Machine learning methods for the construction of data-driven reduced order model models are used in an increasing variety of engineering domains, especially as a supplement to expensive computational fluid dynamics for design problems. An important check on the reliability of surrogate models is Uncertainty Quantification (UQ), a self assessed estimate of the model error. Accurate UQ allows for cost savings by reducing both the required size of training data sets and the required safety factors, while poor UQ prevents users from confidently relying on model predictions. We examine several machine learning techniques, including both Gaussian processes and a family UQ-augmented neural networks: Ensemble neural networks (ENN), Bayesian neural networks (BNN), Dropout neural networks (D-NN), and Gaussian neural networks (G-NN). We evaluate UQ accuracy (distinct from model accuracy) using two metrics: the distribution of normalized residuals on validation data, and the distribution of estimated uncertainties. We apply these metrics to two model data sets, representative of complex dynamical systems: an ocean engineering problem in which a ship traverses irregular wave episodes, and a dispersive wave turbulence system with extreme events, the Majda-McLaughlin-Tabak model.

Large transformer models trained on diverse datasets have shown a remarkable ability to learn in-context, achieving high few-shot performance on tasks they were not explicitly trained to solve. In this paper, we study the in-context learning capabilities of transformers in decision-making problems, i.e., reinforcement learning (RL) for bandits and Markov decision processes. To do so, we introduce and study Decision-Pretrained Transformer (DPT), a supervised pretraining method where the transformer predicts an optimal action given a query state and an in-context dataset of interactions, across a diverse set of tasks. This procedure, while simple, produces a model with several surprising capabilities. We find that the pretrained transformer can be used to solve a range of RL problems in-context, exhibiting both exploration online and conservatism offline, despite not being explicitly trained to do so. The model also generalizes beyond the pretraining distribution to new tasks and automatically adapts its decision-making strategies to unknown structure. Theoretically, we show DPT can be viewed as an efficient implementation of Bayesian posterior sampling, a provably sample-efficient RL algorithm. We further leverage this connection to provide guarantees on the regret of the in-context algorithm yielded by DPT, and prove that it can learn faster than algorithms used to generate the pretraining data. These results suggest a promising yet simple path towards instilling strong in-context decision-making abilities in transformers.

Tensor networks have recently found applications in machine learning for both supervised learning and unsupervised learning. The most common approaches for training these models are gradient descent methods. In this work, we consider an alternative training scheme utilizing basic tensor network operations, e.g., summation and compression. The training algorithm is based on compressing the superposition state constructed from all the training data in product state representation. The algorithm could be parallelized easily and only iterates through the dataset once. Hence, it serves as a pre-training algorithm. We benchmark the algorithm on the MNIST dataset and show reasonable results for generating new images and classification tasks. Furthermore, we provide an interpretation of the algorithm as a compressed quantum kernel density estimation for the probability amplitude of input data.

Rich sources of variability in natural speech present significant challenges to current data intensive speech recognition technologies. To model both speaker and environment level diversity, this paper proposes a novel Bayesian factorised speaker-environment adaptive training and test time adaptation approach for Conformer ASR models. Speaker and environment level characteristics are separately modeled using compact hidden output transforms, which are then linearly or hierarchically combined to represent any speaker-environment combination. Bayesian learning is further utilized to model the adaptation parameter uncertainty. Experiments on the 300-hr WHAM noise corrupted Switchboard data suggest that factorised adaptation consistently outperforms the baseline and speaker label only adapted Conformers by up to 3.1% absolute (10.4% relative) word error rate reductions. Further analysis shows the proposed method offers potential for rapid adaption to unseen speaker-environment conditions.

The AI community is increasingly focused on merging logic with deep learning to create Neuro-Symbolic (NeSy) paradigms and assist neural approaches with symbolic knowledge. A significant trend in the literature involves integrating axioms and facts in loss functions by grounding logical symbols with neural networks and operators with fuzzy semantics. Logic Tensor Networks (LTN) is one of the main representatives in this category, known for its simplicity, efficiency, and versatility. However, it has been previously shown that not all fuzzy operators perform equally when applied in a differentiable setting. Researchers have proposed several configurations of operators, trading off between effectiveness, numerical stability, and generalization to different formulas. This paper presents a configuration of fuzzy operators for grounding formulas end-to-end in the logarithm space. Our goal is to develop a configuration that is more effective than previous proposals, able to handle any formula, and numerically stable. To achieve this, we propose semantics that are best suited for the logarithm space and introduce novel simplifications and improvements that are crucial for optimization via gradient-descent. We use LTN as the framework for our experiments, but the conclusions of our work apply to any similar NeSy framework. Our findings, both formal and empirical, show that the proposed configuration outperforms the state-of-the-art and that each of our modifications is essential in achieving these results.

