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Photovoltaic power forecasting (PVPF) is a critical area in time series forecasting (TSF), enabling the efficient utilization of solar energy. With advancements in machine learning and deep learning, various models have been applied to PVPF tasks. However, constructing an optimal predictive architecture for specific PVPF tasks remains challenging, as it requires cross-domain knowledge and significant labor costs. To address this challenge, we introduce AutoPV, a novel framework for the automated search and construction of PVPF models based on neural architecture search (NAS) technology. We develop a brand new NAS search space that incorporates various data processing techniques from state-of-the-art (SOTA) TSF models and typical PVPF deep learning models. The effectiveness of AutoPV is evaluated on diverse PVPF tasks using a dataset from the Daqing Photovoltaic Station in China. Experimental results demonstrate that AutoPV can complete the predictive architecture construction process in a relatively short time, and the newly constructed architecture is superior to SOTA predefined models. This work bridges the gap in applying NAS to TSF problems, assisting non-experts and industries in automatically designing effective PVPF models.

The development of Digital Twins (DTs) represents a transformative advance for simulating and optimizing complex systems in a controlled digital space. Despite their potential, the challenge of constructing DTs that accurately replicate and predict the dynamics of real-world systems remains substantial. This paper introduces an intelligent framework for the construction and evaluation of DTs, specifically designed to enhance the accuracy and utility of DTs in testing algorithmic performance. We propose a novel construction methodology that integrates deep learning-based policy gradient techniques to dynamically tune the DT parameters, ensuring high fidelity in the digital replication of physical systems. Moreover, the Mean STate Error (MSTE) is proposed as a robust metric for evaluating the performance of algorithms within these digital space. The efficacy of our framework is demonstrated through extensive simulations that show our DT not only accurately mirrors the physical reality but also provides a reliable platform for algorithm evaluation. This work lays a foundation for future research into DT technologies, highlighting pathways for both theoretical enhancements and practical implementations in various industries.

Machine learning models offer the capability to forecast future energy production or consumption and infer essential unknown variables from existing data. However, legal and policy constraints within specific energy sectors render the data sensitive, presenting technical hurdles in utilizing data from diverse sources. Therefore, we propose adopting a Swarm Learning (SL) scheme, which replaces the centralized server with a blockchain-based distributed network to address the security and privacy issues inherent in Federated Learning (FL)'s centralized architecture. Within this distributed Collaborative Learning framework, each participating organization governs nodes for inter-organizational communication. Devices from various organizations utilize smart contracts for parameter uploading and retrieval. Consensus mechanism ensures distributed consistency throughout the learning process, guarantees the transparent trustworthiness and immutability of parameters on-chain. The efficacy of the proposed framework is substantiated across three real-world energy series modeling scenarios with superior performance compared to Local Learning approaches, simultaneously emphasizing enhanced data security and privacy over Centralized Learning and FL method. Notably, as the number of data volume and the count of local epochs increases within a threshold, there is an improvement in model performance accompanied by a reduction in the variance of performance errors. Consequently, this leads to an increased stability and reliability in the outcomes produced by the model.

Maximizing storage performance in geological carbon storage (GCS) is crucial for commercial deployment, but traditional optimization demands resource-intensive simulations, posing computational challenges. This study introduces the multimodal latent dynamic (MLD) model, a deep learning framework for fast flow prediction and well control optimization in GCS. The MLD model includes a representation module for compressed latent representations, a transition module for system state evolution, and a prediction module for flow responses. A novel training strategy combining regression loss and joint-embedding consistency loss enhances temporal consistency and multi-step prediction accuracy. Unlike existing models, the MLD supports diverse input modalities, allowing comprehensive data interactions. The MLD model, resembling a Markov decision process (MDP), can train deep reinforcement learning agents, specifically using the soft actor-critic (SAC) algorithm, to maximize net present value (NPV) through continuous interactions. The approach outperforms traditional methods, achieving the highest NPV while reducing computational resources by over 60%. It also demonstrates strong generalization performance, providing improved decisions for new scenarios based on knowledge from previous ones.

