Motivated by theoretical advancements in dimensionality reduction techniques we use a recent model, called Block Markov Chains, to conduct a practical study of clustering in real-world sequential data. Clustering algorithms for Block Markov Chains possess theoretical optimality guarantees and can be deployed in sparse data regimes. Despite these favorable theoretical properties, a thorough evaluation of these algorithms in realistic settings has been lacking. We address this issue and investigate the suitability of these clustering algorithms in exploratory data analysis of real-world sequential data. In particular, our sequential data is derived from human DNA, written text, animal movement data and financial markets. In order to evaluate the determined clusters, and the associated Block Markov Chain model, we further develop a set of evaluation tools. These tools include benchmarking, spectral noise analysis and statistical model selection tools. An efficient implementation of the clustering algorithm and the new evaluation tools is made available together with this paper. Practical challenges associated to real-world data are encountered and discussed. It is ultimately found that the Block Markov Chain model assumption, together with the tools developed here, can indeed produce meaningful insights in exploratory data analyses despite the complexity and sparsity of real-world data.

Detecting anomalies at the time of happening is vital in environments like buildings and homes to identify potential cyber-attacks. This paper discussed the various mechanisms to detect anomalies as soon as they occur. We shed light on crucial considerations when building machine learning models. We constructed and gathered data from multiple self-build (DIY) IoT devices with different in-situ sensors and found effective ways to find the point, contextual and combine anomalies. We also discussed several challenges and potential solutions when dealing with sensing devices that produce data at different sampling rates and how we need to pre-process them in machine learning models. This paper also looks at the pros and cons of extracting sub-datasets based on environmental conditions.

Gaussian processes (GPs) produce good probabilistic models of functions, but most GP kernels require $O((n+m)n^2)$ time, where $n$ is the number of data points and $m$ the number of predictive locations. We present a new kernel that allows for Gaussian process regression in $O((n+m)\log(n+m))$ time. Our "binary tree" kernel places all data points on the leaves of a binary tree, with the kernel depending only on the depth of the deepest common ancestor. We can store the resulting kernel matrix in $O(n)$ space in $O(n \log n)$ time, as a sum of sparse rank-one matrices, and approximately invert the kernel matrix in $O(n)$ time. Sparse GP methods also offer linear run time, but they predict less well than higher dimensional kernels. On a classic suite of regression tasks, we compare our kernel against Mat\'ern, sparse, and sparse variational kernels. The binary tree GP assigns the highest likelihood to the test data on a plurality of datasets, usually achieves lower mean squared error than the sparse methods, and often ties or beats the Mat\'ern GP. On large datasets, the binary tree GP is fastest, and much faster than a Mat\'ern GP.

We develop a regression based primal-dual martingale approach for solving finite time horizon MDPs with general state and action space. As a result, our method allows for the construction of tight upper and lower biased approximations of the value functions, and, provides tight approximations to the optimal policy. In particular, we prove tight error bounds for the estimated duality gap featuring polynomial dependence on the time horizon, and sublinear dependence on the cardinality/dimension of the possibly infinite state and action space. From a computational point of view the proposed method is efficient since, in contrast to usual duality-based methods for optimal control problems in the literature, the Monte Carlo procedures here involved do not require nested simulations.

Surrogate safety measures can provide fast and pro-active safety analysis and give insights on the pre-crash process and crash failure mechanism by studying near misses. However, validating surrogate safety measures by connecting them to crashes is still an open question. This paper proposed a method to connect surrogate safety measures to crash probability using probabilistic time series prediction. The method used sequences of speed, acceleration and time-to-collision to estimate the probability density functions of those variables with transformer masked autoregressive flow (transformer-MAF). The autoregressive structure mimicked the causal relationship between condition, action and crash outcome and the probability density functions are used to calculate the conditional action probability, crash probability and conditional crash probability. The predicted sequence is accurate and the estimated probability is reasonable under both traffic conflict context and normal interaction context and the conditional crash probability shows the effectiveness of evasive action to avoid crashes in a counterfactual experiment.

