Vesicoureteral Reflux (VUR) is a pediatric disorder in which urine flows backwards from the bladder to the upper urinary tract. Its detection is of great importance as it increases the risk of a Urinary Tract Infection, which can then lead to a kidney infection since bacteria may have direct access to the kidneys. Unfortunately the detection of VUR requires a rather painful medical examination, called voiding cysteourethrogram (VCUG), that exposes the child to radiation. In an effort to avoid the exposure to radiation required by VCUG some recent studies examined the use of machine learning techniques for the detection of VUR based on data that can be obtained without exposing the child to radiation. This work takes one step further by proposing an approach that provides lower and upper bounds for the conditional probability of a given child having VUR. The important property of these bounds is that they are guaranteed (up to statistical fluctuations) to contain well-calibrated probabilities with the only requirement that observations are independent and identically distributed (i.i.d.). Therefore they are much more informative and reliable than the plain yes/no answers provided by other techniques.

In modern federated learning, one of the main challenges is to account for inherent heterogeneity and the diverse nature of data distributions for different clients. This problem is often addressed by introducing personalization of the models towards the data distribution of the particular client. However, a personalized model might be unreliable when applied to the data that is not typical for this client. Eventually, it may perform worse for these data than the non-personalized global model trained in a federated way on the data from all the clients. This paper presents a new approach to federated learning that allows selecting a model from global and personalized ones that would perform better for a particular input point. It is achieved through a careful modeling of predictive uncertainties that helps to detect local and global in- and out-of-distribution data and use this information to select the model that is confident in a prediction. The comprehensive experimental evaluation on the popular real-world image datasets shows the superior performance of the model in the presence of out-of-distribution data while performing on par with state-of-the-art personalized federated learning algorithms in the standard scenarios.

Inverse problems aim to determine parameters from observations, a crucial task in engineering and science. Lately, generative models, especially diffusion models, have gained popularity in this area for their ability to produce realistic solutions and their good mathematical properties. Despite their success, an important drawback of diffusion models is their sensitivity to the choice of variance schedule, which controls the dynamics of the diffusion process. Fine-tuning this schedule for specific applications is crucial but time-costly and does not guarantee an optimal result. We propose a novel approach for learning the schedule as part of the training process. Our method supports probabilistic conditioning on data, provides high-quality solutions, and is flexible, proving able to adapt to different applications with minimum overhead. This approach is tested in two unrelated inverse problems: super-resolution microscopy and quantitative phase imaging, yielding comparable or superior results to previous methods and fine-tuned diffusion models. We conclude that fine-tuning the schedule by experimentation should be avoided because it can be learned during training in a stable way that yields better results.

Neuro-Symbolic (NeSy) predictive models hold the promise of improved compliance with given constraints, systematic generalization, and interpretability, as they allow to infer labels that are consistent with some prior knowledge by reasoning over high-level concepts extracted from sub-symbolic inputs. It was recently shown that NeSy predictors are affected by reasoning shortcuts: they can attain high accuracy but by leveraging concepts with unintended semantics, thus coming short of their promised advantages. Yet, a systematic characterization of reasoning shortcuts and of potential mitigation strategies is missing. This work fills this gap by characterizing them as unintended optima of the learning objective and identifying four key conditions behind their occurrence. Based on this, we derive several natural mitigation strategies, and analyze their efficacy both theoretically and empirically. Our analysis shows reasoning shortcuts are difficult to deal with, casting doubts on the trustworthiness and interpretability of existing NeSy solutions.

In practice, it is essential to compare and rank candidate policies offline before real-world deployment for safety and reliability. Prior work seeks to solve this offline policy ranking (OPR) problem through value-based methods, such as Off-policy evaluation (OPE). However, they fail to analyze special cases performance (e.g., worst or best cases), due to the lack of holistic characterization of policies performance. It is even more difficult to estimate precise policy values when the reward is not fully accessible under sparse settings. In this paper, we present Probabilistic Offline Policy Ranking (POPR), a framework to address OPR problems by leveraging expert data to characterize the probability of a candidate policy behaving like experts, and approximating its entire performance posterior distribution to help with ranking. POPR does not rely on value estimation, and the derived performance posterior can be used to distinguish candidates in worst, best, and average-cases. To estimate the posterior, we propose POPR-EABC, an Energy-based Approximate Bayesian Computation (ABC) method conducting likelihood-free inference. POPR-EABC reduces the heuristic nature of ABC by a smooth energy function, and improves the sampling efficiency by a pseudo-likelihood. We empirically demonstrate that POPR-EABC is adequate for evaluating policies in both discrete and continuous action spaces across various experiment environments, and facilitates probabilistic comparisons of candidate policies before deployment.