The prediction of formation resistivity plays a crucial role in the evaluation of oil and gas reservoirs, identification and assessment of geothermal energy resources, groundwater detection and monitoring, and carbon capture and storage. However, traditional well logging techniques fail to measure accurate resistivity in cased boreholes, and the transient electromagnetic method for cased borehole resistivity logging encounters challenges of high-frequency disaster (the problem of inadequate learning by neural networks in high-frequency features) and noise interference, badly affecting accuracy. To address these challenges, frequency-aware framework and temporal anti-noise block are proposed to build frequency aware LSTM (FAL). The frequency-aware framework implements a dual-stream structure through wavelet transformation, allowing the neural network to simultaneously handle high-frequency and low-frequency flows of time-series data, thus avoiding high-frequency disaster. The temporal anti-noise block integrates multiple attention mechanisms and soft-threshold attention mechanisms, enabling the model to better distinguish noise from redundant features. Ablation experiments demonstrate that the frequency-aware framework and temporal anti-noise block contribute significantly to performance improvement. FAL achieves a 24.3% improvement in R2 over LSTM, reaching the highest value of 0.91 among all models. In robustness experiments, the impact of noise on FAL is approximately 1/8 of the baseline, confirming the noise resistance of FAL. The proposed FAL effectively reduces noise interference in predicting formation resistivity from cased transient electromagnetic well logging curves, better learns high-frequency features, and thereby enhances the prediction accuracy and noise resistance of the neural network model.

Photovoltaic (PV) power forecasting plays a crucial role in optimizing the operation and planning of PV systems, thereby enabling efficient energy management and grid integration. However, un certainties caused by fluctuating weather conditions and complex interactions between different variables pose significant challenges to accurate PV power forecasting. In this study, we propose PV-Client (Cross-variable Linear Integrated ENhanced Transformer for Photovoltaic power forecasting) to address these challenges and enhance PV power forecasting accuracy. PV-Client employs an ENhanced Transformer module to capture complex interactions of various features in PV systems, and utilizes a linear module to learn trend information in PV power. Diverging from conventional time series-based Transformer models that use cross-time Attention to learn dependencies between different time steps, the Enhanced Transformer module integrates cross-variable Attention to capture dependencies between PV power and weather factors. Furthermore, PV-Client streamlines the embedding and position encoding layers by replacing the Decoder module with a projection layer. Experimental results on three real-world PV power datasets affirm PV-Client's state-of-the-art (SOTA) performance in PV power forecasting. Specifically, PV-Client surpasses the second-best model GRU by 5.3% in MSE metrics and 0.9% in accuracy metrics at the Jingang Station. Similarly, PV-Client outperforms the second-best model SVR by 10.1% in MSE metrics and 0.2% in accuracy metrics at the Xinqingnian Station, and PV-Client exhibits superior performance compared to the second-best model SVR with enhancements of 3.4% in MSE metrics and 0.9% in accuracy metrics at the Hongxing Station.

Large-scale Vision-Language Models (VLMs) have demonstrated exceptional performance in natural vision tasks, motivating researchers across domains to explore domain-specific VLMs. However, the construction of powerful domain-specific VLMs demands vast amounts of annotated data, substantial electrical energy, and computing resources, primarily accessible to industry, yet hindering VLM research in academia. To address this challenge and foster sustainable and equitable VLM research, we present the Generalized Domain Prompt Learning (GDPL) framework. GDPL facilitates the transfer of VLMs' robust recognition capabilities from natural vision to specialized domains, without the need for extensive data or resources. By leveraging small-scale domain-specific foundation models and minimal prompt samples, GDPL empowers the language branch with domain knowledge through quaternion networks, uncovering cross-modal relationships between domain-specific vision features and natural vision-based contextual embeddings. Simultaneously, GDPL guides the vision branch into specific domains through hierarchical propagation of generated vision prompt features, grounded in well-matched vision-language relations. Furthermore, to fully harness the domain adaptation potential of VLMs, we introduce a novel low-rank adaptation approach. Extensive experiments across diverse domains like remote sensing, medical imaging, geology, Synthetic Aperture Radar, and fluid dynamics, validate the efficacy of GDPL, demonstrating its ability to achieve state-of-the-art domain recognition performance in a prompt learning paradigm. Our framework paves the way for sustainable and inclusive VLM research, transcending the barriers between academia and industry.

