Scientific Machine Learning (SciML) is a recently emerged research field which combines physics-based and data-driven models for the numerical approximation of differential problems. Physics-based models rely on the physical understanding of the problem at hand, subsequent mathematical formulation, and numerical approximation. Data-driven models instead aim to extract relations between input and output data without arguing any causality principle underlining the available data distribution. In recent years, data-driven models have been rapidly developed and popularized. Such a diffusion has been triggered by a huge availability of data (the so-called big data), an increasingly cheap computing power, and the development of powerful machine learning algorithms. SciML leverages the physical awareness of physics-based models and, at the same time, the efficiency of data-driven algorithms. With SciML, we can inject physics and mathematical knowledge into machine learning algorithms. Yet, we can rely on data-driven algorithms' capability to discover complex and non-linear patterns from data and improve the descriptive capacity of physics-based models. After recalling the mathematical foundations of digital modelling and machine learning algorithms, and presenting the most popular machine learning architectures, we discuss the great potential of a broad variety of SciML strategies in solving complex problems governed by partial differential equations. Finally, we illustrate the successful application of SciML to the simulation of the human cardiac function, a field of significant socio-economic importance that poses numerous challenges on both the mathematical and computational fronts. The corresponding mathematical model is a complex system of non-linear ordinary and partial differential equations describing the electromechanics, valve dynamics, blood circulation, perfusion in the coronary tree, and torso potential. Despite the robustness and accuracy of physics-based models, certain aspects, such as unveiling constitutive laws for cardiac cells and myocardial material properties, as well as devising efficient reduced order models to dominate the extraordinary computational complexity, have been successfully tackled by leveraging data-driven models.

Particle filtering is a Bayesian inference method and a fundamental tool in state estimation for dynamic systems, but its effectiveness is often limited by the constraints of the initial prior distribution, a phenomenon we define as the Prior Boundary Phenomenon. This challenge arises when target states lie outside the prior's support, rendering traditional particle filtering methods inadequate for accurate estimation. Although techniques like unbounded priors and larger particle sets have been proposed, they remain computationally prohibitive and lack adaptability in dynamic scenarios. To systematically overcome these limitations, we propose the Diffusion-Enhanced Particle Filtering Framework, which introduces three key innovations: adaptive diffusion through exploratory particles, entropy-driven regularisation to prevent weight collapse, and kernel-based perturbations for dynamic support expansion. These mechanisms collectively enable particle filtering to explore beyond prior boundaries, ensuring robust state estimation for out-of-boundary targets.

Autoregressive and recurrent networks have achieved remarkable progress across various fields, from weather forecasting to molecular generation and Large Language Models. Despite their strong predictive capabilities, these models lack a rigorous framework for addressing uncertainty, which is key in scientific applications such as PDE solving, molecular generation and Machine Learning Force Fields. To address this shortcoming we present BARNN: a variational Bayesian Autoregressive and Recurrent Neural Network. BARNNs aim to provide a principled way to turn any autoregressive or recurrent model into its Bayesian version. BARNN is based on the variational dropout method, allowing to apply it to large recurrent neural networks as well. We also introduce a temporal version of the "Variational Mixtures of Posteriors" prior (tVAMP-prior) to make Bayesian inference efficient and well-calibrated. Extensive experiments on PDE modelling and molecular generation demonstrate that BARNN not only achieves comparable or superior accuracy compared to existing methods, but also excels in uncertainty quantification and modelling long-range dependencies.

Large language models (LLMs) have significantly facilitated human life, and prompt engineering has improved the efficiency of these models. However, recent years have witnessed a rise in prompt engineering-empowered attacks, leading to issues such as privacy leaks, increased latency, and system resource wastage. Though safety fine-tuning based methods with Reinforcement Learning from Human Feedback (RLHF) are proposed to align the LLMs, existing security mechanisms fail to cope with fickle prompt attacks, highlighting the necessity of performing security detection on prompts. In this paper, we jointly consider prompt security, service latency, and system resource optimization in Edge-Cloud LLM (EC-LLM) systems under various prompt attacks. To enhance prompt security, a vector-database-enabled lightweight attack detector is proposed. We formalize the problem of joint prompt detection, latency, and resource optimization into a multi-stage dynamic Bayesian game model. The equilibrium strategy is determined by predicting the number of malicious tasks and updating beliefs at each stage through Bayesian updates. The proposed scheme is evaluated on a real implemented EC-LLM system, and the results demonstrate that our approach offers enhanced security, reduces the service latency for benign users, and decreases system resource consumption compared to state-of-the-art algorithms.

