Sequential experimental design to discover interventions that achieve a desired outcome is a key problem in various domains including science, engineering and public policy. When the space of possible interventions is large, making an exhaustive search infeasible, experimental design strategies are needed. In this context, encoding the causal relationships between the variables, and thus the effect of interventions on the system, is critical for identifying desirable interventions more efficiently. Here, we develop a causal active learning strategy to identify interventions that are optimal, as measured by the discrepancy between the post-interventional mean of the distribution and a desired target mean. The approach employs a Bayesian update for the causal model and prioritizes interventions using a carefully designed, causally informed acquisition function. This acquisition function is evaluated in closed form, allowing for fast optimization. The resulting algorithms are theoretically grounded with information-theoretic bounds and provable consistency results for linear causal models with known causal graph. We apply our approach to both synthetic data and single-cell transcriptomic data from Perturb-CITE-seq experiments to identify optimal perturbations that induce a specific cell state transition. The causally informed acquisition function generally outperforms existing criteria allowing for optimal intervention design with fewer but carefully selected samples.

A scaling law refers to the observation that the test performance of a model improves as the number of training data increases. A fast scaling law implies that one can solve machine learning problems by simply boosting the data and the model sizes. Yet, in many cases, the benefit of adding more data can be negligible. In this work, we study the rate of scaling laws of nearest neighbor classifiers. We show that a scaling law can have two phases: in the first phase, the generalization error depends polynomially on the data dimension and decreases fast; whereas in the second phase, the error depends exponentially on the data dimension and decreases slowly. Our analysis highlights the complexity of the data distribution in determining the generalization error. When the data distributes benignly, our result suggests that nearest neighbor classifier can achieve a generalization error that depends polynomially, instead of exponentially, on the data dimension.

Data analysis usually suffers from the Missing Not At Random (MNAR) problem, where the cause of the value missing is not fully observed. Compared to the naive Missing Completely At Random (MCAR) problem, it is more in line with the realistic scenario whereas more complex and challenging. Existing statistical methods model the MNAR mechanism by different decomposition of the joint distribution of the complete data and the missing mask. But we empirically find that directly incorporating these statistical methods into deep generative models is sub-optimal. Specifically, it would neglect the confidence of the reconstructed mask during the MNAR imputation process, which leads to insufficient information extraction and less-guaranteed imputation quality. In this paper, we revisit the MNAR problem from a novel perspective that the complete data and missing mask are two modalities of incomplete data on an equal footing. Along with this line, we put forward a generative-model-specific joint probability decomposition method, conjunction model, to represent the distributions of two modalities in parallel and extract sufficient information from both complete data and missing mask. Taking a step further, we exploit a deep generative imputation model, namely GNR, to process the real-world missing mechanism in the latent space and concurrently impute the incomplete data and reconstruct the missing mask. The experimental results show that our GNR surpasses state-of-the-art MNAR baselines with significant margins (averagely improved from 9.9% to 18.8% in RMSE) and always gives a better mask reconstruction accuracy which makes the imputation more principle.

Denoising diffusion models are a popular class of generative models providing state-of-the-art results in many domains. One adds gradually noise to data using a diffusion to transform the data distribution into a Gaussian distribution. Samples from the generative model are then obtained by simulating an approximation of the time-reversal of this diffusion initialized by Gaussian samples. Practically, the intractable score terms appearing in the time-reversed process are approximated using score matching techniques. We explore here a similar idea to sample approximately from unnormalized probability density functions and estimate their normalizing constants. We consider a process where the target density diffuses towards a Gaussian. Denoising Diffusion Samplers (DDS) are obtained by approximating the corresponding time-reversal. While score matching is not applicable in this context, we can leverage many of the ideas introduced in generative modeling for Monte Carlo sampling. Existing theoretical results from denoising diffusion models also provide theoretical guarantees for DDS. We discuss the connections between DDS, optimal control and Schr\"odinger bridges and finally demonstrate DDS experimentally on a variety of challenging sampling tasks.

As phasor measurement units (PMUs) are usually placed on the highest voltage buses, many lower voltage levels of the bulk power system are not observed by them. This lack of visibility makes time-synchronized state estimation of the full system a challenging problem. We propose a Deep Neural network-based State Estimator (DeNSE) to overcome this problem. The DeNSE employs a Bayesian framework to indirectly combine inferences drawn from slow timescale but widespread supervisory control and data acquisition (SCADA) data with fast timescale but local PMU data to attain sub-second situational awareness of the entire system. The practical utility of the proposed approach is demonstrated by considering topology changes, non-Gaussian measurement noise, and bad data detection and correction. The results obtained using the IEEE 118-bus system show the superiority of the DeNSE over a purely SCADA state estimator, a SCADA-PMU hybrid state estimator, and a PMU-only linear state estimator from a techno-economic viability perspective. Lastly, the scalability of the DeNSE is proven by performing state estimation on a large and realistic 2000-bus Synthetic Texas system.

