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This study introduces a language transformer-based machine learning model to predict key mechanical properties of high-entropy alloys (HEAs), addressing the challenges due to their complex, multi-principal element compositions and limited experimental data. By pre-training the transformer on extensive synthetic materials data and fine-tuning it with specific HEA datasets, the model effectively captures intricate elemental interactions through self-attention mechanisms. This approach mitigates data scarcity issues via transfer learning, enhancing predictive accuracy for properties like elongation (%) and ultimate tensile strength (UTS) compared to traditional regression models such as Random Forests and Gaussian Processes. The model's interpretability is enhanced by visualizing attention weights, revealing significant elemental relationships that align with known metallurgical principles. This work demonstrates the potential of transformer models to accelerate materials discovery and optimization, enabling accurate property predictions, thereby advancing the field of materials informatics.

Generalized linear mixed models (GLMMs) are a widely used tool in statistical analysis. The main bottleneck of many computational approaches lies in the inversion of the high dimensional precision matrices associated with the random effects. Such matrices are typically sparse; however, the sparsity pattern resembles a multi partite random graph, which does not lend itself well to default sparse linear algebra techniques. Notably, we show that, for typical GLMMs, the Cholesky factor is dense even when the original precision is sparse. We thus turn to approximate iterative techniques, in particular to the conjugate gradient (CG) method. We combine a detailed analysis of the spectrum of said precision matrices with results from random graph theory to show that CG-based methods applied to high-dimensional GLMMs typically achieve a fixed approximation error with a total cost that scales linearly with the number of parameters and observations. Numerical illustrations with both real and simulated data confirm the theoretical findings, while at the same time illustrating situations, such as nested structures, where CG-based methods struggle.

Statistical learning under distribution shift is challenging when neither prior knowledge nor fully accessible data from the target distribution is available. Distributionally robust learning (DRL) aims to control the worst-case statistical performance within an uncertainty set of candidate distributions, but how to properly specify the set remains challenging. To enable distributional robustness without being overly conservative, in this paper, we propose a shape-constrained approach to DRL, which incorporates prior information about the way in which the unknown target distribution differs from its estimate. More specifically, we assume the unknown density ratio between the target distribution and its estimate is isotonic with respect to some partial order. At the population level, we provide a solution to the shape-constrained optimization problem that does not involve the isotonic constraint. At the sample level, we provide consistency results for an empirical estimator of the target in a range of different settings. Empirical studies on both synthetic and real data examples demonstrate the improved accuracy of the proposed shape-constrained approach.

We extend the finite element interpolated neural network (FEINN) framework from partial differential equations (PDEs) with weak solutions in $H^1$ to PDEs with weak solutions in $H(\textbf{curl})$ or $H(\textbf{div})$. To this end, we consider interpolation trial spaces that satisfy the de Rham Hilbert subcomplex, providing stable and structure-preserving neural network discretisations for a wide variety of PDEs. This approach, coined compatible FEINNs, has been used to accurately approximate the $H(\textbf{curl})$ inner product. We numerically observe that the trained network outperforms finite element solutions by several orders of magnitude for smooth analytical solutions. Furthermore, to showcase the versatility of the method, we demonstrate that compatible FEINNs achieve high accuracy in solving surface PDEs such as the Darcy equation on a sphere. Additionally, the framework can integrate adaptive mesh refinements to effectively solve problems with localised features. We use an adaptive training strategy to train the network on a sequence of progressively adapted meshes. Finally, we compare compatible FEINNs with the adjoint neural network method for solving inverse problems. We consider a one-loop algorithm that trains the neural networks for unknowns and missing parameters using a loss function that includes PDE residual and data misfit terms. The algorithm is applied to identify space-varying physical parameters for the $H(\textbf{curl})$ model problem from partial or noisy observations. We find that compatible FEINNs achieve accuracy and robustness comparable to, if not exceeding, the adjoint method in these scenarios.

