Data over non-Euclidean manifolds, often discretized as surface meshes, naturally arise in computer graphics and biological and physical systems. In particular, solutions to partial differential equations (PDEs) over manifolds depend critically on the underlying geometry. While graph neural networks have been successfully applied to PDEs, they do not incorporate surface geometry and do not consider local gauge symmetries of the manifold. Alternatively, recent works on gauge equivariant convolutional and attentional architectures on meshes leverage the underlying geometry but underperform in modeling surface PDEs with complex nonlinear dynamics. To address these issues, we introduce a new gauge equivariant architecture using nonlinear message passing. Our novel architecture achieves higher performance than either convolutional or attentional networks on domains with highly complex and nonlinear dynamics. However, similar to the non-mesh case, design trade-offs favor convolutional, attentional, or message passing networks for different tasks; we investigate in which circumstances our message passing method provides the most benefit.

Modern industrial facilities generate large volumes of raw sensor data during the production process. This data is used to monitor and control the processes and can be analyzed to detect and predict process abnormalities. Typically, the data has to be annotated by experts in order to be used in predictive modeling. However, manual annotation of large amounts of data can be difficult in industrial settings. In this paper, we propose SensorSCAN, a novel method for unsupervised fault detection and diagnosis, designed for industrial chemical process monitoring. We demonstrate our model's performance on two publicly available datasets of the Tennessee Eastman Process with various faults. The results show that our method significantly outperforms existing approaches (+0.2-0.3 TPR for a fixed FPR) and effectively detects most of the process faults without expert annotation. Moreover, we show that the model fine-tuned on a small fraction of labeled data nearly reaches the performance of a SOTA model trained on the full dataset. We also demonstrate that our method is suitable for real-world applications where the number of faults is not known in advance. The code is available at https://github.com/AIRI-Institute/sensorscan.

Assessing the environmental impact of the mineral extraction industry plays a critical role in understanding and mitigating the ecological consequences of extractive activities. This paper presents MineSegSAT, a model that presents a novel approach to predicting environmentally impacted areas of mineral extraction sites using the SegFormer deep learning segmentation architecture trained on Sentinel-2 data. The data was collected from non-overlapping regions over Western Canada in 2021 containing areas of land that have been environmentally impacted by mining activities that were identified from high-resolution satellite imagery in 2021. The SegFormer architecture, a state-of-the-art semantic segmentation framework, is employed to leverage its advanced spatial understanding capabilities for accurate land cover classification. We investigate the efficacy of loss functions including Dice, Tversky, and Lovasz loss respectively. The trained model was utilized for inference over the test region in the ensuing year to identify potential areas of expansion or contraction over these same periods. The Sentinel-2 data is made available on Amazon Web Services through a collaboration with Earth Daily Analytics which provides corrected and tiled analytics-ready data on the AWS platform. The model and ongoing API to access the data on AWS allow the creation of an automated tool to monitor the extent of disturbed areas surrounding known mining sites to ensure compliance with their environmental impact goals.

The reverse engineering of a complex mixture, regardless of its nature, has become significant today. Being able to quickly assess the potential toxicity of new commercial products in relation to the environment presents a genuine analytical challenge. The development of digital tools (databases, chemometrics, machine learning, etc.) and analytical techniques (Raman spectroscopy, NIR spectroscopy, mass spectrometry, etc.) will allow for the identification of potential toxic molecules. In this article, we use the example of detergent products, whose composition can prove dangerous to humans or the environment, necessitating precise identification and quantification for quality control and regulation purposes. The combination of various digital tools (spectral database, mixture database, experimental design, Chemometrics / Machine Learning algorithm{\ldots}) together with different sample preparation methods (raw sample, or several concentrated / diluted samples) Raman spectroscopy, has enabled the identification of the mixture's constituents and an estimation of its composition. Implementing such strategies across different analytical tools can result in time savings for pollutant identification and contamination assessment in various matrices. This strategy is also applicable in the industrial sector for product or raw material control, as well as for quality control purposes.

Domain adaptation aims to transfer the knowledge learned on (data-rich) source domains to (low-resource) target domains, and a popular method is invariant representation learning, which matches and aligns the data distributions on the feature space. Although this method is studied extensively and applied on classification and regression problems, its adoption on ranking problems is sporadic, and the few existing implementations lack theoretical justifications. This paper revisits invariant representation learning for ranking. Upon reviewing prior work, we found that they implement what we call item-level alignment, which aligns the distributions of the items being ranked from all lists in aggregate but ignores their list structure. However, the list structure should be leveraged, because it is intrinsic to ranking problems where the data and the metrics are defined and computed on lists, not the items by themselves. To close this discrepancy, we propose list-level alignment -- learning domain-invariant representations at the higher level of lists. The benefits are twofold: it leads to the first domain adaptation generalization bound for ranking, in turn providing theoretical support for the proposed method, and it achieves better empirical transfer performance for unsupervised domain adaptation on ranking tasks, including passage reranking.