Equation discovery is aimed at directly extracting physical laws from data and has emerged as a pivotal research domain. Previous methods based on symbolic mathematics have achieved substantial advancements, but often require the design of implementation of complex algorithms. In this paper, we introduce a new framework that utilizes natural language-based prompts to guide large language models (LLMs) in automatically mining governing equations from data. Specifically, we first utilize the generation capability of LLMs to generate diverse equations in string form, and then evaluate the generated equations based on observations. In the optimization phase, we propose two alternately iterated strategies to optimize generated equations collaboratively. The first strategy is to take LLMs as a black-box optimizer and achieve equation self-improvement based on historical samples and their performance. The second strategy is to instruct LLMs to perform evolutionary operators for global search. Experiments are extensively conducted on both partial differential equations and ordinary differential equations. Results demonstrate that our framework can discover effective equations to reveal the underlying physical laws under various nonlinear dynamic systems. Further comparisons are made with state-of-the-art models, demonstrating good stability and usability. Our framework substantially lowers the barriers to learning and applying equation discovery techniques, demonstrating the application potential of LLMs in the field of knowledge discovery.

Enhancing the energy efficiency of buildings significantly relies on monitoring indoor ambient temperature. The potential limitations of conventional temperature measurement techniques, together with the omnipresence of smartphones, have redirected researchers'attention towards the exploration of phone-based ambient temperature estimation methods. However, existing phone-based methods face challenges such as insufficient privacy protection, difficulty in adapting models to various phones, and hurdles in obtaining enough labeled training data. In this study, we propose a distributed phone-based ambient temperature estimation system which enables collaboration among multiple phones to accurately measure the ambient temperature in different areas of an indoor space. This system also provides an efficient, cost-effective approach with a few-shot meta-learning module and an automated label generation module. It shows that with just 5 new training data points, the temperature estimation model can adapt to a new phone and reach a good performance. Moreover, the system uses crowdsourcing to generate accurate labels for all newly collected training data, significantly reducing costs. Additionally, we highlight the potential of incorporating federated learning into our system to enhance privacy protection. We believe this study can advance the practical application of phone-based ambient temperature measurement, facilitating energy-saving efforts in buildings.

We present an innovative of artificial intelligence with column chromatography, aiming to resolve inefficiencies and standardize data collection in chemical separation and purification domain. By developing an automated platform for precise data acquisition and employing advanced machine learning algorithms, we constructed predictive models to forecast key separation parameters, thereby enhancing the efficiency and quality of chromatographic processes. The application of transfer learning allows the model to adapt across various column specifications, broadening its utility. A novel metric, separation probability ($S_p$), quantifies the likelihood of effective compound separation, validated through experimental verification. This study signifies a significant step forward int the application of AI in chemical research, offering a scalable solution to traditional chromatography challenges and providing a foundation for future technological advancements in chemical analysis and purification., Comment: 22 pages, 5 Figures, Submitted to Nature Machine Intelligence

Adversarial training is often formulated as a min-max problem, however, concentrating only on the worst adversarial examples causes alternating repetitive confusion of the model, i.e., previously defended or correctly classified samples are not defensible or accurately classifiable in subsequent adversarial training. We characterize such non-ignorable samples as "hiders", which reveal the hidden high-risk regions within the secure area obtained through adversarial training and prevent the model from finding the real worst cases. We demand the model to prevent hiders when defending against adversarial examples for improving accuracy and robustness simultaneously. By rethinking and redefining the min-max optimization problem for adversarial training, we propose a generalized adversarial training algorithm called Hider-Focused Adversarial Training (HFAT). HFAT introduces the iterative evolution optimization strategy to simplify the optimization problem and employs an auxiliary model to reveal hiders, effectively combining the optimization directions of standard adversarial training and prevention hiders. Furthermore, we introduce an adaptive weighting mechanism that facilitates the model in adaptively adjusting its focus between adversarial examples and hiders during different training periods. We demonstrate the effectiveness of our method based on extensive experiments, and ensure that HFAT can provide higher robustness and accuracy.