They evaluate simple mass, under a Gaussian or uniform prior, gradient-free learning algorithms, such as the "Guess & of a region in neural network parameter space Check" optimizer which randomly samples parameters until corresponding to a particular behavior, such as it stumbles upon a network that achieves training loss achieving test loss below some threshold. When under some threshold, and find that these methods have the prior is uniform, this problem is equivalent similar generalization behavior to gradient descent, at least to measuring the volume of a region. We show on the very simple tasks they tested. Teney et al. (2024) empirically and theoretically that existing algorithms find that randomly initialized networks represent very simple for estimating volumes in parameter space functions, which would explain the simplicity bias of underestimate the true volume by millions of orders deep learning if SGD behaves similarly to Guess & Check. of magnitude. We find that this error can be dramatically reduced, but not entirely eliminated, Additionally, Mingard et al. (2021) provide evidence that with an importance sampling method using SGD may be an approximate Bayesian sampler, where the gradient information that is already provided prior distribution over functions is equal to the distribution by popular optimizers. The negative logarithm of over functions represented by randomly initialized networks.

In MOO, there is usually not a single optimal solution, but a range of so-called Pareto optimal or non-dominated Many real-world black-box optimization problems solutions with different trade-offs. A widely adopted approach have multiple conflicting objectives. Rather aims to search for a good representation of these than attempting to approximate the entire set of Pareto-optimal solutions by maximizing their hypervolume. Pareto-optimal solutions, interactive preference Two prominent methods stand out in this regard: ParEGO learning, i.e., optimization with a decision maker (Knowles, 2006), which employs random augmented Chebyshev in the loop, allows to focus the search on the scalarizations for optimization in each iteration, and most relevant subset. However, few previous studies expected hypervolume maximization (Yang et al., 2019; have exploited the fact that utility functions Daulton et al., 2020), which directly maximizes the hypervolume are usually monotonic.

Energy-based models (EBMs) offer a flexible framework for parameterizing probability distributions using neural networks. However, learning EBMs by exact maximum likelihood estimation (MLE) is generally intractable, due to the need to compute the partition function (normalization constant). In this paper, we propose a novel formulation for approximately learning probabilistic EBMs in combinatorially-large discrete spaces, such as sets or permutations. Our key idea is to jointly learn both an energy model and its log-partition, both parameterized as a neural network. Our approach not only provides a novel tractable objective criterion to learn EBMs by stochastic gradient descent (without relying on MCMC), but also a novel means to estimate the log-partition function on unseen data points. On the theoretical side, we show that our approach recovers the optimal MLE solution when optimizing in the space of continuous functions. Furthermore, we show that our approach naturally extends to the broader family of Fenchel-Young losses, allowing us to obtain the first tractable method for optimizing the sparsemax loss in combinatorially-large spaces. We demonstrate our approach on multilabel classification and label ranking.

We consider a teacher-student model of supervised learning with a fully-trained 2-layer neural network whose width $k$ and input dimension $d$ are large and proportional. We compute the Bayes-optimal generalisation error of the network for any activation function in the regime where the number of training data $n$ scales quadratically with the input dimension, i.e., around the interpolation threshold where the number of trainable parameters $kd+k$ and of data points $n$ are comparable. Our analysis tackles generic weight distributions. Focusing on binary weights, we uncover a discontinuous phase transition separating a "universal" phase from a "specialisation" phase. In the first, the generalisation error is independent of the weight distribution and decays slowly with the sampling rate $n/d^2$, with the student learning only some non-linear combinations of the teacher weights. In the latter, the error is weight distribution-dependent and decays faster due to the alignment of the student towards the teacher network. We thus unveil the existence of a highly predictive solution near interpolation, which is however potentially hard to find.

This paper considers the problem of estimating chirp parameters from a noisy mixture of chirps. While a rich body of work exists in this area, challenges remain when extending these techniques to chirps of higher order polynomials. We formulate this as a non-convex optimization problem and propose a modified Langevin Monte Carlo (LMC) sampler that exploits the average curvature of the objective function to reliably find the minimizer. Results show that our Curvature-guided LMC (CG-LMC) algorithm is robust and succeeds even in low SNR regimes, making it viable for practical applications.

Construction robotics increasingly relies on natural language processing for task execution, creating a need for robust methods to interpret commands in complex, dynamic environments. While existing research primarily focuses on what tasks robots should perform, less attention has been paid to how these tasks should be executed safely and efficiently. This paper presents a novel probabilistic framework that uses sentiment analysis from natural language commands to dynamically adjust robot navigation policies in construction environments. The framework leverages Building Information Modeling (BIM) data and natural language prompts to create adaptive navigation strategies that account for varying levels of environmental risk and uncertainty. We introduce an object-aware path planning approach that combines exponential potential fields with a grid-based representation of the environment, where the potential fields are dynamically adjusted based on the semantic analysis of user prompts. The framework employs Bayesian inference to consolidate multiple information sources: the static data from BIM, the semantic content of natural language commands, and the implied safety constraints from user prompts. We demonstrate our approach through experiments comparing three scenarios: baseline shortest-path planning, safety-oriented navigation, and risk-aware routing. Results show that our method successfully adapts path planning based on natural language sentiment, achieving a 50\% improvement in minimum distance to obstacles when safety is prioritized, while maintaining reasonable path lengths. Scenarios with contrasting prompts, such as "dangerous" and "safe", demonstrate the framework's ability to modify paths. This approach provides a flexible foundation for integrating human knowledge and safety considerations into construction robot navigation.