The #52weeksofdatascience newsletter covers everything from Linear Regression to Neural Networks and beyond. So, if you like Data Science and Machine Learning, don't forget to subscribe! Main Idea: Bayesian Belief Network represents a set of variables and their conditional dependencies via a Directed Acyclic Graph (DAG) like the one displayed below. DAG allows us to determine the structure and relationship between different variables explicitly. Everyday use cases: BBN has many use cases, from helping to diagnose diseases to real-time predictions of a race outcome or advising marketing decisions.

We introduce HyperMorph, a framework that facilitates efficient hyperparameter tuning in learning-based deformable image registration. Classical registration algorithms perform an iterative pair-wise optimization to compute a deformation field that aligns two images. Recent learning-based approaches leverage large image datasets to learn a function that rapidly estimates a deformation for a given image pair. In both strategies, the accuracy of the resulting spatial correspondences is strongly influenced by the choice of certain hyperparameter values. However, an effective hyperparameter search consumes substantial time and human effort as it often involves training multiple models for different fixed hyperparameter values and may lead to suboptimal registration. We propose an amortized hyperparameter learning strategy to alleviate this burden by learning the impact of hyperparameters on deformation fields. We design a meta network, or hypernetwork, that predicts the parameters of a registration network for input hyperparameters, thereby comprising a single model that generates the optimal deformation field corresponding to given hyperparameter values. This strategy enables fast, high-resolution hyperparameter search at test-time, reducing the inefficiency of traditional approaches while increasing flexibility. We also demonstrate additional benefits of HyperMorph, including enhanced robustness to model initialization and the ability to rapidly identify optimal hyperparameter values specific to a dataset, image contrast, task, or even anatomical region, all without the need to retrain models. We make our code publicly available at http://hypermorph.voxelmorph.net.

In Bayesian regression, we often use a Gaussian observation model, where we control the level of aleatoric uncertainty with a noise variance parameter. By contrast, for Bayesian classification we use a categorical distribution with no mechanism to represent our beliefs about aleatoric uncertainty. Our work shows that explicitly accounting for aleatoric uncertainty significantly improves the performance of Bayesian neural networks. We note that many standard benchmarks, such as CIFAR, have essentially no aleatoric uncertainty. Moreover, we show data augmentation in approximate inference has the effect of softening the likelihood, leading to underconfidence and profoundly misrepresenting our honest beliefs about aleatoric uncertainty. Accordingly, we find that a cold posterior, tempered by a power greater than one, often more honestly reflects our beliefs about aleatoric uncertainty than no tempering -- providing an explicit link between data augmentation and cold posteriors. We show that we can match or exceed the performance of posterior tempering by using a Dirichlet observation model, where we explicitly control the level of aleatoric uncertainty, without any need for tempering.

Home absence detection is an emerging field on smart home installations. Identifying whether or not the residents of the house are present, is important in numerous scenarios. Possible scenarios include but are not limited to: elderly people living alone, people suffering from dementia, home quarantine. The majority of published papers focus on either pressure / door sensors or cameras in order to detect outing events. Although the aforementioned approaches provide solid results, they are intrusive and require modifications for sensor placement. In our work, appliance electrical use is investigated as a means for detecting the presence or absence of residents. The energy use is the result of power disaggregation, a non intrusive / non invasive sensing method. Since a dataset providing energy data and ground truth for home absence is not available, artificial outing events were introduced on the UK-DALE dataset, a well known dataset for Non Intrusive Load Monitoring (NILM). Several machine learning algorithms were evaluated using the generated dataset. Benchmark results have shown that home absence detection using appliance power consumption is feasible.

Optimization strategies driven by machine learning, such as Bayesian optimization, are being explored across experimental sciences as an efficient alternative to traditional design of experiment. When combined with automated laboratory hardware and high-performance computing, these strategies enable next-generation platforms for autonomous experimentation. However, the practical application of these approaches is hampered by a lack of flexible software and algorithms tailored to the unique requirements of chemical research. One such aspect is the pervasive presence of constraints in the experimental conditions when optimizing chemical processes or protocols, and in the chemical space that is accessible when designing functional molecules or materials. Although many of these constraints are known a priori, they can be interdependent, non-linear, and result in non-compact optimization domains. In this work, we extend our experiment planning algorithms Phoenics and Gryffin such that they can handle arbitrary known constraints via an intuitive and flexible interface. We benchmark these extended algorithms on continuous and discrete test functions with a diverse set of constraints, demonstrating their flexibility and robustness. In addition, we illustrate their practical utility in two simulated chemical research scenarios: the optimization of the synthesis of o-xylenyl Buckminsterfullerene adducts under constrained flow conditions, and the design of redox active molecules for flow batteries under synthetic accessibility constraints. The tools developed constitute a simple, yet versatile strategy to enable model-based optimization with known experimental constraints, contributing to its applicability as a core component of autonomous platforms for scientific discovery.