The digital twin concept represents an appealing opportunity to advance condition-based and predictive maintenance paradigms for civil engineering systems, thus allowing reduced lifecycle costs, increased system safety, and increased system availability. This work proposes a predictive digital twin approach to the health monitoring, maintenance, and management planning of civil engineering structures. The asset-twin coupled dynamical system is encoded employing a probabilistic graphical model, which allows all relevant sources of uncertainty to be taken into account. In particular, the time-repeating observations-to-decisions flow is modeled using a dynamic Bayesian network. Real-time structural health diagnostics are provided by assimilating sensed data with deep learning models. The digital twin state is continually updated in a sequential Bayesian inference fashion. This is then exploited to inform the optimal planning of maintenance and management actions within a dynamic decision-making framework. A preliminary offline phase involves the population of training datasets through a reduced-order numerical model and the computation of a health-dependent control policy. The strategy is assessed on two synthetic case studies, involving a cantilever beam and a railway bridge, demonstrating the dynamic decision-making capabilities of health-aware digital twins.

Advances in artificial intelligence are driven by technologies inspired by the brain, but these technologies are orders of magnitude less powerful and energy efficient than biological systems. Inspired by the nonlinear dynamics of neural networks, new unconventional computing hardware has emerged with the potential to exploit natural phenomena and gain efficiency, in a similar manner to biological systems. Physical reservoir computing demonstrates this with a variety of unconventional systems, from optical-based to memristive systems. Reservoir computers provide a nonlinear projection of the task input into a high-dimensional feature space by exploiting the system's internal dynamics. A trained readout layer then combines features to perform tasks, such as pattern recognition and time-series analysis. Despite progress, achieving state-of-the-art performance without external signal processing to the reservoir remains challenging. Here we perform an initial exploration of three magnetic materials in thin-film geometries via microscale simulation. Our results reveal that basic spin properties of magnetic films generate the required nonlinear dynamics and memory to solve machine learning tasks (although there would be practical challenges in exploiting these particular materials in physical implementations). The method of exploration can be applied to other materials, so this work opens up the possibility of testing different materials, from relatively simple (alloys) to significantly complex (antiferromagnetic reservoirs).

Highly articulated organisms serve as blueprints for incredibly dexterous mechanisms, but building similarly capable robotic counterparts has been hindered by the difficulties of developing electromechanical actuators with both the high strength and compactness of biological muscle. We develop a stackable electrostatic brake that has comparable specific tension and weight to that of muscles and integrate it into a robotic joint. Compared to electromechanical motors, our brake-equipped joint is four times lighter and one thousand times more power efficient while exerting similar holding torques. Our joint design enables a ten degree-of-freedom robot equipped with only one motor to manipulate multiple objects simultaneously. We also show that the use of brakes allows a two-fingered robot to perform in-hand re-positioning of an object 45% more quickly and with 53% lower positioning error than without brakes. Relative to fully actuated robots, our findings suggest that robots equipped with such electrostatic brakes will have lower weight, volume, and power consumption yet retain the ability to reach arbitrary joint configurations.

Transformer neural networks show promising capabilities, in particular for uses in materials analysis, design and manufacturing, including their capacity to work effectively with both human language, symbols, code, and numerical data. Here we explore the use of large language models (LLMs) as a tool that can support engineering analysis of materials, applied to retrieving key information about subject areas, developing research hypotheses, discovery of mechanistic relationships across disparate areas of knowledge, and writing and executing simulation codes for active knowledge generation based on physical ground truths. When used as sets of AI agents with specific features, capabilities, and instructions, LLMs can provide powerful problem solution strategies for applications in analysis and design problems. Our experiments focus on using a fine-tuned model, MechGPT, developed based on training data in the mechanics of materials domain. We first affirm how finetuning endows LLMs with reasonable understanding of domain knowledge. However, when queried outside the context of learned matter, LLMs can have difficulty to recall correct information. We show how this can be addressed using retrieval-augmented Ontological Knowledge Graph strategies that discern how the model understands what concepts are important and how they are related. Illustrated for a use case of relating distinct areas of knowledge - here, music and proteins - such strategies can also provide an interpretable graph structure with rich information at the node, edge and subgraph level. We discuss nonlinear sampling strategies and agent-based modeling applied to complex question answering, code generation and execution in the context of automated force field development from actively learned Density Functional Theory (DFT) modeling, and data analysis.

Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows. MLatom 3 is a program package designed to leverage the power of ML to enhance typical computational chemistry simulations and to create complex workflows. This open-source package provides plenty of choice to the users who can run simulations with the command line options, input files, or with scripts using MLatom as a Python package, both on their computers and on the online XACS cloud computing at XACScloud.com. Computational chemists can calculate energies and thermochemical properties, optimize geometries, run molecular and quantum dynamics, and simulate (ro)vibrational, one-photon UV/vis absorption, and two-photon absorption spectra with ML, quantum mechanical, and combined models. The users can choose from an extensive library of methods containing pre-trained ML models and quantum mechanical approximations such as AIQM1 approaching coupled-cluster accuracy. The developers can build their own models using various ML algorithms. The great flexibility of MLatom is largely due to the extensive use of the interfaces to many state-of-the-art software packages and libraries.