Explainable artificial intelligence (XAI) aims to develop transparent explanatory approaches for "black-box" deep learning models. However,it remains difficult for existing methods to achieve the trade-off of the three key criteria in interpretability, namely, reliability, causality, and usability, which hinder their practical applications. In this paper, we propose a self-supervised automatic semantic interpretable explainable artificial intelligence (AS-XAI) framework, which utilizes transparent orthogonal embedding semantic extraction spaces and row-centered principal component analysis (PCA) for global semantic interpretation of model decisions in the absence of human interference, without additional computational costs. In addition, the invariance of filter feature high-rank decomposition is used to evaluate model sensitivity to different semantic concepts. Extensive experiments demonstrate that robust and orthogonal semantic spaces can be automatically extracted by AS-XAI, providing more effective global interpretability for convolutional neural networks (CNNs) and generating human-comprehensible explanations. The proposed approach offers broad fine-grained extensible practical applications, including shared semantic interpretation under out-of-distribution (OOD) categories, auxiliary explanations for species that are challenging to distinguish, and classification explanations from various perspectives.

Cloud types, as a type of meteorological data, are of particular significance for evaluating changes in rainfall, heatwaves, water resources, floods and droughts, food security and vegetation cover, as well as land use. In order to effectively utilize high-resolution geostationary observations, a knowledge-based data-driven (KBDD) framework for all-day identification of cloud types based on spectral information from Himawari-8/9 satellite sensors is designed. And a novel, simple and efficient network, named CldNet, is proposed. Compared with widely used semantic segmentation networks, including SegNet, PSPNet, DeepLabV3+, UNet, and ResUnet, our proposed model CldNet with an accuracy of 80.89+-2.18% is state-of-the-art in identifying cloud types and has increased by 32%, 46%, 22%, 2%, and 39%, respectively. With the assistance of auxiliary information (e.g., satellite zenith/azimuth angle, solar zenith/azimuth angle), the accuracy of CldNet-W using visible and near-infrared bands and CldNet-O not using visible and near-infrared bands on the test dataset is 82.23+-2.14% and 73.21+-2.02%, respectively. Meanwhile, the total parameters of CldNet are only 0.46M, making it easy for edge deployment. More importantly, the trained CldNet without any fine-tuning can predict cloud types with higher spatial resolution using satellite spectral data with spatial resolution 0.02{\deg}*0.02{\deg}, which indicates that CldNet possesses a strong generalization ability. In aggregate, the KBDD framework using CldNet is a highly effective cloud-type identification system capable of providing a high-fidelity, all-day, spatiotemporal cloud-type database for many climate assessment fields.

Global horizontal irradiance (GHI) plays a vital role in estimating solar energy resources, which are used to generate sustainable green energy. In order to estimate GHI with high spatial resolution, a quantitative irradiance estimation network, named QIENet, is proposed. Specifically, the temporal and spatial characteristics of remote sensing data of the satellite Himawari-8 are extracted and fused by recurrent neural network (RNN) and convolution operation, respectively. Not only remote sensing data, but also GHI-related time information (hour, day, and month) and geographical information (altitude, longitude, and latitude), are used as the inputs of QIENet. The satellite spectral channels B07 and B11 - B15 and time are recommended as model inputs for QIENet according to the spatial distributions of annual solar energy. Meanwhile, QIENet is able to capture the impact of various clouds on hourly GHI estimates. More importantly, QIENet does not overestimate ground observations and can also reduce RMSE by 27.51%/18.00%, increase R2 by 20.17%/9.42%, and increase r by 8.69%/3.54% compared with ERA5/NSRDB. Furthermore, QIENet is capable of providing a high-fidelity hourly GHI database with spatial resolution 0.02{\deg} * 0.02{\deg}(approximately 2km * 2km) for many applied energy fields.

Despite the remarkable strides made by AI-driven models in modern precipitation forecasting, these black-box models cannot inherently deepen the comprehension of underlying mechanisms. To address this limitation, we propose an AI-driven knowledge discovery framework known as genetic algorithm-geographic weighted regression (GA-GWR). Our approach seeks to unveil the explicit equations that govern the intricate relationship between precipitation patterns and terrain characteristics in regions marked by complex terrain. Through this AI-driven knowledge discovery, we uncover previously undisclosed explicit equations that shed light on the connection between terrain features and precipitation patterns. These equations demonstrate remarkable accuracy when applied to precipitation data, outperforming conventional empirical models. Notably, our research reveals that the parameters within these equations are dynamic, adapting to evolving climate patterns. Ultimately, the unveiled equations have practical applications, particularly in fine-scale downscaling for precipitation predictions using low-resolution future climate data. This capability offers invaluable insights into the anticipated changes in precipitation patterns across diverse terrains under future climate scenarios, which enhances our ability to address the challenges posed by contemporary climate science.

