Towards Robust Spatio-Temporal Auto-Regressive Prediction: Adams-Bashforth Time Integration with Adaptive Multi-Step Rollout

This study addresses the critical challenge of error accumulation in spatio-temporal auto-regressive predictions within scientific machine learning models by introducing innovative temporal integration schemes and adaptive multi-step rollout strategies. We present a comprehensive analysis of time integration methods, highlighting the adaptation of the two-step Adams-Bashforth scheme to enhance long-term prediction robustness in auto-regressive models. Additionally, we improve temporal prediction accuracy through a multi-step rollout strategy that incorporates multiple future time steps during training, supported by three newly proposed approaches that dynamically adjust the importance of each future step. By integrating the Adams-Bashforth scheme with adaptive multi-step strategies, our graph neural network-based auto-regressive model accurately predicts 350 future time steps, even under practical constraints such as limited training data and minimal model capacity -- achieving an error of only 1.6% compared to the vanilla auto-regressive approach. Moreover, our framework demonstrates an 83% improvement in rollout performance over the standard noise injection method, a standard technique for enhancing long-term rollout performance. Its effectiveness is further validated in more challenging scenarios with truncated meshes, showcasing its adaptability and robustness in practical applications. This work introduces a versatile framework for robust long-term spatio-temporal auto-regressive predictions, effectively mitigating error accumulation across various model types and engineering discipline.

Transformer-Based Fault-Tolerant Control for Fixed-Wing UAVs Using Knowledge Distillation and In-Context Adaptation

This study presents a transformer-based approach for fault-tolerant control in fixed-wing Unmanned Aerial Vehicles (UAVs), designed to adapt in real time to dynamic changes caused by structural damage or actuator failures. Unlike traditional Flight Control Systems (FCSs) that rely on classical control theory and struggle under severe alterations in dynamics, our method directly maps outer-loop reference values -- altitude, heading, and airspeed -- into control commands using the in-context learning and attention mechanisms of transformers, thus bypassing inner-loop controllers and fault-detection layers. Employing a teacher-student knowledge distillation framework, the proposed approach trains a student agent with partial observations by transferring knowledge from a privileged expert agent with full observability, enabling robust performance across diverse failure scenarios. Experimental results demonstrate that our transformer-based controller outperforms industry-standard FCS and state-of-the-art reinforcement learning (RL) methods, maintaining high tracking accuracy and stability in nominal conditions and extreme failure cases, highlighting its potential for enhancing UAV operational safety and reliability.

Navigation in a simplified Urban Flow through Deep Reinforcement Learning

The increasing number of unmanned aerial vehicles (UAVs) in urban environments requires a strategy to minimize their environmental impact, both in terms of energy efficiency and noise reduction. In order to reduce these concerns, novel strategies for developing prediction models and optimization of flight planning, for instance through deep reinforcement learning (DRL), are needed. Our goal is to develop DRL algorithms capable of enabling the autonomous navigation of UAVs in urban environments, taking into account the presence of buildings and other UAVs, optimizing the trajectories in order to reduce both energetic consumption and noise. This is achieved using fluid-flow simulations which represent the environment in which UAVs navigate and training the UAV as an agent interacting with an urban environment. In this work, we consider a domain domain represented by a two-dimensional flow field with obstacles, ideally representing buildings, extracted from a three-dimensional high-fidelity numerical simulation. The presented methodology, using PPO+LSTM cells, was validated by reproducing a simple but fundamental problem in navigation, namely the Zermelo's problem, which deals with a vessel navigating in a turbulent flow, travelling from a starting point to a target location, optimizing the trajectory. The current method shows a significant improvement with respect to both a simple PPO and a TD3 algorithm, with a success rate (SR) of the PPO+LSTM trained policy of 98.7%, and a crash rate (CR) of 0.1%, outperforming both PPO (SR = 75.6%, CR=18.6%) and TD3 (SR=77.4% and CR=14.5%). This is the first step towards DRL strategies which will guide UAVs in a three-dimensional flow field using real-time signals, making the navigation efficient in terms of flight time and avoiding damages to the vehicle.