A Riemannian geometric framework for Markov chain Monte Carlo (MCMC) is developed where using the Fisher-Rao metric on the manifold of probability density functions (pdfs), informed proposal densities for Metropolis-Hastings (MH) algorithms are constructed. We exploit the square-root representation of pdfs under which the Fisher-Rao metric boils down to the standard $L^2$ metric on the positive orthant of the unit hypersphere. The square-root representation allows us to easily compute the geodesic distance between densities, resulting in a straightforward implementation of the proposed geometric MCMC methodology. Unlike the random walk MH that blindly proposes a candidate state using no information about the target, the geometric MH algorithms move an uninformed base density (e.g., a random walk proposal density) towards different global/local approximations of the target density, allowing effective exploration of the distribution simultaneously at different granular levels of the state space. We compare the proposed geometric MH algorithm with other MCMC algorithms for various Markov chain orderings, namely the covariance, efficiency, Peskun, and spectral gap orderings. The superior performance of the geometric algorithms over other MH algorithms like the random walk Metropolis, independent MH, and variants of Metropolis adjusted Langevin algorithms is demonstrated in the context of various multimodal, nonlinear, and high dimensional examples. In particular, we use extensive simulation and real data applications to compare these algorithms for analyzing mixture models, logistic regression models, spatial generalized linear mixed models and ultra-high dimensional Bayesian variable selection models. A publicly available R package accompanies the article.

Large Language Models (LLMs) are increasingly augmented with external tools and commercial services into LLM-integrated systems. While these interfaces can significantly enhance the capabilities of the models, they also introduce a new attack surface. Manipulated integrations, for example, can exploit the model and compromise sensitive data accessed through other interfaces. While previous work primarily focused on attacks targeting a model's alignment or the leakage of training data, the security of data that is only available during inference has escaped scrutiny so far. In this work, we demonstrate the vulnerabilities associated with external components and introduce a systematic approach to evaluate confidentiality risks in LLM-integrated systems. We identify two specific attack scenarios unique to these systems and formalize these into a tool-robustness framework designed to measure a model's ability to protect sensitive information. Our findings show that all examined models are highly vulnerable to confidentiality attacks, with the risk increasing significantly when models are used together with external tools.

The gradient bounds of generalized barycentric coordinates play an essential role in the $H^1$ norm approximation error estimate of generalized barycentric interpolations. Similarly, the $H^k$ norm, $k>1$, estimate needs upper bounds of high-order derivatives, which are not available in the literature. In this paper, we derive such upper bounds for the Wachspress generalized barycentric coordinates on simple convex $d$-dimensional polytopes, $d\ge 1$. The result can be used to prove optimal convergence for Wachspress-based polytopal finite element approximation of, for example, fourth-order elliptic equations. Another contribution of this paper is to compare various shape-regularity conditions for simple convex polytopes, and to clarify their relations using knowledge from convex geometry.

Recurrent neural networks (RNNs) notoriously struggle to learn long-term memories, primarily due to vanishing and exploding gradients. The recent success of state-space models (SSMs), a subclass of RNNs, to overcome such difficulties challenges our theoretical understanding. In this paper, we delve into the optimization challenges of RNNs and discover that, as the memory of a network increases, changes in its parameters result in increasingly large output variations, making gradient-based learning highly sensitive, even without exploding gradients. Our analysis further reveals the importance of the element-wise recurrence design pattern combined with careful parametrizations in mitigating this effect. This feature is present in SSMs, as well as in other architectures, such as LSTMs. Overall, our insights provide a new explanation for some of the difficulties in gradient-based learning of RNNs and why some architectures perform better than others.

We recently developed a new approach to get a stabilized image from a sequence of frames acquired through atmospheric turbulence. The goal of this algorihtm is to remove the geometric distortions due by the atmosphere movements. This method is based on a variational formulation and is efficiently solved by the use of Bregman iterations and the operator splitting method. In this paper we propose to study the influence of the choice of the regularizing term in the model. Then we proposed to experiment some of the most used regularization constraints available in the litterature.

Recommender systems are widely used in big information-based companies such as Google, Twitter, LinkedIn, and Netflix. A recommender system deals with the problem of information overload by filtering important information fragments according to users' preferences. In light of the increasing success of deep learning, recent studies have proved the benefits of using deep learning in various recommendation tasks. However, most proposed techniques only aim to target individuals, which cannot be efficiently applied in group recommendation. In this paper, we propose a deep learning architecture to solve the group recommendation problem. On the one hand, as different individual preferences in a group necessitate preference trade-offs in making group recommendations, it is essential that the recommendation model can discover substitutes among user behaviors. On the other hand, it has been observed that a user as an individual and as a group member behaves differently. To tackle such problems, we propose using an attention mechanism to capture the impact of each user in a group. Specifically, our model automatically learns the influence weight of each user in a group and recommends items to the group based on its members' weighted preferences. We conduct extensive experiments on four datasets. Our model significantly outperforms baseline methods and shows promising results in applying deep learning to the group recommendation problem.