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Challenges to reproducibility and replicability have gained widespread attention over the past decade, driven by a number of large replication projects with lukewarm success rates. A nascent work has emerged developing algorithms to estimate, or predict, the replicability of published findings. The current study explores ways in which AI-enabled signals of confidence in research might be integrated into literature search. We interview 17 PhD researchers about their current processes for literature search and ask them to provide feedback on a prototype replicability estimation tool. Our findings suggest that information about replicability can support researchers throughout literature review and research design processes. However, explainability and interpretability of system outputs is critical, and potential drawbacks of AI-enabled confidence assessment need to be further studied before such tools could be widely accepted and deployed. We discuss implications for the design of technological tools to support scholarly activities and advance reproducibility and replicability.

Motivated by models of human decision making proposed to explain commonly observed deviations from conventional expected value preferences, we formulate two stochastic multi-armed bandit problems with distorted probabilities on the reward distributions: the classic $K$-armed bandit and the linearly parameterized bandit settings. We consider the aforementioned problems in the regret minimization as well as best arm identification framework for multi-armed bandits. For the regret minimization setting in $K$-armed as well as linear bandit problems, we propose algorithms that are inspired by Upper Confidence Bound (UCB) algorithms, incorporate reward distortions, and exhibit sublinear regret. For the $K$-armed bandit setting, we derive an upper bound on the expected regret for our proposed algorithm, and then we prove a matching lower bound to establish the order-optimality of our algorithm. For the linearly parameterized setting, our algorithm achieves a regret upper bound that is of the same order as that of regular linear bandit algorithm called Optimism in the Face of Uncertainty Linear (OFUL) bandit algorithm, and unlike OFUL, our algorithm handles distortions and an arm-dependent noise model. For the best arm identification problem in the $K$-armed bandit setting, we propose algorithms, derive guarantees on their performance, and also show that these algorithms are order optimal by proving matching fundamental limits on performance. For best arm identification in linear bandits, we propose an algorithm and establish sample complexity guarantees. Finally, we present simulation experiments which demonstrate the advantages resulting from using distortion-aware learning algorithms in a vehicular traffic routing application.

Data-driven modeling is useful for reconstructing nonlinear dynamical systems when the underlying process is unknown or too expensive to compute. Having reliable uncertainty assessment of the forecast enables tools to be deployed to predict new scenarios unobserved before. In this work, we first extend parallel partial Gaussian processes for predicting the vector-valued transition function that links the observations between the current and next time points, and quantify the uncertainty of predictions by posterior sampling. Second, we show the equivalence between the dynamic mode decomposition and the maximum likelihood estimator of the linear mapping matrix in the linear state space model. The connection provides a {probabilistic generative} model of dynamic mode decomposition and thus, uncertainty of predictions can be obtained. Furthermore, we draw close connections between different data-driven models for approximating nonlinear dynamics, through a unified view of generative models. We study two numerical examples, where the inputs of the dynamics are assumed to be known in the first example and the inputs are unknown in the second example. The examples indicate that uncertainty of forecast can be properly quantified, whereas model or input misspecification can degrade the accuracy of uncertainty quantification.

Stress prediction in porous materials and structures is challenging due to the high computational cost associated with direct numerical simulations. Convolutional Neural Network (CNN) based architectures have recently been proposed as surrogates to approximate and extrapolate the solution of such multiscale simulations. These methodologies are usually limited to 2D problems due to the high computational cost of 3D voxel based CNNs. We propose a novel geometric learning approach based on a Graph Neural Network (GNN) that efficiently deals with three-dimensional problems by performing convolutions over 2D surfaces only. Following our previous developments using pixel-based CNN, we train the GNN to automatically add local fine-scale stress corrections to an inexpensively computed coarse stress prediction in the porous structure of interest. Our method is Bayesian and generates densities of stress fields, from which credible intervals may be extracted. As a second scientific contribution, we propose to improve the extrapolation ability of our network by deploying a strategy of online physics-based corrections. Specifically, we condition the posterior predictions of our probabilistic predictions to satisfy partial equilibrium at the microscale, at the inference stage. This is done using an Ensemble Kalman algorithm, to ensure tractability of the Bayesian conditioning operation. We show that this innovative methodology allows us to alleviate the effect of undesirable biases observed in the outputs of the uncorrected GNN, and improves the accuracy of the predictions in general.

Normalizing flow is a class of deep generative models for efficient sampling and likelihood estimation, which achieves attractive performance, particularly in high dimensions. The flow is often implemented using a sequence of invertible residual blocks. Existing works adopt special network architectures and regularization of flow trajectories. In this paper, we develop a neural ODE flow network called JKO-iFlow, inspired by the Jordan-Kinderleherer-Otto (JKO) scheme, which unfolds the discrete-time dynamic of the Wasserstein gradient flow. The proposed method stacks residual blocks one after another, allowing efficient block-wise training of the residual blocks, avoiding sampling SDE trajectories and score matching or variational learning, thus reducing the memory load and difficulty in end-to-end training. We also develop adaptive time reparameterization of the flow network with a progressive refinement of the induced trajectory in probability space to improve the model accuracy further. Experiments with synthetic and real data show that the proposed JKO-iFlow network achieves competitive performance compared with existing flow and diffusion models at a significantly reduced computational and memory cost.

