In diffraction-based crystal structure analysis, thermal ellipsoids, quantified via Anisotropic Displacement Parameters (ADPs), are critical yet challenging to determine. ADPs capture atomic vibrations, reflecting thermal and structural properties, but traditional computation is often expensive. This paper introduces CartNet, a novel graph neural network (GNN) for efficiently predicting crystal properties by encoding atomic geometry into Cartesian coordinates alongside the crystal temperature. CartNet integrates a neighbour equalization technique to emphasize covalent and contact interactions, and a Cholesky-based head to ensure valid ADP predictions. We also propose a rotational SO(3) data augmentation strategy during training to handle unseen orientations. An ADP dataset with over 200,000 experimental crystal structures from the Cambridge Structural Database (CSD) was curated to validate the approach. CartNet significantly reduces computational costs and outperforms existing methods in ADP prediction by 10.87%, while delivering a 34.77% improvement over theoretical approaches. We further evaluated CartNet on other datasets covering formation energy, band gap, total energy, energy above the convex hull, bulk moduli, and shear moduli, achieving 7.71% better results on the Jarvis Dataset and 13.16% on the Materials Project Dataset. These gains establish CartNet as a state-of-the-art solution for diverse crystal property predictions. Project website and online demo: https://www.ee.ub.edu/cartnet

Modeling detector response is a key challenge in time projection chambers. We cast this problem as an unpaired point cloud translation task, between data collected from simulations and from experimental runs. Effective translation can assist with both noise rejection and the construction of high-fidelity simulators. Building on recent work in diffusion probabilistic models, we present a novel framework for performing this mapping. We demonstrate the success of our approach in both synthetic domains and in data sourced from the Active-Target Time Projection Chamber.

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.

Reducing CO$_2$ emissions is crucial to mitigating climate change. Carbon Capture and Storage (CCS) is one of the few technologies capable of achieving net-negative CO$_2$ emissions. However, predicting fluid flow patterns in CCS remains challenging due to uncertainties in CO$_2$ plume dynamics and reservoir properties. Building on existing seismic imaging methods like the Joint Recovery Method (JRM), which lacks uncertainty quantification, we propose the Probabilistic Joint Recovery Method (pJRM). By estimating posterior distributions across surveys using a shared generative model, pJRM provides uncertainty information to improve risk assessment in CCS projects.

Large language models (LLMs) are vulnerable to universal jailbreaks--prompting strategies that systematically bypass model safeguards and enable users to carry out harmful processes that require many model interactions, like manufacturing illegal substances at scale. To defend against these attacks, we introduce Constitutional Classifiers: safeguards trained on synthetic data, generated by prompting LLMs with natural language rules (i.e., a constitution) specifying permitted and restricted content. In over 3,000 estimated hours of red teaming, no red teamer found a universal jailbreak that could extract information from an early classifier-guarded LLM at a similar level of detail to an unguarded model across most target queries. On automated evaluations, enhanced classifiers demonstrated robust defense against held-out domain-specific jailbreaks. These classifiers also maintain deployment viability, with an absolute 0.38% increase in production-traffic refusals and a 23.7% inference overhead. Our work demonstrates that defending against universal jailbreaks while maintaining practical deployment viability is tractable.

Intelligent transportation systems have recently emerged to address the growing interest for safer, more efficient, and sustainable transportation solutions. In this direction, this paper presents distributed algorithms for control and optimization over vehicular networks. First, we formulate the autonomous vehicle platooning framework based on model-predictive-control (MPC) strategies and present its objective optimization as a cooperative quadratic cost function. Then, we propose a distributed algorithm to locally optimize this objective at every vehicle subject to data quantization over the communication network of vehicles. In contrast to most existing literature that assumes ideal communication channels, log-scale data quantization over the network is addressed in this work, which is more realistic and practical. In particular, we show by simulation that the proposed log-quantized algorithm reaches optimal convergence with less residual and optimality gap. This outperforms the existing literature considering uniform quantization which leads to a large optimality gap and residual.

