Advanced computational methods are being actively sought for addressing the challenges associated with discovery and development of new combinatorial material such as formulations. A widely adopted approach involves domain informed high-throughput screening of individual components that can be combined into a formulation. This manages to accelerate the discovery of new compounds for a target application but still leave the process of identifying the right 'formulation' from the shortlisted chemical space largely a laboratory experiment-driven process. We report a deep learning model, Formulation Graph Convolution Network (F-GCN), that can map structure-composition relationship of the individual components to the property of liquid formulation as whole. Multiple GCNs are assembled in parallel that featurize formulation constituents domain-intuitively on the fly. The resulting molecular descriptors are scaled based on respective constituent's molar percentage in the formulation, followed by formalizing into a combined descriptor that represents a complete formulation to an external learning architecture. The use case of proposed formulation learning model is demonstrated for battery electrolytes by training and testing it on two exemplary datasets representing electrolyte formulations vs battery performance -- one dataset is sourced from literature about Li/Cu half-cells, while the other is obtained by lab-experiments related to lithium-iodide full-cell chemistry. The model is shown to predict the performance metrics like Coulombic Efficiency (CE) and specific capacity of new electrolyte formulations with lowest reported errors. The best performing F-GCN model uses molecular descriptors derived from molecular graphs that are informed with HOMO-LUMO and electric moment properties of the molecules using a knowledge transfer technique.

Spontaneous self-organization is ubiquitous in systems far from thermodynamic equilibrium. While organized structures that emerge dominate transport properties, universal representations that identify and describe these key objects remain elusive. Here, we introduce a theoretically-grounded framework for describing emergent organization that, via data-driven algorithms, is constructive in practice. Its building blocks are spacetime lightcones that embody how information propagates across a system through local interactions. We show that predictive equivalence classes of lightcones -- local causal states -- capture organized behaviors and coherent structures in complex spatiotemporal systems. Employing an unsupervised physics-informed machine learning algorithm and a high-performance computing implementation, we demonstrate automatically discovering coherent structures in two real world domain science problems. We show that local causal states identify vortices and track their power-law decay behavior in two-dimensional fluid turbulence. We then show how to detect and track familiar extreme weather events -- hurricanes and atmospheric rivers -- and discover other novel coherent structures associated with precipitation extremes in high-resolution climate data at the grid-cell level.

Human-robot collaborative disassembly is an emerging trend in the sustainable recycling process of electronic and mechanical products. It requires the use of advanced technologies to assist workers in repetitive physical tasks and deal with creaky and potentially damaged components. Nevertheless, when disassembling worn-out or damaged components, unexpected robot behaviors may emerge, so harmless and symbiotic physical interaction with humans and the environment becomes paramount. This work addresses this challenge at the control level by ensuring safe and passive behaviors in unplanned interactions and contact losses. The proposed algorithm capitalizes on an energy-aware Cartesian impedance controller, which features energy scaling and damping injection, and an augmented energy tank, which limits the power flow from the controller to the robot. The controller is evaluated in a real-world flawed unscrewing task with a Franka Emika Panda and is compared to a standard impedance controller and a hybrid force-impedance controller. The results demonstrate the high potential of the algorithm in human-robot collaborative disassembly tasks.

This article presents a comprehensive review of the Active Simultaneous Localization and Mapping (A-SLAM) research conducted over the past decade. It explores the formulation, applications, and methodologies employed in A-SLAM, particularly in trajectory generation and control-action selection, drawing on concepts from Information Theory (IT) and the Theory of Optimal Experimental Design (TOED). This review includes both qualitative and quantitative analyses of various approaches, deployment scenarios, configurations, path-planning methods, and utility functions within A-SLAM research. Furthermore, this article introduces a novel analysis of Active Collaborative SLAM (AC-SLAM), focusing on collaborative aspects within SLAM systems. It includes a thorough examination of collaborative parameters and approaches, supported by both qualitative and statistical assessments. This study also identifies limitations in the existing literature and suggests potential avenues for future research. This survey serves as a valuable resource for researchers seeking insights into A-SLAM methods and techniques, offering a current overview of A-SLAM formulation.

The growing penetration of intermittent, renewable generation in US power grids, especially wind and solar generation, results in increased operational uncertainty. In that context, accurate forecasts are critical, especially for wind generation, which exhibits large variability and is historically harder to predict. To overcome this challenge, this work proposes a novel Bundle-Predict-Reconcile (BPR) framework that integrates asset bundling, machine learning, and forecast reconciliation techniques. The BPR framework first learns an intermediate hierarchy level (the bundles), then predicts wind power at the asset, bundle, and fleet level, and finally reconciles all forecasts to ensure consistency. This approach effectively introduces an auxiliary learning task (predicting the bundle-level time series) to help the main learning tasks. The paper also introduces new asset-bundling criteria that capture the spatio-temporal dynamics of wind power time series. Extensive numerical experiments are conducted on an industry-size dataset of 283 wind farms in the MISO footprint. The experiments consider short-term and day-ahead forecasts, and evaluates a large variety of forecasting models that include weather predictions as covariates. The results demonstrate the benefits of BPR, which consistently and significantly improves forecast accuracy over baselines, especially at the fleet level.

