We establish a general Bernstein--von Mises theorem for approximately linear semiparametric functionals of fractional posterior distributions based on nonparametric priors. This is illustrated in a number of nonparametric settings and for different classes of prior distributions, including Gaussian process priors. We show that fractional posterior credible sets can provide reliable semiparametric uncertainty quantification, but have inflated size. To remedy this, we further propose a \textit{shifted-and-rescaled} fractional posterior set that is an efficient confidence set having optimal size under regularity conditions. As part of our proofs, we also refine existing contraction rate results for fractional posteriors by sharpening the dependence of the rate on the fractional exponent.

We present in this paper a way to transform a constrained statistical inference problem into an unconstrained one in order to be able to use modern computational methods, such as those based on automatic differentiation, GPU computing, stochastic gradients with mini-batch. Unlike the parametrizations classically used in Machine Learning, the parametrizations introduced here are all bijective and are even diffeomorphisms, thus allowing to keep the important properties from a statistical inference point of view, first of all identifiability. This cookbook presents a set of recipes to use to transform a constrained problem into a unconstrained one. For an easy use of parametrizations, this paper is at the same time a cookbook, and a Python package allowing the use of parametrizations with numpy, but also JAX and PyTorch, as well as a high level and expressive interface allowing to easily describe a parametrization to transform a difficult problem of statistical inference into an easier problem addressable with modern optimization tools.

The present work develops ANAKIN: an Artificial iNtelligence bAsed model for (radiation induced) cell KIlliNg prediction. ANAKIN is trained and tested over 513 cell survival experiments with different types of radiation contained in the publicly available PIDE database. We show how ANAKIN accurately predicts several relevant biological endpoints over a wide broad range on ions beams and for a high number of cell--lines. We compare the prediction of ANAKIN to the only two radiobiological model for RBE prediction used in clinics, that is the Microdosimetric Kinetic Model (MKM) and the Local Effect Model (LEM version III), showing how ANAKIN has higher accuracy over the all considered biological endpoints. At last, via modern techniques of Explainable Artificial Intelligence (XAI), we show how ANAKIN predictions can be understood and explained, highlighting how ANAKIN is in fact able to reproduce relevant well-known biological patterns, such as the overkilling effect.

Patients admitted to hospital constitute a heterogeneous population with different levels of illness severity, morbidities, response to treatments and outcomes [9]. Therefore, predicting the right treatment is challenging even when patients are initially diagnosed with the same conditions. For diagnosis and determining treatment options, physicians rely on factors including the patient's medical history [6], their own clinical experience and their professional intuition [9]. Advances in computing technologies and the introduction of electrical health records (EHR) mean that more information is available to physicians than ever before. However, hospitals are still in the process of transitioning from paper records to EHR, which leads to challenges when analyzing the data and inferring high-level information [6]. As intensive care units (ICUs) are the most data-rich hospital department, machine learning approaches have mostly focused on these environments [27, 9, 3, 19]. Recent progress has also been made for general wards [8, 21, 15, 10]. Outcome prediction and risk scoring are of high clinical importance. Several risk scoring methods have been developed and deployed, e.g.

Stochastic evolution equations describing the dynamics of systems under the influence of both deterministic and stochastic forces are prevalent in all fields of science. Yet, identifying these systems from sparse-in-time observations remains still a challenging endeavour. Existing approaches focus either on the temporal structure of the observations by relying on conditional expectations, discarding thereby information ingrained in the geometry of the system's invariant density; or employ geometric approximations of the invariant density, which are nevertheless restricted to systems with conservative forces. Here we propose a method that reconciles these two paradigms. We introduce a new data-driven path augmentation scheme that takes the local observation geometry into account. By employing non-parametric inference on the augmented paths, we can efficiently identify the deterministic driving forces of the underlying system for systems observed at low sampling rates.