Intelligent transportation systems (ITS) aim to advance innovative strategies relating to different modes of transport, traffic management, and autonomous vehicles. This paper studies the platoon of connected and autonomous vehicles (CAV) and proposes a distributed observer to track the state of the CAV dynamics. First, we model the CAV dynamics via an LTI interconnected system. Then, a consensus-based strategy is proposed to infer the state of the CAV dynamics based on local information exchange over the communication network of vehicles. A linear-matrix-inequality (LMI) technique is adopted for the block-diagonal observer gain design such that this gain is associated in a distributed way and locally to every vehicle. The distributed observer error dynamics is then shown to follow the structure of the Kronecker matrix product of the system dynamics and the adjacency matrix of the CAV network. The notions of survivable network design and redundant observer scheme are further discussed in the paper to address resilience to link and node failure. Finally, we verify our theoretical contributions via numerical simulations.

The goal of offline model-based optimization (MBO) is to propose new designs that maximize a reward function given only an offline dataset. However, an important desiderata is to also propose a diverse set of final candidates that capture many optimal and near-optimal design configurations. We propose Diversity in Adversarial Model-based Optimization (DynAMO) as a novel method to introduce design diversity as an explicit objective into any MBO problem. Our key insight is to formulate diversity as a distribution matching problem where the distribution of generated designs captures the inherent diversity contained within the offline dataset. Extensive experiments spanning multiple scientific domains show that DynAMO can be used with common optimization methods to significantly improve the diversity of proposed designs while still discovering high-quality candidates.

Multi-access edge computing (MEC) technology is a promising solution to assist power-constrained IoT devices by providing additional computing resources for time-sensitive tasks. In this paper, we consider the problem of optimal task offloading in MEC systems with due consideration of the timeliness and scalability issues under two scenarios of equitable and priority access to the edge server (ES). In the first scenario, we consider a MEC system consisting of $N$ devices assisted by one ES, where the devices can split task execution between a local processor and the ES, with equitable access to the ES. In the second scenario, we consider a MEC system consisting of one primary user, $N$ secondary users and one ES. The primary user has priority access to the ES while the secondary users have equitable access to the ES amongst themselves. In both scenarios, due to the power consumption associated with utilizing the local resource and task offloading, the devices must optimize their actions. Additionally, since the ES is a shared resource, other users' offloading activity serves to increase latency incurred by each user. We thus model both scenarios using a non-cooperative game framework. However, the presence of a large number of users makes it nearly impossible to compute the equilibrium offloading policies for each user, which would require a significant information exchange overhead between users. Thus, to alleviate such scalability issues, we invoke the paradigm of mean-field games to compute approximate Nash equilibrium policies for each user using their local information, and further study the trade-offs between increasing information freshness and reducing power consumption for each user. Using numerical evaluations, we show that our approach can recover the offloading trends displayed under centralized solutions, and provide additional insights into the results obtained.

Quadrotors can carry slung loads to hard-to-reach locations at high speed. Since a single quadrotor has limited payload capacities, using a team of quadrotors to collaboratively manipulate a heavy object is a scalable and promising solution. However, existing control algorithms for multi-lifting systems only enable low-speed and low-acceleration operations due to the complex dynamic coupling between quadrotors and the load, limiting their use in time-critical missions such as search and rescue. In this work, we present a solution to significantly enhance the agility of cable-suspended multi-lifting systems. Unlike traditional cascaded solutions, we introduce a trajectory-based framework that solves the whole-body kinodynamic motion planning problem online, accounting for the dynamic coupling effects and constraints between the quadrotors and the load. The planned trajectory is provided to the quadrotors as a reference in a receding-horizon fashion and is tracked by an onboard controller that observes and compensates for the cable tension. Real-world experiments demonstrate that our framework can achieve at least eight times greater acceleration than state-of-the-art methods to follow agile trajectories. Our method can even perform complex maneuvers such as flying through narrow passages at high speed. Additionally, it exhibits high robustness against load uncertainties and does not require adding any sensors to the load, demonstrating strong practicality.