Bayesian experimental design is a technique that allows to efficiently select measurements to characterize a physical system by maximizing the expected information gain. Recent developments in deep neural networks and normalizing flows allow for a more efficient approximation of the posterior and thus the extension of this technique to complex high-dimensional situations. In this paper, we show how this approach holds promise for adaptive measurement strategies to characterize present-day quantum technology platforms. In particular, we focus on arrays of coupled cavities and qubit arrays. Both represent model systems of high relevance for modern applications, like quantum simulations and computing, and both have been realized in platforms where measurement and control can be exploited to characterize and counteract unavoidable disorder. Thus, they represent ideal targets for applications of Bayesian experimental design.

Energy-based models (EBMs) are versatile density estimation models that directly parameterize an unnormalized log density. Although very flexible, EBMs lack a specified normalization constant of the model, making the likelihood of the model computationally intractable. Several approximate samplers and variational inference techniques have been proposed to estimate the likelihood gradients for training. These techniques have shown promising results in generating samples, but little attention has been paid to the statistical accuracy of the estimated density, such as determining the relative importance of different classes in a dataset. In this work, we propose a new maximum likelihood training algorithm for EBMs that uses a different type of generative model, normalizing flows (NF), which have recently been proposed to facilitate sampling. Our method fits an NF to an EBM during training so that an NF-assisted sampling scheme provides an accurate gradient for the EBMs at all times, ultimately leading to a fast sampler for generating new data.

The Levy walk in which the frequency of occurrence of step lengths follows a power-law distribution, can be observed in the migratory behavior of organisms at various levels. Levy walks with power exponents close to 2 are observed, and the reasons are unclear. This study aims to propose a model that universally generates inverse square Levy walks (called Cauchy walks) and to identify the conditions under which Cauchy walks appear. We demonstrate that Cauchy walks emerge universally in goal-oriented tasks. We use the term "goal-oriented" when the goal is clear, but this can be achieved in different ways, which cannot be uniquely determined. We performed a simulation in which an agent observed the data generated from a probability distribution in a two-dimensional space and successively estimated the central coordinates of that probability distribution. The agent has a model of probability distribution as a hypothesis for data-generating distribution and can modify the model such that each time a data point is observed, thereby increasing the estimated probability of occurrence of the observed data. To achieve this, the center coordinates of the model must be moved closer to those of the observed data. However, in the case of a two-dimensional space, arbitrariness arises in the direction of correction of the center; this task is goal oriented. We analyze two cases: a strategy that allocates the amount of modification randomly in the x- and y-directions, and a strategy that determines allocation such that movement is minimized. The results reveal that when a random strategy is used, the Cauchy walk appears. When the minimum strategy is used, the Brownian walk appears. The presence or absence of the constraint of minimizing the amount of movement may be a factor that causes the difference between Brownian and Levy walks.

Semi-supervised learning by self-training heavily relies on pseudo-label selection (PLS). The selection often depends on the initial model fit on labeled data. Early overfitting might thus be propagated to the final model by selecting instances with overconfident but erroneous predictions, often referred to as confirmation bias. This paper introduces BPLS, a Bayesian framework for PLS that aims to mitigate this issue. At its core lies a criterion for selecting instances to label: an analytical approximation of the posterior predictive of pseudo-samples. We derive this selection criterion by proving Bayes optimality of the posterior predictive of pseudo-samples. We further overcome computational hurdles by approximating the criterion analytically. Its relation to the marginal likelihood allows us to come up with an approximation based on Laplace's method and the Gaussian integral. We empirically assess BPLS for parametric generalized linear and non-parametric generalized additive models on simulated and real-world data. When faced with high-dimensional data prone to overfitting, BPLS outperforms traditional PLS methods.

Discovering causal relations from observational data becomes possible with additional assumptions such as considering the functional relations to be constrained as nonlinear with additive noise (ANM). Even with strong assumptions, causal discovery involves an expensive search problem over the space of directed acyclic graphs (DAGs). \emph{Topological ordering} approaches reduce the optimisation space of causal discovery by searching over a permutation rather than graph space. For ANMs, the \emph{Hessian} of the data log-likelihood can be used for finding leaf nodes in a causal graph, allowing its topological ordering. However, existing computational methods for obtaining the Hessian still do not scale as the number of variables and the number of samples increase. Therefore, inspired by recent innovations in diffusion probabilistic models (DPMs), we propose \emph{DiffAN}\footnote{Implementation is available at \url{https://github.com/vios-s/DiffAN} .}, a topological ordering algorithm that leverages DPMs for learning a Hessian function. We introduce theory for updating the learned Hessian without re-training the neural network, and we show that computing with a subset of samples gives an accurate approximation of the ordering, which allows scaling to datasets with more samples and variables. We show empirically that our method scales exceptionally well to datasets with up to $500$ nodes and up to $10^5$ samples while still performing on par over small datasets with state-of-the-art causal discovery methods. Implementation is available at https://github.com/vios-s/DiffAN .