Computational solid mechanics has become an indispensable approach in engineering, and numerical investigation of fracture in composites is essential as composites are widely used in structural applications. Crack evolution in composites is the bridge to elucidate the relationship between the microstructure and fracture performance, but crack-based finite element methods are computationally expensive and time-consuming, limiting their application in computation-intensive scenarios. Here we propose a deep learning framework called Crack-Net, which incorporates the relationship between crack evolution and stress response to predict the fracture process in composites. Trained on a high-precision fracture development dataset generated using the phase field method, Crack-Net demonstrates a remarkable capability to accurately forecast the long-term evolution of crack growth patterns and the stress-strain curve for a given composite design. The Crack-Net captures the essential principle of crack growth, which enables it to handle more complex microstructures such as binary co-continuous structures. Moreover, transfer learning is adopted to further improve the generalization ability of Crack-Net for composite materials with reinforcements of different strengths. The proposed Crack-Net holds great promise for practical applications in engineering and materials science, in which accurate and efficient fracture prediction is crucial for optimizing material performance and microstructural design.

Unveiling the underlying governing equations of nonlinear dynamic systems remains a significant challenge. Insufficient prior knowledge hinders the determination of an accurate candidate library, while noisy observations lead to imprecise evaluations, which in turn result in redundant function terms or erroneous equations. This study proposes a framework to robustly uncover open-form partial differential equations (PDEs) from limited and noisy data. The framework operates through two alternating update processes: discovering and embedding. The discovering phase employs symbolic representation and a novel reinforcement learning (RL)-guided hybrid PDE generator to efficiently produce diverse open-form PDEs with tree structures. A neural network-based predictive model fits the system response and serves as the reward evaluator for the generated PDEs. PDEs with higher rewards are utilized to iteratively optimize the generator via the RL strategy and the best-performing PDE is selected by a parameter-free stability metric. The embedding phase integrates the initially identified PDE from the discovering process as a physical constraint into the predictive model for robust training. The traversal of PDE trees automates the construction of the computational graph and the embedding process without human intervention. Numerical experiments demonstrate our framework's capability to uncover governing equations from nonlinear dynamic systems with limited and highly noisy data and outperform other physics-informed neural network-based discovery methods. This work opens new potential for exploring real-world systems with limited understanding.

Knowledge constitutes the accumulated understanding and experience that humans use to gain insight into the world. In deep learning, prior knowledge is essential for mitigating shortcomings of data-driven models, such as data dependence, generalization ability, and compliance with constraints. To enable efficient evaluation of the worth of knowledge, we present a framework inspired by interpretable machine learning. Through quantitative experiments, we assess the influence of data volume and estimation range on the worth of knowledge. Our findings elucidate the complex relationship between data and knowledge, including dependence, synergistic, and substitution effects. Our model-agnostic framework can be applied to a variety of common network architectures, providing a comprehensive understanding of the role of prior knowledge in deep learning models. It can also be used to improve the performance of informed machine learning, as well as distinguish improper prior knowledge.

Classical adversarial attacks for Face Recognition (FR) models typically generate discrete examples for target identity with a single state image. However, such paradigm of point-wise attack exhibits poor generalization against numerous unknown states of identity and can be easily defended. In this paper, by rethinking the inherent relationship between the face of target identity and its variants, we introduce a new pipeline of Generalized Manifold Adversarial Attack (GMAA) to achieve a better attack performance by expanding the attack range. Specifically, this expansion lies on two aspects - GMAA not only expands the target to be attacked from one to many to encourage a good generalization ability for the generated adversarial examples, but it also expands the latter from discrete points to manifold by leveraging the domain knowledge that face expression change can be continuous, which enhances the attack effect as a data augmentation mechanism did. Moreover, we further design a dual supervision with local and global constraints as a minor contribution to improve the visual quality of the generated adversarial examples. We demonstrate the effectiveness of our method based on extensive experiments, and reveal that GMAA promises a semantic continuous adversarial space with a higher generalization ability and visual quality, Comment: Accepted by CVPR2023