$k$-subset sampling is ubiquitous in machine learning, enabling regularization and interpretability through sparsity. The challenge lies in rendering $k$-subset sampling amenable to end-to-end learning. This has typically involved relaxing the reparameterized samples to allow for backpropagation, with the risk of introducing high bias and high variance. In this work, we fall back to discrete $k$-subset sampling on the forward pass. This is coupled with using the gradient with respect to the exact marginals, computed efficiently, as a proxy for the true gradient. We show that our gradient estimator, SIMPLE, exhibits lower bias and variance compared to state-of-the-art estimators, including the straight-through Gumbel estimator when $k = 1$. Empirical results show improved performance on learning to explain and sparse linear regression. We provide an algorithm for computing the exact ELBO for the $k$-subset distribution, obtaining significantly lower loss compared to SOTA.

Markov chain Monte Carlo (MCMC) is an established approach for uncertainty quantification and propagation in scientific applications. A key challenge in applying MCMC to scientific domains is computation: the target density of interest is often a function of expensive computations, such as a high-fidelity physical simulation, an intractable integral, or a slowly-converging iterative algorithm. Thus, using an MCMC algorithms with an expensive target density becomes impractical, as these expensive computations need to be evaluated at each iteration of the algorithm. In practice, these computations often approximated via a cheaper, low-fidelity computation, leading to bias in the resulting target density. Multi-fidelity MCMC algorithms combine models of varying fidelities in order to obtain an approximate target density with lower computational cost. In this paper, we describe a class of asymptotically exact multi-fidelity MCMC algorithms for the setting where a sequence of models of increasing fidelity can be computed that approximates the expensive target density of interest. We take a pseudo-marginal MCMC approach for multi-fidelity inference that utilizes a cheaper, randomized-fidelity unbiased estimator of the target fidelity constructed via random truncation of a telescoping series of the low-fidelity sequence of models. Finally, we discuss and evaluate the proposed multi-fidelity MCMC approach on several applications, including log-Gaussian Cox process modeling, Bayesian ODE system identification, PDE-constrained optimization, and Gaussian process regression parameter inference.

In-context learning of GPT-like models has been recognized as fragile across different hand-crafted templates, and demonstration permutations. In this work, we propose prototypical calibration to adaptively learn a more robust decision boundary for zero- and few-shot classification, instead of greedy decoding. Concretely, our method first adopts Gaussian mixture distribution to estimate the prototypical clusters for all categories. Then we assign each cluster to the corresponding label by solving a weighted bipartite matching problem. Given an example, its prediction is calibrated by the likelihood of prototypical clusters. Experimental results show that prototypical calibration yields a substantial improvement on a diverse set of tasks. Extensive analysis across different scales also indicates that our method calibrates the decision boundary as expected, greatly improving the robustness of GPT to templates, permutations, and class imbalance.

Data-driven design shows the promise of accelerating materials discovery but is challenging due to the prohibitive cost of searching the vast design space of chemistry, structure, and synthesis methods. Bayesian Optimization (BO) employs uncertainty-aware machine learning models to select promising designs to evaluate, hence reducing the cost. However, BO with mixed numerical and categorical variables, which is of particular interest in materials design, has not been well studied. In this work, we survey frequentist and Bayesian approaches to uncertainty quantification of machine learning with mixed variables. We then conduct a systematic comparative study of their performances in BO using a popular representative model from each group, the random forest-based Lolo model (frequentist) and the latent variable Gaussian process model (Bayesian). We examine the efficacy of the two models in the optimization of mathematical functions, as well as properties of structural and functional materials, where we observe performance differences as related to problem dimensionality and complexity. By investigating the machine learning models' predictive and uncertainty estimation capabilities, we provide interpretations of the observed performance differences. Our results provide practical guidance on choosing between frequentist and Bayesian uncertainty-aware machine learning models for mixed-variable BO in materials design.

Renewable Energies (RE) have gained more attention in recent years since they offer clean and sustainable energy. One of the major sustainable development goals (SDG-7) set by the United Nations (UN) is to achieve affordable and clean energy for everyone. Among the world's all renewable resources, solar energy is considered as the most abundant and can certainly fulfill the target of SDGs. Solar energy is converted into electrical energy through Photovoltaic (PV) panels with no greenhouse gas emissions. However, power generated by PV panels is highly dependent on solar radiation received at a particular location over a given time period. Therefore, it is challenging to forecast the amount of PV output power. Predicting the output power of PV systems is essential since several public or private institutes generate such green energy, and need to maintain the balance between demand and supply. This research aims to forecast PV system output power based on weather and derived features using different machine learning models. The objective is to obtain the best-fitting model to precisely predict output power by inspecting the data. Moreover, different performance metrics are used to compare and evaluate the accuracy under different machine learning models such as random forest, XGBoost, KNN, etc.