Biased enhanced sampling methods utilizing collective variables (CVs) are powerful tools for sampling conformational ensembles. Due to high intrinsic dimensions, efficiently generating conformational ensembles for complex systems requires enhanced sampling on high-dimensional free energy surfaces. While methods like temperature-accelerated molecular dynamics (TAMD) can adopt many CVs in a simulation, unbiasing the simulation requires accurate modeling of a high-dimensional CV probability distribution, which is challenging for traditional density estimation techniques. Here we propose an unbiasing method based on the score-based diffusion model, a deep generative learning method that excels in density estimation across complex data landscapes. We test the score-based diffusion unbiasing method on TAMD simulations. The results demonstrate that this unbiasing approach significantly outperforms traditional unbiasing methods, and can generate accurate unbiased conformational ensembles for simulations with a number of CVs higher than usual ranges.

We study a sequential decision making problem between a principal and an agent with incomplete information on both sides. In this model, the principal and the agent interact in a stochastic environment, and each is privy to observations about the state not available to the other. The principal has the power of commitment, both to elicit information from the agent and to provide signals about her own information. The principal and the agent communicate their signals to each other, and select their actions independently based on this communication. Each player receives a payoff based on the state and their joint actions, and the environment moves to a new state. The interaction continues over a finite time horizon, and both players act to optimize their own total payoffs over the horizon. Our model encompasses as special cases stochastic games of incomplete information and POMDPs, as well as sequential Bayesian persuasion and mechanism design problems. We study both computation of optimal policies and learning in our setting. While the general problems are computationally intractable, we study algorithmic solutions under a conditional independence assumption on the underlying state-observation distributions. We present a polynomial-time algorithm to compute the principal's optimal policy up to an additive approximation. Additionally, we show an efficient learning algorithm in the case where the transition probabilities are not known beforehand. The algorithm guarantees sublinear regret for both players.

Re-training a deep learning model each time a single data point receives a new label is impractical due to the inherent complexity of the training process. Consequently, existing active learning (AL) algorithms tend to adopt a batch-based approach where, during each AL iteration, a set of data points is collectively chosen for annotation. However, this strategy frequently leads to redundant sampling, ultimately eroding the efficacy of the labeling procedure. In this paper, we introduce a new AL algorithm that harnesses the power of a Gaussian process surrogate in conjunction with the neural network principal learner. Our proposed model adeptly updates the surrogate learner for every new data instance, enabling it to emulate and capitalize on the continuous learning dynamics of the neural network without necessitating a complete retraining of the principal model for each individual label. Experiments on four benchmark datasets demonstrate that this approach yields significant enhancements, either rivaling or aligning with the performance of state-of-the-art techniques.

Traditional neural networks are simple to train but they typically produce overconfident predictions. In contrast, Bayesian neural networks provide good uncertainty quantification but optimizing them is time consuming due to the large parameter space. This paper proposes to combine the advantages of both approaches by performing Variational Inference in the Final layer Output space (VIFO), because the output space is much smaller than the parameter space. We use neural networks to learn the mean and the variance of the probabilistic output. Like standard, non-Beyesian models, VIFO enjoys simple training and one can use Rademacher complexity to provide risk bounds for the model. On the other hand, using the Bayesian formulation we incorporate collapsed variational inference with VIFO which significantly improves the performance in practice. Experiments show that VIFO and ensembles of VIFO provide a good tradeoff in terms of run time and uncertainty quantification, especially for out of distribution data.

This article considers Bayesian model selection via mean-field (MF) variational approximation. Towards this goal, we study the non-asymptotic properties of MF inference under the Bayesian framework that allows latent variables and model mis-specification. Concretely, we show a Bernstein von-Mises (BvM) theorem for the variational distribution from MF under possible model mis-specification, which implies the distributional convergence of MF variational approximation to a normal distribution centering at the maximal likelihood estimator (within the specified model). Motivated by the BvM theorem, we propose a model selection criterion using the evidence lower bound (ELBO), and demonstrate that the model selected by ELBO tends to asymptotically agree with the one selected by the commonly used Bayesian information criterion (BIC) as sample size tends to infinity. Comparing to BIC, ELBO tends to incur smaller approximation error to the log-marginal likelihood (a.k.a. model evidence) due to a better dimension dependence and full incorporation of the prior information. Moreover, we show the geometric convergence of the coordinate ascent variational inference (CAVI) algorithm under the parametric model framework, which provides a practical guidance on how many iterations one typically needs to run when approximating the ELBO. These findings demonstrate that variational inference is capable of providing a computationally efficient alternative to conventional approaches in tasks beyond obtaining point estimates, which is also empirically demonstrated by our extensive numerical experiments.