A new research framework is proposed to incorporate machine learning techniques into the field of experimental chemistry to facilitate chromatographic enantioseparation. A documentary dataset of chiral molecular retention times (CMRT dataset) in high-performance liquid chromatography is established to handle the challenge of data acquisition. Based on the CMRT dataset, a quantile geometry-enhanced graph neural network is proposed to learn the molecular structure-retention time relationship, which shows a satisfactory predictive ability for enantiomers. The domain knowledge of chromatography is incorporated into the machine learning model to achieve multi-column prediction, which paves the way for chromatographic enantioseparation prediction by calculating the separation probability. Experiments confirm that the proposed research framework works well in retention time prediction and chromatographic enantioseparation facilitation, which sheds light on the application of machine learning techniques to the experimental scene and improves the efficiency of experimenters to speed up scientific discovery.

Electrical energy is essential in today's society. Accurate electrical load forecasting is beneficial for better scheduling of electricity generation and saving electrical energy. In this paper, we propose theory-guided deep-learning load forecasting 2.0 (TgDLF2.0) to solve this issue, which is an improved version of the theory-guided deep-learning framework for load forecasting via ensemble long short-term memory (TgDLF). TgDLF2.0 introduces the deep-learning model Transformer and transfer learning on the basis of dividing the electrical load into dimensionless trends and local fluctuations, which realizes the utilization of domain knowledge, captures the long-term dependency of the load series, and is more appropriate for realistic scenarios with scarce samples. Cross-validation experiments on different districts show that TgDLF2.0 is approximately 16% more accurate than TgDLF and saves more than half of the training time. TgDLF2.0 with 50% weather noise has the same accuracy as TgDLF without noise, which proves its robustness. We also preliminarily mine the interpretability of Transformer in TgDLF2.0, which may provide future potential for better theory guidance. Furthermore, experiments demonstrate that transfer learning can accelerate convergence of the model in half the number of training epochs and achieve better performance.

The working mechanisms of complex natural systems tend to abide by concise and profound partial differential equations (PDEs). Methods that directly mine equations from data are called PDE discovery, which reveals consistent physical laws and facilitates our adaptive interaction with the natural world. In this paper, an enhanced deep reinforcement-learning framework is proposed to uncover symbolically concise open-form PDEs with little prior knowledge. Particularly, based on a symbol library of basic operators and operands, a structure-aware recurrent neural network agent is designed and seamlessly combined with the sparse regression method to generate concise and open-form PDE expressions. All of the generated PDEs are evaluated by a meticulously designed reward function by balancing fitness to data and parsimony, and updated by the model-based reinforcement learning in an efficient way. Customized constraints and regulations are formulated to guarantee the rationality of PDEs in terms of physics and mathematics. The experiments demonstrate that our framework is capable of mining open-form governing equations of several dynamic systems, even with compound equation terms, fractional structure, and high-order derivatives, with excellent efficiency. Without the need for prior knowledge, this method shows great potential for knowledge discovery in more complicated circumstances with exceptional efficiency and scalability.

Data-driven discovery of PDEs has made tremendous progress recently, and many canonical PDEs have been discovered successfully for proof-of-concept. However, determining the most proper PDE without prior references remains challenging in terms of practical applications. In this work, a physics-informed information criterion (PIC) is proposed to measure the parsimony and precision of the discovered PDE synthetically. The proposed PIC achieves state-of-the-art robustness to highly noisy and sparse data on seven canonical PDEs from different physical scenes, which confirms its ability to handle difficult situations. The PIC is also employed to discover unrevealed macroscale governing equations from microscopic simulation data in an actual physical scene. The results show that the discovered macroscale PDE is precise and parsimonious, and satisfies underlying symmetries, which facilitates understanding and simulation of the physical process. The proposition of PIC enables practical applications of PDE discovery in discovering unrevealed governing equations in broader physical scenes.

