Data assimilation will be essential for the management and expansion of geological carbon storage operations. In traditional data assimilation approaches a fixed set of geological hyperparameters, such as mean and standard deviation of log-permeability, is often assumed. Such hyperparameters, however, may be highly uncertain in practical CO2 storage applications. In this study, we develop a hierarchical data assimilation framework for carbon storage that treats hyperparameters as uncertain variables characterized by hyperprior distributions. To deal with the computationally intractable likelihood function in hyperparameter estimation, we apply a likelihood-free (or simulation-based) inference algorithm, specifically sequential Monte Carlo-based approximate Bayesian computation (SMC-ABC), to draw independent posterior samples of hyperparameters given dynamic monitoring-well data. In the second step we use an ensemble smoother with multiple data assimilation (ESMDA) procedure to provide posterior realizations of grid-block permeability. To reduce computational costs, a 3D recurrent R-U-Net deep-learning surrogate model is applied for forward function evaluations. The accuracy of the surrogate model is established through comparisons to high-fidelity simulation results. A rejection sampling (RS) procedure for data assimilation is applied to provide reference posterior results. Detailed data assimilation results from SMC-ABC-ESMDA are compared to those from the reference RS method. These include marginal posterior distributions of hyperparameters, pairwise posterior samples, and history matching results for pressure and saturation at the monitoring location. Close agreement is achieved with 'converged' RS results, for two synthetic true models, in all quantities considered. Importantly, the SMC-ABC-ESMDA procedure provides speedup of 1-2 orders of magnitude relative to RS for the two cases.

Concept Bottleneck Models (CBMs) have been proposed as a compromise between white-box and black-box models, aiming to achieve interpretability without sacrificing accuracy. The standard training procedure for CBMs is to predefine a candidate set of human-interpretable concepts, extract their values from the training data, and identify a sparse subset as inputs to a transparent prediction model. However, such approaches are often hampered by the tradeoff between enumerating a sufficiently large set of concepts to include those that are truly relevant versus controlling the cost of obtaining concept extractions. This work investigates a novel approach that sidesteps these challenges: BC-LLM iteratively searches over a potentially infinite set of concepts within a Bayesian framework, in which Large Language Models (LLMs) serve as both a concept extraction mechanism and prior. BC-LLM is broadly applicable and multi-modal. Despite imperfections in LLMs, we prove that BC-LLM can provide rigorous statistical inference and uncertainty quantification. In experiments, it outperforms comparator methods including black-box models, converges more rapidly towards relevant concepts and away from spuriously correlated ones, and is more robust to out-of-distribution samples.

Amortized meta-learning methods based on pre-training have propelled fields like natural language processing and vision. Transformer-based neural processes and their variants are leading models for probabilistic meta-learning with a tractable objective. Often trained on synthetic data, these models implicitly capture essential latent information in the data-generation process. However, existing methods do not allow users to flexibly inject (condition on) and extract (predict) this probabilistic latent information at runtime, which is key to many tasks. We introduce the Amortized Conditioning Engine (ACE), a new transformer-based meta-learning model that explicitly represents latent variables of interest. ACE affords conditioning on both observed data and interpretable latent variables, the inclusion of priors at runtime, and outputs predictive distributions for discrete and continuous data and latents. We show ACE's modeling flexibility and performance in diverse tasks such as image completion and classification, Bayesian optimization, and simulation-based inference.

Count data is prevalent in various fields like ecology, medical research, and genomics. In high-dimensional settings, where the number of features exceeds the sample size, feature selection becomes essential. While frequentist methods like Lasso have advanced in handling high-dimensional count data, Bayesian approaches remain under-explored with no theoretical results on prediction performance. This paper introduces a novel probabilistic machine learning framework for high-dimensional count data prediction. We propose a pseudo-Bayesian method that integrates a scaled Student prior to promote sparsity and uses an exponential weight aggregation procedure. A key contribution is a novel risk measure tailored to count data prediction, with theoretical guarantees for prediction risk using PAC-Bayesian bounds. Our results include non-asymptotic oracle inequalities, demonstrating rate-optimal prediction error without prior knowledge of sparsity. We implement this approach efficiently using Langevin Monte Carlo method. Simulations and a real data application highlight the strong performance of our method compared to the Lasso in various settings.

Bayesian inference provides a principled probabilistic framework for quantifying uncertainty by updating beliefs based on prior knowledge and observed data through Bayes' theorem. In Bayesian deep learning, neural network weights are treated as random variables with prior distributions, allowing for a probabilistic interpretation and quantification of predictive uncertainty. However, Bayesian methods lack theoretical generalization guarantees for unseen data. PAC-Bayesian analysis addresses this limitation by offering a frequentist framework to derive generalization bounds for randomized predictors, thereby certifying the reliability of Bayesian methods in machine learning. Temperature $T$, or inverse-temperature $\lambda = \frac{1}{T}$, originally from statistical mechanics in physics, naturally arises in various areas of statistical inference, including Bayesian inference and PAC-Bayesian analysis. In Bayesian inference, when $T < 1$ (``cold'' posteriors), the likelihood is up-weighted, resulting in a sharper posterior distribution. Conversely, when $T > 1$ (``warm'' posteriors), the likelihood is down-weighted, leading to a more diffuse posterior distribution. By balancing the influence of observed data and prior regularization, temperature adjustments can address issues of underfitting or overfitting in Bayesian models, bringing improved predictive performance.

