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We propose a material design method via gradient-based optimization on compositions, overcoming the limitations of traditional methods: exhaustive database searches and conditional generation models. It optimizes inputs via backpropagation, aligning the model's output closely with the target property and facilitating the discovery of unlisted materials and precise property determination. Our method is also capable of adaptive optimization under new conditions without retraining. Applying to exploring high-Tc superconductors, we identified potential compositions beyond existing databases and discovered new hydrogen superconductors via conditional optimization. This method is versatile and significantly advances material design by enabling efficient, extensive searches and adaptability to new constraints.

Global variance-based reliability sensitivity indices arise from a variance decomposition of the indicator function describing the failure event. The first-order indices reflect the main effect of each variable on the variance of the failure event and can be used for variable prioritization; the total-effect indices represent the total effect of each variable, including its interaction with other variables, and can be used for variable fixing. This contribution derives expressions for the variance-based reliability indices of systems with multiple failure modes that are based on the first-order reliability method (FORM). The derived expressions are a function of the FORM results and, hence, do not require additional expensive model evaluations. They do involve the evaluation of multinormal integrals, for which effective solutions are available. We demonstrate that the derived expressions enable an accurate estimation of variance-based reliability sensitivities for general system problems to which FORM is applicable.

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 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.

To date, most methods for simulating conditioned diffusions are limited to the Euclidean setting. The conditioned process can be constructed using a change of measure known as Doob's $h$-transform. The specific type of conditioning depends on a function $h$ which is typically unknown in closed form. To resolve this, we extend the notion of guided processes to a manifold $M$, where one replaces $h$ by a function based on the heat kernel on $M$. We consider the case of a Brownian motion with drift, constructed using the frame bundle of $M$, conditioned to hit a point $x_T$ at time $T$. We prove equivalence of the laws of the conditioned process and the guided process with a tractable Radon-Nikodym derivative. Subsequently, we show how one can obtain guided processes on any manifold $N$ that is diffeomorphic to $M$ without assuming knowledge of the heat kernel on $N$. We illustrate our results with numerical simulations and an example of parameter estimation where a diffusion process on the torus is observed discretely in time.

Most currently used tensor regression models for high-dimensional data are based on Tucker decomposition, which has good properties but loses its efficiency in compressing tensors very quickly as the order of tensors increases, say greater than four or five. However, for the simplest tensor autoregression in handling time series data, its coefficient tensor already has the order of six. This paper revises a newly proposed tensor train (TT) decomposition and then applies it to tensor regression such that a nice statistical interpretation can be obtained. The new tensor regression can well match the data with hierarchical structures, and it even can lead to a better interpretation for the data with factorial structures, which are supposed to be better fitted by models with Tucker decomposition. More importantly, the new tensor regression can be easily applied to the case with higher order tensors since TT decomposition can compress the coefficient tensors much more efficiently. The methodology is also extended to tensor autoregression for time series data, and nonasymptotic properties are derived for the ordinary least squares estimations of both tensor regression and autoregression. A new algorithm is introduced to search for estimators, and its theoretical justification is also discussed. Theoretical and computational properties of the proposed methodology are verified by simulation studies, and the advantages over existing methods are illustrated by two real examples.

Mendelian randomization uses genetic variants as instrumental variables to make causal inferences about the effects of modifiable risk factors on diseases from observational data. One of the major challenges in Mendelian randomization is that many genetic variants are only modestly or even weakly associated with the risk factor of interest, a setting known as many weak instruments. Many existing methods, such as the popular inverse-variance weighted (IVW) method, could be biased when the instrument strength is weak. To address this issue, the debiased IVW (dIVW) estimator, which is shown to be robust to many weak instruments, was recently proposed. However, this estimator still has non-ignorable bias when the effective sample size is small. In this paper, we propose a modified debiased IVW (mdIVW) estimator by multiplying a modification factor to the original dIVW estimator. After this simple correction, we show that the bias of the mdIVW estimator converges to zero at a faster rate than that of the dIVW estimator under some regularity conditions. Moreover, the mdIVW estimator has smaller variance than the dIVW estimator.We further extend the proposed method to account for the presence of instrumental variable selection and balanced horizontal pleiotropy. We demonstrate the improvement of the mdIVW estimator over the dIVW estimator through extensive simulation studies and real data analysis.

We propose a new Riemannian gradient descent method for computing spherical area-preserving mappings of topological spheres using a Riemannian retraction-based framework with theoretically guaranteed convergence. The objective function is based on the stretch energy functional, and the minimization is constrained on a power manifold of unit spheres embedded in 3-dimensional Euclidean space. Numerical experiments on several mesh models demonstrate the accuracy and stability of the proposed framework. Comparisons with two existing state-of-the-art methods for computing area-preserving mappings demonstrate that our algorithm is both competitive and more efficient. Finally, we present a concrete application to the problem of landmark-aligned surface registration of two brain models.

Regression models that incorporate smooth functions of predictor variables to explain the relationships with a response variable have gained widespread usage and proved successful in various applications. By incorporating smooth functions of predictor variables, these models can capture complex relationships between the response and predictors while still allowing for interpretation of the results. In situations where the relationships between a response variable and predictors are explored, it is not uncommon to assume that these relationships adhere to certain shape constraints. Examples of such constraints include monotonicity and convexity. The scam package for R has become a popular package to carry out the full fitting of exponential family generalized additive modelling with shape restrictions on smooths. The paper aims to extend the existing framework of shape-constrained generalized additive models (SCAM) to accommodate smooth interactions of covariates, linear functionals of shape-constrained smooths and incorporation of residual autocorrelation. The methods described in this paper are implemented in the recent version of the package scam, available on the Comprehensive R Archive Network (CRAN).

When complex Bayesian models exhibit implausible behaviour, one solution is to assemble available information into an informative prior. Challenges arise as prior information is often only available for the observable quantity, or some model-derived marginal quantity, rather than directly pertaining to the natural parameters in our model. We propose a method for translating available prior information, in the form of an elicited distribution for the observable or model-derived marginal quantity, into an informative joint prior. Our approach proceeds given a parametric class of prior distributions with as yet undetermined hyperparameters, and minimises the difference between the supplied elicited distribution and corresponding prior predictive distribution. We employ a global, multi-stage Bayesian optimisation procedure to locate optimal values for the hyperparameters. Three examples illustrate our approach: a cure-fraction survival model, where censoring implies that the observable quantity is a priori a mixed discrete/continuous quantity; a setting in which prior information pertains to $R^{2}$ -- a model-derived quantity; and a nonlinear regression model.

We establish an invariance principle for polynomial functions of $n$ independent high-dimensional random vectors, and also show that the obtained rates are nearly optimal. Both the dimension of the vectors and the degree of the polynomial are permitted to grow with $n$. Specifically, we obtain a finite sample upper bound for the error of approximation by a polynomial of Gaussians, measured in Kolmogorov distance, and extend it to functions that are approximately polynomial in a mean squared error sense. We give a corresponding lower bound that shows the invariance principle holds up to polynomial degree $o(\log n)$. The proof is constructive and adapts an asymmetrisation argument due to V. V. Senatov. As applications, we obtain a higher-order delta method with possibly non-Gaussian limits, and generalise a number of known results on high-dimensional and infinite-order U-statistics, and on fluctuations of subgraph counts.