This paper concerns differentially private Bayesian estimation of the parameters of a population distribution, when a statistic of a sample from that population is shared in noise to provide differential privacy. This work mainly addresses two problems: (1) What statistic of the sample should be shared privately? For the first question, i.e., the one about statistic selection, we promote using the Fisher information. We find out that, the statistic that is most informative in a non-privacy setting may not be the optimal choice under the privacy restrictions. We provide several examples to support that point. We consider several types of data sharing settings and propose several Monte Carlo-based numerical estimation methods for calculating the Fisher information for those settings. The second question concerns inference: (2) Based on the shared statistics, how could we perform effective Bayesian inference? We propose several Markov chain Monte Carlo (MCMC) algorithms for sampling from the posterior distribution of the parameter given the noisy statistic. The proposed MCMC algorithms can be preferred over one another depending on the problem. For example, when the shared statistics is additive and added Gaussian noise, a simple Metropolis-Hasting algorithm that utilizes the central limit theorem is a decent choice. We propose more advanced MCMC algorithms for several other cases of practical relevance. Our numerical examples involve comparing several candidate statistics to be shared privately. For each statistic, we perform Bayesian estimation based on the posterior distribution conditional on the privatized version of that statistic. We demonstrate that, the relative performance of a statistic, in terms of the mean squared error of the Bayesian estimator based on the corresponding privatized statistic, is adequately predicted by the Fisher information of the privatized statistic.

We propose a multi-tone decomposition algorithm that can find the frequencies, amplitudes and phases of the fundamental sinusoids in a noisy observation sequence. Under independent identically distributed Gaussian noise, our method utilizes a maximum likelihood approach to estimate the relevant tone parameters from the contaminated observations. When estimating $M$ number of sinusoidal sources, our algorithm successively estimates their frequencies and jointly optimizes their amplitudes and phases. Our method can also be implemented as a blind source separator in the absence of the information about $M$. The computational complexity of our algorithm is near-linear, i.e., $\tilde{O}(N)$.

Many existing conditional score-based data generation methods utilize Bayes' theorem to decompose the gradients of a log posterior density into a mixture of scores. These methods facilitate the training procedure of conditional score models, as a mixture of scores can be separately estimated using a score model and a classifier. However, our analysis indicates that the training objectives for the classifier in these methods may lead to a serious score mismatch issue, which corresponds to the situation that the estimated scores deviate from the true ones. Such an issue causes the samples to be misled by the deviated scores during the diffusion process, resulting in a degraded sampling quality. To resolve it, we formulate a novel training objective, called Denoising Likelihood Score Matching (DLSM) loss, for the classifier to match the gradients of the true log likelihood density. Our experimental evidence shows that the proposed method outperforms the previous methods on both Cifar-10 and Cifar-100 benchmarks noticeably in terms of several key evaluation metrics. We thus conclude that, by adopting DLSM, the conditional scores can be accurately modeled, and the effect of the score mismatch issue is alleviated. Score-based generative models are probabilistic generative models that estimate score functions, i.e., the gradients of the log density for some given data distributions.

Deep Learning (DL) has shown great promise in the unsupervised task of clustering. That said, while in classical (i.e., non-deep) clustering the benefits of the nonparametric approach are well known, most deep-clustering methods are parametric: namely, they require a predefined and fixed number of clusters, denoted by K. When K is unknown, however, using model-selection criteria to choose its optimal value might become computationally expensive, especially in DL as the training process would have to be repeated numerous times. In this work, we bridge this gap by introducing an effective deep-clustering method that does not require knowing the value of K as it infers it during the learning. Using a split/merge framework, a dynamic architecture that adapts to the changing K, and a novel loss, our proposed method outperforms existing nonparametric methods (both classical and deep ones). While the very few existing deep nonparametric methods lack scalability, we demonstrate ours by being the first to report the performance of such a method on ImageNet. We also demonstrate the importance of inferring K by showing how methods that fix it deteriorate in performance when their assumed K value gets further from the ground-truth one, especially on imbalanced datasets. Our code is available at https://github.com/BGU-CS-VIL/DeepDPM.

DeepMind Believes These are the Key Pillars of Robust Machine Learning Systems. Specification Testing, Robust Training and Formal Verification are three elements that the AI powerhouse believe hold the essence of robust….