Dispersion relation reflects the dependence of wave frequency on its wave vector when the wave passes through certain material. It demonstrates the properties of this material and thus it is critical. However, dispersion relation reconstruction is very time consuming and expensive. To address this bottleneck, we propose in this paper an efficient dispersion relation reconstruction scheme based on global polynomial interpolation for the approximation of 2D photonic band functions. Our method relies on the fact that the band functions are piecewise analytic with respect to the wave vector in the first Brillouin zone. We utilize suitable sampling points in the first Brillouin zone at which we solve the eigenvalue problem involved in the band function calculation, and then employ Lagrange interpolation to approximate the band functions on the whole first Brillouin zone. Numerical results show that our proposed methods can significantly improve the computational efficiency.

Causal representation learning algorithms discover lower-dimensional representations of data that admit a decipherable interpretation of cause and effect; as achieving such interpretable representations is challenging, many causal learning algorithms utilize elements indicating prior information, such as (linear) structural causal models, interventional data, or weak supervision. Unfortunately, in exploratory causal representation learning, such elements and prior information may not be available or warranted. Alternatively, scientific datasets often have multiple modalities or physics-based constraints, and the use of such scientific, multimodal data has been shown to improve disentanglement in fully unsupervised settings. Consequently, we introduce a causal representation learning algorithm (causalPIMA) that can use multimodal data and known physics to discover important features with causal relationships. Our innovative algorithm utilizes a new differentiable parametrization to learn a directed acyclic graph (DAG) together with a latent space of a variational autoencoder in an end-to-end differentiable framework via a single, tractable evidence lower bound loss function. We place a Gaussian mixture prior on the latent space and identify each of the mixtures with an outcome of the DAG nodes; this novel identification enables feature discovery with causal relationships. Tested against a synthetic and a scientific dataset, our results demonstrate the capability of learning an interpretable causal structure while simultaneously discovering key features in a fully unsupervised setting.

In an era where scientific experiments can be very costly, multi-fidelity emulators provide a useful tool for cost-efficient predictive scientific computing. For scientific applications, the experimenter is often limited by a tight computational budget, and thus wishes to (i) maximize predictive power of the multi-fidelity emulator via a careful design of experiments, and (ii) ensure this model achieves a desired error tolerance with some notion of confidence. Existing design methods, however, do not jointly tackle objectives (i) and (ii). We propose a novel stacking design approach that addresses both goals. A multi-level reproducing kernel Hilbert space (RKHS) interpolator is first introduced to build the emulator, under which our stacking design provides a sequential approach for designing multi-fidelity runs such that a desired prediction error of $\epsilon > 0$ is met under regularity assumptions. We then prove a novel cost complexity theorem that, under this multi-level interpolator, establishes a bound on the computation cost (for training data simulation) needed to achieve a prediction bound of $\epsilon$. This result provides novel insights on conditions under which the proposed multi-fidelity approach improves upon a conventional RKHS interpolator which relies on a single fidelity level. Finally, we demonstrate the effectiveness of stacking designs in a suite of simulation experiments and an application to finite element analysis.

Conformal inference is a fundamental and versatile tool that provides distribution-free guarantees for many machine learning tasks. We consider the transductive setting, where decisions are made on a test sample of $m$ new points, giving rise to $m$ conformal $p$-values. {While classical results only concern their marginal distribution, we show that their joint distribution follows a P\'olya urn model, and establish a concentration inequality for their empirical distribution function.} The results hold for arbitrary exchangeable scores, including {\it adaptive} ones that can use the covariates of the test+calibration samples at training stage for increased accuracy. We demonstrate the usefulness of these theoretical results through uniform, in-probability guarantees for two machine learning tasks of current interest: interval prediction for transductive transfer learning and novelty detection based on two-class classification.

Threshold selection is a fundamental problem in any threshold-based extreme value analysis. While models are asymptotically motivated, selecting an appropriate threshold for finite samples can be difficult through standard methods. Inference can also be highly sensitive to the choice of threshold. Too low a threshold choice leads to bias in the fit of the extreme value model, while too high a choice leads to unnecessary additional uncertainty in the estimation of model parameters. In this paper, we develop a novel methodology for automated threshold selection that directly tackles this bias-variance trade-off. We also develop a method to account for the uncertainty in this threshold choice and propagate this uncertainty through to high quantile inference. Through a simulation study, we demonstrate the effectiveness of our method for threshold selection and subsequent extreme quantile estimation. We apply our method to the well-known, troublesome example of the River Nidd dataset.