables, while the complexity of the prediction hinges on the reservoir. As a cautionary note on scalability, we identify four sources that can lead to the exponential concentration of the observables as the system size grows (randomness, hardware noise, entanglement, and global measurements) and show how this can turn QELMs into useless input-agnostic oracles. Our analysis elucidates the potential and fundamental limitations of QELMs, and lays the groundwork for systematically exploring quantum reservoir systems for other machine learning tasks.

Although the foundations of ranking are well established, the ranking literature has primarily been focused on simple, unimodal models, e.g. the Mallows and Plackett-Luce models, that define distributions centered around a single total ordering. Explicit mixture models have provided some tools for modelling multimodal ranking data, though learning such models from data is often difficult. In this work, we contribute a contextual repeated selection (CRS) model that leverages recent advances in choice modeling to bring a natural multimodality and richness to the rankings space. We provide rigorous theoretical guarantees for maximum likelihood estimation under the model through structure-dependent tail risk and expected risk bounds. As a by-product, we also furnish the first tight bounds on the expected risk of maximum likelihood estimators for the multinomial logit (MNL) choice model and the Plackett-Luce (PL) ranking model, as well as the first tail risk bound on the PL ranking model. The CRS model significantly outperforms existing methods for modeling real world ranking data in a variety of settings, from racing to rank choice voting.

In this paper we revisit the classical problem of classification, but impose privacy constraints. Under such constraints, the raw data $(X_1,Y_1),\ldots,(X_n,Y_n)$ cannot be directly observed, and all classifiers are functions of the randomised outcome of a suitable local differential privacy mechanism. The statistician is free to choose the form of this privacy mechanism, and here we add Laplace distributed noise to a discretisation of the location of each feature vector $X_i$ and to its label $Y_i$. The classification rule is the privatized version of the well-studied partitioning classification rule. In addition to the standard Lipschitz and margin conditions, a novel characteristic is introduced, by which the exact rate of convergence of the classification error probability is calculated, both for non-private and private data.

Support Vector Machine (SVM) is a powerful tool in binary classification, known to attain excellent misclassification rates. On the other hand, many realworld classification problems, such as those found in medical diagnosis, churn or fraud prediction, involve misclassification costs which may be different in the different classes. However, it may be hard for the user to provide precise values for such misclassification costs, whereas it may be much easier to identify acceptable misclassification rates values. In this paper we propose a novel SVM model in which misclassification costs are considered by incorporating performance constraints in the problem formulation. Specifically, our aim is to seek the hyperplane with maximal margin yielding misclassification rates below given threshold values. Such maximal margin hyperplane is obtained by solving a quadratic convex problem with linear constraints and integer variables. The reported numerical experience shows that our model gives the user control on the misclassification rates in one class (possibly at the expense of an increase in misclassification rates for the other class) and is feasible in terms of running times.

This paper presents non-parametric baseline models for time series forecasting. Unlike classical forecasting models, the proposed approach does not assume any parametric form for the predictive distribution and instead generates predictions by sampling from the empirical distribution according to a tunable strategy. By virtue of this, the model is always able to produce reasonable forecasts (i.e., predictions within the observed data range) without fail unlike classical models that suffer from numerical stability on some data distributions. Moreover, we develop a global version of the proposed method that automatically learns the sampling strategy by exploiting the information across multiple related time series. The empirical evaluation shows that the proposed methods have reasonable and consistent performance across all datasets, proving them to be strong baselines to be considered in one's forecasting toolbox.