The integration of machine learning into smart grid systems represents a transformative step in enhancing the efficiency, reliability, and sustainability of modern energy networks. By adding advanced data analytics, these systems can better manage the complexities of renewable energy integration, demand response, and predictive maintenance. Machine learning algorithms analyze vast amounts of data from smart meters, sensors, and other grid components to optimize energy distribution, forecast demand, and detect irregularities that could indicate potential failures. This enables more precise load balancing, reduces operational costs, and enhances the resilience of the grid against disturbances. Furthermore, the use of predictive models helps in anticipating equipment failures, thereby improving the reliability of the energy supply. As smart grids continue to evolve, the role of machine learning in managing decentralized energy sources and enabling real-time decision-making will become increasingly critical. However, the deployment of these technologies also raises challenges related to data privacy, security, and the need for robust infrastructure. Addressing these issues in this research authors will focus on realizing the full potential of smart grids, ensuring they meet the growing energy demands while maintaining a focus on sustainability and efficiency using Machine Learning techniques. Furthermore, this research will help determine the smart grid's essentiality with the aid of Machine Learning. Multiple ML algorithms have been integrated along with their pros and cons. The future scope of these algorithms are also integrated.

As Large Language Models (LLMs) become increasingly integrated into various facets of society, a significant portion of online text consequently become synthetic. This raises concerns about bias amplification, a phenomenon where models trained on synthetic data amplify the pre-existing biases over successive training iterations. Previous literature seldom discusses bias amplification as an independent issue from model collapse. In this work, we address the gap in understanding the bias amplification of LLMs with four main contributions. Firstly, we propose a theoretical framework, defining the necessary and sufficient conditions for its occurrence, and emphasizing that it occurs independently of model collapse. Using statistical simulations with weighted maximum likelihood estimation, we demonstrate the framework and show how bias amplification arises without the sampling and functional form issues that typically drive model collapse. Secondly, we conduct experiments with GPT-2 to empirically demonstrate bias amplification, specifically examining open-ended generational political bias with a benchmark we developed. We observe that GPT-2 exhibits a right-leaning bias in sentence continuation tasks and that the bias progressively increases with iterative fine-tuning on synthetic data generated by previous iterations. Thirdly, we explore three potential mitigation strategies: Overfitting, Preservation, and Accumulation. We find that both Preservation and Accumulation effectively mitigate bias amplification and model collapse. Finally, using novel mechanistic interpretation techniques, we demonstrate that in the GPT-2 experiments, bias amplification and model collapse are driven by distinct sets of neurons, which aligns with our theoretical framework.

Accurate time-series forecasting is essential across a multitude of scientific and industrial domains, yet deep learning models often struggle with challenges such as capturing long-term dependencies and adapting to drift in data distributions over time. We introduce Future-Guided Learning, an approach that enhances time-series event forecasting through a dynamic feedback mechanism inspired by predictive coding. Our approach involves two models: a detection model that analyzes future data to identify critical events and a forecasting model that predicts these events based on present data. When discrepancies arise between the forecasting and detection models, the forecasting model undergoes more substantial updates, effectively minimizing surprise and adapting to shifts in the data distribution by aligning its predictions with actual future outcomes. This feedback loop, drawing upon principles of predictive coding, enables the forecasting model to dynamically adjust its parameters, improving accuracy by focusing on features that remain relevant despite changes in the underlying data. We validate our method on a variety of tasks such as seizure prediction in biomedical signal analysis and forecasting in dynamical systems, achieving a 40\% increase in the area under the receiver operating characteristic curve (AUC-ROC) and a 10\% reduction in mean absolute error (MAE), respectively. By incorporating a predictive feedback mechanism that adapts to data distribution drift, Future-Guided Learning offers a promising avenue for advancing time-series forecasting with deep learning.

Representation learning of Text-Attributed Graphs (TAGs) has garnered significant attention due to its applications in various domains, including recommendation systems and social networks. Despite advancements in TAG learning methodologies, challenges remain in explainability due to the black-box nature of existing TAG representation learning models. This paper presents TAGExplainer, the first method designed to generate natural language explanations for TAG learning. TAGExplainer employs a generative language model that maps input-output pairs to explanations reflecting the model's decision-making process. To address the lack of annotated ground truth explanations in real-world scenarios, we propose first generating pseudo-labels that capture the model's decisions from saliency-based explanations, then the pseudo-label generator is iteratively trained based on three training objectives focusing on faithfulness and brevity via Expert Iteration, to improve the quality of generated pseudo-labels. The high-quality pseudo-labels are finally utilized to train an end-to-end explanation generator model. Extensive experiments are conducted to demonstrate the effectiveness of TAGExplainer in producing faithful and concise natural language explanations.

We consider reinforcement learning (RL) for a class of problems with bagged decision times. A bag contains a finite sequence of consecutive decision times. The transition dynamics are non-Markovian and non-stationary within a bag. Further, all actions within a bag jointly impact a single reward, observed at the end of the bag. Our goal is to construct an online RL algorithm to maximize the discounted sum of the bag-specific rewards. To handle non-Markovian transitions within a bag, we utilize an expert-provided causal directed acyclic graph (DAG). Based on the DAG, we construct the states as a dynamical Bayesian sufficient statistic of the observed history, which results in Markovian state transitions within and across bags. We then frame this problem as a periodic Markov decision process (MDP) that allows non-stationarity within a period. An online RL algorithm based on Bellman-equations for stationary MDPs is generalized to handle periodic MDPs. To justify the proposed RL algorithm, we show that our constructed state achieves the maximal optimal value function among all state constructions for a periodic MDP. Further we prove the Bellman optimality equations for periodic MDPs. We evaluate the proposed method on testbed variants, constructed with real data from a mobile health clinical trial.