This paper develops conformal inference methods to construct a confidence interval for the frequency of a queried object in a very large discrete data set, based on a sketch with a lower memory footprint. This approach requires no knowledge of the data distribution and can be combined with any sketching algorithm, including but not limited to the renowned count-min sketch, the count-sketch, and variations thereof. After explaining how to achieve marginal coverage for exchangeable random queries, we extend our solution to provide stronger inferences that can account for the discreteness of the data and for heterogeneous query frequencies, increasing also robustness to possible distribution shifts. These results are facilitated by a novel conformal calibration technique that guarantees valid coverage for a large fraction of distinct random queries. Finally, we show our methods have improved empirical performance compared to existing frequentist and Bayesian alternatives in simulations as well as in examples of text and SARS-CoV-2 DNA data.

Various approaches based on supervised or unsupervised machine learning (ML) have been proposed for evaluating IoT data trust. However, assessing their real-world efficacy is hard mainly due to the lack of related publicly-available datasets that can be used for benchmarking. Since obtaining such datasets is challenging, we propose a data synthesis method, called random walk infilling (RWI), to augment IoT time-series datasets by synthesizing untrustworthy data from existing trustworthy data. Thus, RWI enables us to create labeled datasets that can be used to develop and validate ML models for IoT data trust evaluation. We also extract new features from IoT time-series sensor data that effectively capture its auto-correlation as well as its cross-correlation with the data of the neighboring (peer) sensors. These features can be used to learn ML models for recognizing the trustworthiness of IoT sensor data. Equipped with our synthesized ground-truth-labeled datasets and informative correlation-based feature, we conduct extensive experiments to critically examine various approaches to evaluating IoT data trust via ML. The results reveal that commonly used ML-based approaches to IoT data trust evaluation, which rely on unsupervised cluster analysis to assign trust labels to unlabeled data, perform poorly. This poor performance can be attributed to the underlying unsubstantiated assumption that clustering provides reliable labels for data trust, a premise that is found to be untenable. The results also show that the ML models learned from datasets augmented via RWI while using the proposed features generalize well to unseen data and outperform existing related approaches. Moreover, we observe that a semi-supervised ML approach that requires only about 10% of the data labeled offers competitive performance while being practically more appealing compared to the fully-supervised approaches.

Tensor factorizations (TF) are powerful tools for the efficient representation and analysis of multidimensional data. However, classic TF methods based on maximum likelihood estimation underperform when applied to zero-inflated count data, such as single-cell RNA sequencing (scRNA-seq) data. Additionally, the stochasticity inherent in TFs results in factors that vary across repeated runs, making interpretation and reproducibility of the results challenging. In this paper, we introduce Zero Inflated Poisson Tensor Factorization (ZIPTF), a novel approach for the factorization of high-dimensional count data with excess zeros. To address the challenge of stochasticity, we introduce Consensus Zero Inflated Poisson Tensor Factorization (C-ZIPTF), which combines ZIPTF with a consensus-based meta-analysis. We evaluate our proposed ZIPTF and C-ZIPTF on synthetic zero-inflated count data and synthetic and real scRNA-seq data. ZIPTF consistently outperforms baseline matrix and tensor factorization methods in terms of reconstruction accuracy for zero-inflated data. When the probability of excess zeros is high, ZIPTF achieves up to $2.4\times$ better accuracy. Additionally, C-ZIPTF significantly improves the consistency and accuracy of the factorization. When tested on both synthetic and real scRNA-seq data, ZIPTF and C-ZIPTF consistently recover known and biologically meaningful gene expression programs.

X-ray diffraction (XRD) is an essential technique to determine a material's crystal structure in high-throughput experimentation, and has recently been incorporated in artificially intelligent agents in autonomous scientific discovery processes. However, rapid, automated and reliable analysis method of XRD data matching the incoming data rate remains a major challenge. To address these issues, we present CrystalShift, an efficient algorithm for probabilistic XRD phase labeling that employs symmetry-constrained pseudo-refinement optimization, best-first tree search, and Bayesian model comparison to estimate probabilities for phase combinations without requiring phase space information or training. We demonstrate that CrystalShift provides robust probability estimates, outperforming existing methods on synthetic and experimental datasets, and can be readily integrated into high-throughput experimental workflows. In addition to efficient phase-mapping, CrystalShift offers quantitative insights into materials' structural parameters, which facilitate both expert evaluation and AI-based modeling of the phase space, ultimately accelerating materials identification and discovery.

A wide variety of NCM estimation methods have been proposed within the control community [1]. These methods Identifying the noise associated with a process, i.e., estimating can be classified into two categories: i) feedback free the Noise Covariance Matrix (NCM) is crucial for methods where the estimation is done by processing the state estimation and control of a dynamic system [1]. An entire data sequence offline and ii) feedback methods where incorrect NCM results in suboptimal gains (e.g., Kalman estimation is done online and. The feedback free methods are gain), significantly decreasing the quality of state estimation of two types: i) the correlation methods that are based on the and tracking. Hence, accurate NCM estimation has a wide analysis of the measurement error sequence, such as Indirect scope of applications that include robotics, signal processing, Correlation (ICM) [9], Input-Output Correlation (IOCM) fault detection, optimal controller design, system identification, [10], Weighted Correlation (WCM) [11], Measurement Average etc. However, most of the NCM estimation algorithms Correlation (MACM) [12], Direct Correlation (DCM) assume a white noise condition, which may not be true in [13] and Measurement Difference Correlation (MDCM) [14], practice. In many real-world applications the noise is colored and ii) the Maximum-Likelihood Methods (MLM) [15] that (e.g., there are temporal autocorrelations). This makes NCM maximises the likelihood function over the data.