An algorithm named InterOpt for optimizing operational parameters is proposed based on interpretable machine learning, and is demonstrated via optimization of shale gas development. InterOpt consists of three parts: a neural network is used to construct an emulator of the actual drilling and hydraulic fracturing process in the vector space (i.e., virtual environment); the Sharpley value method in interpretable machine learning is applied to analyzing the impact of geological and operational parameters in each well (i.e., single well feature impact analysis); and ensemble randomized maximum likelihood (EnRML) is conducted to optimize the operational parameters to comprehensively improve the efficiency of shale gas development and reduce the average cost. In the experiment, InterOpt provides different drilling and fracturing plans for each well according to its specific geological conditions, and finally achieved an average cost reduction of 9.7% for a case study with 104 wells., Comment: 29 pages, 12 figures, 3 tables, 5 appendices

Uncertainty quantification (UQ) of subsurface two-phase flow usually requires numerous executions of forward simulations under varying conditions. In this work, a novel coupled theory-guided neural network (TgNN) based surrogate model is built to facilitate computation efficiency under the premise of satisfactory accuracy. The core notion of this proposed method is to bridge two separate blocks on top of an overall network. They underlie the TgNN model in a coupled form, which reflects the coupling nature of pressure and water saturation in the two-phase flow equation. The TgNN model not only relies on labeled data, but also incorporates underlying scientific theory and experiential rules (e.g., governing equations, stochastic parameter fields, boundary and initial conditions, well conditions, and expert knowledge) as additional components into the loss function. The performance of the TgNN-based surrogate model for two-phase flow problems is tested by different numbers of labeled data and collocation points, as well as the existence of data noise. The proposed TgNN-based surrogate model offers an effective way to solve the coupled nonlinear two-phase flow problem and demonstrates good accuracy and strong robustness when compared with the purely data-driven surrogate model. By combining the accurate TgNN-based surrogate model with the Monte Carlo method, UQ tasks can be performed at a minimum cost to evaluate statistical quantities. Since the heterogeneity of the random fields strongly impacts the results of the surrogate model, corresponding variance and correlation length are added to the input of the neural network to maintain its predictive capacity. The results show that the TgNN-based surrogate model achieves satisfactory accuracy, stability, and efficiency in UQ problems of subsurface two-phase flow.

Imposing physical constraints on neural networks as a method of knowledge embedding has achieved great progress in solving physical problems described by governing equations. However, for many engineering problems, governing equations often have complex forms, including complex partial derivatives or stochastic physical fields, which results in significant inconveniences from the perspective of implementation. In this paper, a scientific machine learning framework, called AutoKE, is proposed, and a reservoir flow problem is taken as an instance to demonstrate that this framework can effectively automate the process of embedding physical knowledge. In AutoKE, an emulator comprised of deep neural networks (DNNs) is built for predicting the physical variables of interest. An arbitrarily complex equation can be parsed and automatically converted into a computational graph through the equation parser module, and the fitness of the emulator to the governing equation is evaluated via automatic differentiation. Furthermore, the fixed weights in the loss function are substituted with adaptive weights by incorporating the Lagrangian dual method. Neural architecture search (NAS) is also introduced into the AutoKE to select an optimal network architecture of the emulator according to the specific problem. Finally, we apply transfer learning to enhance the scalability of the emulator. In experiments, the framework is verified by a series of physical problems in which it can automatically embed physical knowledge into an emulator without heavy hand-coding. The results demonstrate that the emulator can not only make accurate predictions, but also be applied to similar problems with high efficiency via transfer learning.

The Li-ion battery is a complex physicochemical system that generally takes applied current as input and terminal voltage as output. The mappings from current to voltage can be described by several kinds of models, such as accurate but inefficient physics-based models, and efficient but sometimes inaccurate equivalent circuit and black-box models. To realize accuracy and efficiency simultaneously in battery modeling, we propose to build a data-driven surrogate for a battery system while incorporating the underlying physics as constraints. In this work, we innovatively treat the functional mapping from current curve to terminal voltage as a composite of operators, which is approximated by the powerful deep operator network (DeepONet). Its learning capability is firstly verified through a predictive test for Li-ion concentration at two electrodes. In this experiment, the physics-informed DeepONet is found to be more robust than the purely data-driven DeepONet, especially in temporal extrapolation scenarios. A composite surrogate is then constructed for mapping current curve and solid diffusivity to terminal voltage with three operator networks, in which two parallel physics-informed DeepONets are firstly used to predict Li-ion concentration at two electrodes, and then based on their surface values, a DeepONet is built to give terminal voltage predictions. Since the surrogate is differentiable anywhere, it is endowed with the ability to learn from data directly, which was validated by using terminal voltage measurements to estimate input parameters. The proposed surrogate built upon operator networks possesses great potential to be applied in on-board scenarios, such as battery management system, since it integrates efficiency and accuracy by incorporating underlying physics, and also leaves an interface for model refinement through a totally differentiable model structure., Comment: 32 pages, 15 figures