Trajectory Representation Learning (TRL) is a powerful tool for spatial-temporal data analysis and management. TRL aims to convert complicated raw trajectories into low-dimensional representation vectors, which can be applied to various downstream tasks, such as trajectory classification, clustering, and similarity computation. Existing TRL works usually treat trajectories as ordinary sequence data, while some important spatial-temporal characteristics, such as temporal regularities and travel semantics, are not fully exploited. To fill this gap, we propose a novel Self-supervised trajectory representation learning framework with TemporAl Regularities and Travel semantics, namely START. The proposed method consists of two stages. The first stage is a Trajectory Pattern-Enhanced Graph Attention Network (TPE-GAT), which converts the road network features and travel semantics into representation vectors of road segments. The second stage is a Time-Aware Trajectory Encoder (TAT-Enc), which encodes representation vectors of road segments in the same trajectory as a trajectory representation vector, meanwhile incorporating temporal regularities with the trajectory representation. Moreover, we also design two self-supervised tasks, i.e., span-masked trajectory recovery and trajectory contrastive learning, to introduce spatial-temporal characteristics of trajectories into the training process of our START framework. The effectiveness of the proposed method is verified by extensive experiments on two large-scale real-world datasets for three downstream tasks. The experiments also demonstrate that our method can be transferred across different cities to adapt heterogeneous trajectory datasets.

In recent years, generative adversarial networks (GANs) have demonstrated impressive experimental results while there are only a few works that foster statistical learning theory for GANs. In this work, we propose an infinite dimensional theoretical framework for generative adversarial learning. We assume that the probability density functions of the underlying measure are uniformly bounded, $k$-times $\alpha$-H\"{o}lder differentiable ($C^{k,\alpha}$) and uniformly bounded away from zero. Under these assumptions, we show that the Rosenblatt transformation induces an optimal generator, which is realizable in the hypothesis space of $C^{k,\alpha}$-generators. With a consistent definition of the hypothesis space of discriminators, we further show that the Jensen-Shannon divergence between the distribution induced by the generator from the adversarial learning procedure and the data generating distribution converges to zero. Under certain regularity assumptions on the density of the data generating process, we also provide rates of convergence based on chaining and concentration.

With the recent surge in big data analytics for hyper-dimensional data there is a renewed interest in dimensionality reduction techniques for machine learning applications. In order for these methods to improve performance gains and understanding of the underlying data, a proper metric needs to be identified. This step is often overlooked and metrics are typically chosen without consideration of the underlying geometry of the data. In this paper, we present a method for incorporating elastic metrics into the t-distributed Stochastic Neighbor Embedding (t-SNE) and Uniform Manifold Approximation and Projection (UMAP). We apply our method to functional data, which is uniquely characterized by rotations, parameterization, and scale. If these properties are ignored, they can lead to incorrect analysis and poor classification performance. Through our method we demonstrate improved performance on shape identification tasks for three benchmark data sets (MPEG-7, Car data set, and Plane data set of Thankoor), where we achieve 0.77, 0.95, and 1.00 F1 score, respectively.

Predicting drug-target interaction is key for drug discovery. Recent deep learning-based methods show promising performance but two challenges remain: (i) how to explicitly model and learn local interactions between drugs and targets for better prediction and interpretation; (ii) how to generalize prediction performance on novel drug-target pairs from different distribution. In this work, we propose DrugBAN, a deep bilinear attention network (BAN) framework with domain adaptation to explicitly learn pair-wise local interactions between drugs and targets, and adapt on out-of-distribution data. DrugBAN works on drug molecular graphs and target protein sequences to perform prediction, with conditional domain adversarial learning to align learned interaction representations across different distributions for better generalization on novel drug-target pairs. Experiments on three benchmark datasets under both in-domain and cross-domain settings show that DrugBAN achieves the best overall performance against five state-of-the-art baselines. Moreover, visualizing the learned bilinear attention map provides interpretable insights from prediction results.

As they have a vital effect on social decision-making, AI algorithms not only should be accurate and but also should not pose unfairness against certain sensitive groups (e.g., non-white, women). Various specially designed AI algorithms to ensure trained AI models to be fair between sensitive groups have been developed. In this paper, we raise a new issue that between-group fair AI models could treat individuals in a same sensitive group unfairly. We introduce a new concept of fairness so-called within-group fairness which requires that AI models should be fair for those in a same sensitive group as well as those in different sensitive groups. We materialize the concept of within-group fairness by proposing corresponding mathematical definitions and developing learning algorithms to control within-group fairness and between-group fairness simultaneously. Numerical studies show that the proposed learning algorithms improve within-group fairness without sacrificing accuracy as well as between-group fairness.