Additive-feature-attribution methods: a review on explainable artificial intelligence for fluid dynamics and heat transfer

The use of data-driven methods in fluid mechanics has surged dramatically in recent years due to their capacity to adapt to the complex and multi-scale nature of turbulent flows, as well as to detect patterns in large-scale simulations or experimental tests. In order to interpret the relationships generated in the models during the training process, numerical attributions need to be assigned to the input features. One important example are the additive-feature-attribution methods. These explainability methods link the input features with the model prediction, providing an interpretation based on a linear formulation of the models. The SHapley Additive exPlanations (SHAP values) are formulated as the only possible interpretation that offers a unique solution for understanding the model. In this manuscript, the additive-feature-attribution methods are presented, showing four common implementations in the literature: kernel SHAP, tree SHAP, gradient SHAP, and deep SHAP. Then, the main applications of the additive-feature-attribution methods are introduced, dividing them into three main groups: turbulence modeling, fluid-mechanics fundamentals, and applied problems in fluid dynamics and heat transfer. This review shows thatexplainability techniques, and in particular additive-feature-attribution methods, are crucial for implementing interpretable and physics-compliant deep-learning models in the fluid-mechanics field.

Inverse Problems with Diffusion Models: A MAP Estimation Perspective

Inverse problems have many applications in science and engineering. In Computer vision, several image restoration tasks such as inpainting, deblurring, and super-resolution can be formally modeled as inverse problems. Recently, methods have been developed for solving inverse problems that only leverage a pre-trained unconditional diffusion model and do not require additional task-specific training. In such methods, however, the inherent intractability of determining the conditional score function during the reverse diffusion process poses a real challenge, leaving the methods to settle with an approximation instead, which affects their performance in practice. Here, we propose a MAP estimation framework to model the reverse conditional generation process of a continuous time diffusion model as an optimization process of the underlying MAP objective, whose gradient term is tractable. In theory, the proposed framework can be applied to solve general inverse problems using gradient-based optimization methods. However, given the highly non-convex nature of the loss objective, finding a perfect gradient-based optimization algorithm can be quite challenging, nevertheless, our framework offers several potential research directions. We use our proposed formulation and develop empirically effective algorithms for solving noiseless and noisy image inpainting tasks. We validate our proposed algorithms with extensive experiments across diverse mask settings.

Advanced deep-reinforcement-learning methods for flow control: group-invariant and positional-encoding networks improve learning speed and quality

Flow control is key to maximize energy efficiency in a wide range of applications. However, traditional flow-control methods face significant challenges in addressing non-linear systems and high-dimensional data, limiting their application in realistic energy systems. This study advances deep-reinforcement-learning (DRL) methods for flow control, particularly focusing on integrating group-invariant networks and positional encoding into DRL architectures. Our methods leverage multi-agent reinforcement learning (MARL) to exploit policy invariance in space, in combination with group-invariant networks to ensure local symmetry invariance. Additionally, a positional encoding inspired by the transformer architecture is incorporated to provide location information to the agents, mitigating action constraints from strict invariance. The proposed methods are verified using a case study of Rayleigh-B\'enard convection, where the goal is to minimize the Nusselt number Nu. The group-invariant neural networks (GI-NNs) show faster convergence compared to the base MARL, achieving better average policy performance. The GI-NNs not only cut DRL training time in half but also notably enhance learning reproducibility. Positional encoding further enhances these results, effectively reducing the minimum Nu and stabilizing convergence. Interestingly, group invariant networks specialize in improving learning speed and positional encoding specializes in improving learning quality. These results demonstrate that choosing a suitable feature-representation method according to the purpose as well as the characteristics of each control problem is essential. We believe that the results of this study will not only inspire novel DRL methods with invariant and unique representations, but also provide useful insights for industrial applications.

Revisiting Score Function Estimators for $k$-Subset Sampling

Are score function estimators an underestimated approach to learning with $k$-subset sampling? Sampling $k$-subsets is a fundamental operation in many machine learning tasks that is not amenable to differentiable parametrization, impeding gradient-based optimization. Prior work has focused on relaxed sampling or pathwise gradient estimators. Inspired by the success of score function estimators in variational inference and reinforcement learning, we revisit them within the context of $k$-subset sampling. Specifically, we demonstrate how to efficiently compute the $k$-subset distribution's score function using a discrete Fourier transform, and reduce the estimator's variance with control variates. The resulting estimator provides both exact samples and unbiased gradient estimates while also applying to non-differentiable downstream models, unlike existing methods. Experiments in feature selection show results competitive with current methods, despite weaker assumptions.