Identification of unknown physical processes and parameters of groundwater contaminant sources is a challenging task due to their ill-posed and non-unique nature. Numerous works have focused on determining nonlinear physical processes through model selection methods. However, identifying corresponding nonlinear systems for different physical phenomena using numerical methods can be computationally prohibitive. With the advent of machine learning (ML) algorithms, more efficient surrogate models based on neural networks (NNs) have been developed in various disciplines. In this work, a theory-guided U-net (TgU-net) framework is proposed for surrogate modeling of three-dimensional (3D) groundwater contaminant problems in order to efficiently elucidate their involved processes and unknown parameters. In TgU-net, the underlying governing equations are embedded into the loss function of U-net as soft constraints. For the considered groundwater contaminant problem, sorption is considered to be a potential process of an uncertain type, and three equilibrium sorption isotherm types (i.e., linear, Freundlich, and Langmuir) are considered. Different from traditional approaches in which one model corresponds to one equation, these three sorption types are modeled through only one TgU-net surrogate. The three mentioned sorption terms are integrated into one equation by assigning indicators. Accurate predictions illustrate the satisfactory generalizability and extrapolability of the constructed TgU-net. Furthermore, based on the constructed TgU-net surrogate, a data assimilation method is employed to identify the physical process and parameters simultaneously. This work shows the possibility of governing equation discovery of physical problems that contain multiple and even uncertain processes by using deep learning and data assimilation methods., Comment: 40 pages, 19 figures

The interpretability of deep neural networks has attracted increasing attention in recent years, and several methods have been created to interpret the "black box" model. Fundamental limitations remain, however, that impede the pace of understanding the networks, especially the extraction of understandable semantic space. In this work, we introduce the framework of semantic explainable AI (S-XAI), which utilizes row-centered principal component analysis to obtain the common traits from the best combination of superpixels discovered by a genetic algorithm, and extracts understandable semantic spaces on the basis of discovered semantically sensitive neurons and visualization techniques. Statistical interpretation of the semantic space is also provided, and the concept of semantic probability is proposed for the first time. Our experimental results demonstrate that S-XAI is effective in providing a semantic interpretation for the CNN, and offers broad usage, including trustworthiness assessment and semantic sample searching., Comment: 33 pages, 11 figures

To maximize the economic benefits of geothermal energy production, it is essential to optimize geothermal reservoir management strategies, in which geologic uncertainty should be considered. In this work, we propose a closed-loop optimization framework, based on deep learning surrogates, for the well control optimization of geothermal reservoirs. In this framework, we construct a hybrid convolution-recurrent neural network surrogate, which combines the convolution neural network (CNN) and long short-term memory (LSTM) recurrent network. The convolution structure can extract spatial information of geologic parameter fields and the recurrent structure can approximate sequence-to-sequence mapping. The trained model can predict time-varying production responses (rate, temperature, etc.) for cases with different permeability fields and well control sequences. In the closed-loop optimization framework, production optimization based on the differential evolution (DE) algorithm, and data assimilation based on the iterative ensemble smoother (IES), are performed alternately to achieve real-time well control optimization and geologic parameter estimation as the production proceeds. In addition, the averaged objective function over the ensemble of geologic parameter estimations is adopted to consider geologic uncertainty in the optimization process. Several geothermal reservoir development cases are designed to test the performance of the proposed production optimization framework. The results show that the proposed framework can achieve efficient and effective real-time optimization and data assimilation in the geothermal reservoir production process., Comment: 37 pages, 24 figures