Differential Dynamic Programming (DDP) is an efficient computational tool for solving nonlinear optimal control problems. It was originally designed as a single shooting method and thus is sensitive to the initial guess supplied. This work considers the extension of DDP to multiple shooting (MS), improving its robustness to initial guesses. A novel derivation is proposed that accounts for the defect between shooting segments during the DDP backward pass, while still maintaining quadratic convergence locally. The derivation enables unifying multiple previous MS algorithms, and opens the door to many smaller algorithmic improvements. A penalty method is introduced to strategically control the step size, further improving the convergence performance. An adaptive merit function and a more reliable acceptance condition are employed for globalization. The effects of these improvements are benchmarked for trajectory optimization with a quadrotor, an acrobot, and a manipulator. MS-DDP is also demonstrated for use in Model Predictive Control (MPC) for dynamic jumping with a quadruped robot, showing its benefits over a single shooting approach.

Recent literature has explored various ways to improve soft sensors using learning algorithms with transferability. Broadly put, the performance of a soft sensor may be strengthened when it is learned by solving multiple tasks. The usefulness of transferability depends on how strongly related the devised learning tasks are. A particularly relevant case for transferability, is when a soft sensor is to be developed for a process of which there are many realizations, e.g. system or device with many implementations from which data is available. Then, each realization presents a soft sensor learning task, and it is reasonable to expect that the different tasks are strongly related. Applying transferability in this setting leads to what we call multi-unit soft sensing, where a soft sensor models a process by learning from data from all of its realizations. This paper explores the learning abilities of a multi-unit soft sensor, which is formulated as a hierarchical model and implemented using a deep neural network. In particular, we investigate how well the soft sensor generalizes as the number of units increase. Using a large industrial dataset, we demonstrate that, when the soft sensor is learned from a sufficient number of tasks, it permits few-shot learning on data from new units. Surprisingly, regarding the difficulty of the task, few-shot learning on 1-3 data points often leads to a high performance on new units.

Large datasets, such as LAION-5B, contain a diverse distribution of images shared online. However, extraction of domain-specific subsets of large image corpora is challenging. The extraction approach based on an anchor dataset, combined with further filtering, is proposed here and demonstrated for the domain of satellite imagery. This results in the release of LAION-EO, a dataset sourced from the web containing pairs of text and satellite images in high (pixel-wise) resolution. The paper outlines the acquisition procedure as well as some of the features of the dataset.

The explosion in the performance of Machine Learning (ML) and the potential of its applications are strongly encouraging us to consider its use in industrial systems, including for critical functions such as decision-making in autonomous systems. While the AI community is well aware of the need to ensure the trustworthiness of AI-based applications, it is still leaving too much to one side the issue of safety and its corollary, regulation and standards, without which it is not possible to certify any level of safety, whether the systems are slightly or very critical.The process of developing and qualifying safety-critical software and systems in regulated industries such as aerospace, nuclear power stations, railways or automotive industry has long been well rationalized and mastered. They use well-defined standards, regulatory frameworks and processes, as well as formal techniques to assess and demonstrate the quality and safety of the systems and software they develop. However, the low level of formalization of specifications and the uncertainties and opacity of machine learning-based components make it difficult to validate and verify them using most traditional critical systems engineering methods. This raises the question of qualification standards, and therefore of regulations adapted to AI. With the AI Act, the European Commission has laid the foundations for moving forward and building solid approaches to the integration of AI-based applications that are safe, trustworthy and respect European ethical values. The question then becomes "How can we rise to the challenge of certification and propose methods and tools for trusted artificial intelligence?"

We present a generalized linear structural causal model, coupled with a novel data-adaptive linear regularization, to recover causal directed acyclic graphs (DAGs) from time series. By leveraging a recently developed stochastic monotone Variational Inequality (VI) formulation, we cast the causal discovery problem as a general convex optimization. Furthermore, we develop a non-asymptotic recovery guarantee and quantifiable uncertainty by solving a linear program to establish confidence intervals for a wide range of non-linear monotone link functions. We validate our theoretical results and show the competitive performance of our method via extensive numerical experiments. Most importantly, we demonstrate the effectiveness of our approach in recovering highly interpretable causal DAGs over Sepsis Associated Derangements (SADs) while achieving comparable prediction performance to powerful ``black-box'' models such as XGBoost. Thus, the future adoption of our proposed method to conduct continuous surveillance of high-risk patients by clinicians is much more likely.