AI in Space for Scientific Missions: Strategies for Minimizing Neural-Network Model Upload

Artificial Intelligence (AI) has the potential to revolutionize space exploration by delegating several spacecraft decisions to an onboard AI instead of relying on ground control and predefined procedures. It is likely that there will be an AI/ML Processing Unit onboard the spacecraft running an inference engine. The neural-network will have pre-installed parameters that can be updated onboard by uploading, by telecommands, parameters obtained by training on the ground. However, satellite uplinks have limited bandwidth and transmissions can be costly. Furthermore, a mission operating with a suboptimal neural network will miss out on valuable scientific data. Smaller networks can thereby decrease the uplink cost, while increasing the value of the scientific data that is downloaded. In this work, we evaluate and discuss the use of reduced-precision and bare-minimum neural networks to reduce the time for upload. As an example of an AI use case, we focus on the NASA's Magnetosperic MultiScale (MMS) mission. We show how an AI onboard could be used in the Earth's magnetosphere to classify data to selectively downlink higher value data or to recognize a region-of-interest to trigger a burst-mode, collecting data at a high-rate. Using a simple filtering scheme and algorithm, we show how the start and end of a region-of-interest can be detected in on a stream of classifications. To provide the classifications, we use an established Convolutional Neural Network (CNN) trained to an accuracy >94%. We also show how the network can be reduced to a single linear layer and trained to the same accuracy as the established CNN. Thereby, reducing the overall size of the model by up to 98.9%. We further show how each network can be reduced by up to 75% of its original size, by using lower-precision formats to represent the network parameters, with a change in accuracy of less than 0.6 percentage points.

Enhancing Graph U-Nets for Mesh-Agnostic Spatio-Temporal Flow Prediction

This study aims to overcome the conventional deep-learning approaches based on convolutional neural networks, whose applicability to complex geometries and unstructured meshes is limited due to their inherent mesh dependency. We propose novel approaches to improve mesh-agnostic spatio-temporal prediction of transient flow fields using graph U-Nets, enabling accurate prediction on diverse mesh configurations. Key enhancements to the graph U-Net architecture, including the Gaussian mixture model convolutional operator and noise injection approaches, provide increased flexibility in modeling node dynamics: the former reduces prediction error by 95\% compared to conventional convolutional operators, while the latter improves long-term prediction robustness, resulting in an error reduction of 86\%. We also investigate transductive and inductive-learning perspectives of graph U-Nets with proposed improvements. In the transductive setting, they effectively predict quantities for unseen nodes within the trained graph. In the inductive setting, they successfully perform in mesh scenarios with different vortex-shedding periods, showing 98\% improvement in predicting the future flow fields compared to a model trained without the inductive settings. It is found that graph U-Nets without pooling operations, i.e. without reducing and restoring the node dimensionality of the graph data, perform better in inductive settings due to their ability to learn from the detailed structure of each graph. Meanwhile, we also discover that the choice of normalization technique significantly impacts graph U-Net performance.

Opportunities for machine learning in scientific discovery

Technological advancements have substantially increased computational power and data availability, enabling the application of powerful machine-learning (ML) techniques across various fields. However, our ability to leverage ML methods for scientific discovery, {\it i.e.} to obtain fundamental and formalized knowledge about natural processes, is still in its infancy. In this review, we explore how the scientific community can increasingly leverage ML techniques to achieve scientific discoveries. We observe that the applicability and opportunity of ML depends strongly on the nature of the problem domain, and whether we have full ({\it e.g.}, turbulence), partial ({\it e.g.}, computational biochemistry), or no ({\it e.g.}, neuroscience) {\it a-priori} knowledge about the governing equations and physical properties of the system. Although challenges remain, principled use of ML is opening up new avenues for fundamental scientific discoveries. Throughout these diverse fields, there is a theme that ML is enabling researchers to embrace complexity in observational data that was previously intractable to classic analysis and numerical investigations.