Obtaining accurate ground and low-lying excited states of electronic systems is crucial in a multitude of important applications. One ab initio method for solving the Schr\"odinger equation that scales favorably for large systems is variational quantum Monte Carlo (QMC). The recently introduced deep QMC approach uses ansatzes represented by deep neural networks and generates nearly exact ground-state solutions for molecules containing up to a few dozen electrons, with the potential to scale to much larger systems where other highly accurate methods are not feasible. In this paper, we extend one such ansatz (PauliNet) to compute electronic excited states. We demonstrate our method on various small atoms and molecules and consistently achieve high accuracy for low-lying states. To highlight the method's potential, we compute the first excited state of the much larger benzene molecule, as well as the conical intersection of ethylene, with PauliNet matching results of more expensive high-level methods.

Understanding the thermal behavior of additive manufacturing (AM) processes is crucial for enhancing the quality control and enabling customized process design. Most purely physics-based computational models suffer from intensive computational costs and the need of calibrating unknown parameters, thus not suitable for online control and iterative design application. Data-driven models taking advantage of the latest developed computational tools can serve as a more efficient surrogate, but they are usually trained over a large amount of simulation data and often fail to effectively use small but high-quality experimental data. In this work, we developed a hybrid physics-based data-driven thermal modeling approach of AM processes using physics-informed neural networks. Specifically, partially observed temperature data measured from an infrared camera is combined with the physics laws to predict full-field temperature history and to discover unknown material and process parameters. In the numerical and experimental examples, the effectiveness of adding auxiliary training data and using the pretrained model on training efficiency and prediction accuracy, as well as the ability to identify unknown parameters with partially observed data, are demonstrated. The results show that the hybrid thermal model can effectively identify unknown parameters and capture the full-field temperature accurately, and thus it has the potential to be used in iterative process design and real-time process control of AM.

Aeronautics research has continually sought to achieve the adaptability and morphing performance of avian wings, but in practice, wings of all scales continue to use the same hinged control-surface embodiment. Recent research into compliant and bio-inspired mechanisms for morphing wings and control surfaces has indicated promising results, though often these are mechanically complex, or limited in the number of degrees-of-freedom (DOF) they can control. Seeking to improve on these limitations, we apply a new paradigm denoted Autonomous Material Composites to the design of avian-scale morphing wings. With this methodology, we reduce the need for complex actuation and mechanisms, and allow for three-dimensional placement of stretchable fiber optic strain gauges (Optical Lace) throughout the metamaterial structure. This structure centers around elastomeric conformal lattices, and by applying functionally-graded warping and thickening to this lattice, we allow for local tailoring of the compliance properties to fit the desired morphing. As a result, the wing achieves high-deformation morphing in three DOF: twist, camber, and extension/compression, with these morphed shapes effectively modifying the aerodynamic performance of the wing, as demonstrated in low-Reynolds wind tunnel testing. Our sensors also successfully demonstrate differentiable trends across all degrees of morphing, enabling the future state estimation and control of this wing.

As an alcoholic beverage, wine has remained prevalent for thousands of years, and the quality assessment of wines has been significant in wine production and trade. Scholars have proposed various deep learning and machine learning algorithms for wine quality prediction, such as Support vector machine (SVM), Random Forest (RF), K-nearest neighbors (KNN), Deep neural network (DNN), and Logistic regression (LR). However, these methods ignore the inner relationship between the physical and chemical properties of the wine, for example, the correlations between pH values, fixed acidity, citric acid, and so on. To fill the gap, this paper conducts the Pearson correlation analysis, PCA analysis, and Shapiro-Wilk test on those properties and incorporates 1D-CNN architecture to capture the correlations among neighboring features. In addition, it implemented dropout and batch normalization techniques to improve the robustness of the proposed model. Massive experiments have shown that our method can outperform baseline approaches in wine quality prediction. Moreover, ablation experiments also demonstrate the effectiveness of incorporating the 1-D CNN module, Dropout, and normalization techniques.

Global warming is partly due to the vast amount of carbon dioxide that we release, mostly from power generation and industrial processes, such as making steel and cement. For a while now, chemical engineers have been exploring carbon capture, a process that can separate carbon dioxide and store it in ways that keep it out of the atmosphere. This is done in dedicated carbon-capture plants, whose chemical process involves amines, compounds that are already used to capture carbon dioxide from natural gas processing and refining plants. Amines are also used in certain pharmaceuticals, epoxy resins, and dyes. The problem is that amines could also be potentially harmful to the environment as well as a health hazard, making it essential to mitigate their impact.

Machine-learned force fields have generated significant interest in recent years as a tool for molecular dynamics (MD) simulations, with the aim of developing accurate and efficient models that can replace classical interatomic potentials. However, before these models can be confidently applied to materials simulations, they must be thoroughly tested and validated. The existing tests on the radial distribution function and mean-squared displacements are insufficient in assessing the transferability of these models. Here we present a more comprehensive set of benchmarking tests for evaluating the transferability of machine-learned force fields. We use a graph neural network (GNN)-based force field coupled with the OpenMM package to carry out MD simulations for Argon as a test case. Our tests include computational X-ray photon correlation spectroscopy (XPCS) signals, which capture the density fluctuation at various length scales in the liquid phase, as well as phonon density-of-state in the solid phase and the liquid-solid phase transition behavior. Our results show that the model can accurately capture the behavior of the solid phase only when the configurations from the solid phase are included in the training dataset. This underscores the importance of appropriately selecting the training data set when developing machine-learned force fields. The tests presented in this work provide a necessary foundation for the development and application of machine-learned force fields for materials simulations.

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Geomechanical monitoring of a rock massif is an actively developing branch of geomechanics. It is almost impossible to single out a methodology and approaches for data collection and analysis in developing seismic monitoring systems. In the process of mining in rock massif, changes in the state of structural inhomogeneities are most clearly manifested. Existing natural structural inhomogeneities are revealed, there are movements in discontinuous disturbances, and new technogenic disturbances are formed, which are accompanied by a change in the natural stress state of various blocks of the massif. An important task is to develop a mining forecasting model that can take into account the structural heterogeneity of the rock massif and select the necessary forecast horizon depending on monitoring data The developed method of evaluating the results of monitoring geomechanical processes in the rock massif allowed us to forecast of zones of possible rock bursts.

Non-invasive brain imaging techniques allow understanding the behavior and macro changes in the brain to determine the progress of a disease. However, computational pathology provides a deeper understanding of brain disorders at cellular level, able to consolidate a diagnosis and make the bridge between the medical image and the omics analysis. In traditional histopathology, histology slides are visually inspected, under the microscope, by trained pathologists. This process is time-consuming and labor-intensive; therefore, the emergence of Computational Pathology has triggered great hope to ease this tedious task and make it more robust. This chapter focuses on understanding the state-of-the-art machine learning techniques used to analyze whole slide images within the context of brain disorders. We present a selective set of remarkable machine learning algorithms providing discriminative approaches and quality results on brain disorders. These methodologies are applied to different tasks, such as monitoring mechanisms contributing to disease progression and patient survival rates, analyzing morphological phenotypes for classification and quantitative assessment of disease, improving clinical care, diagnosing tumor specimens, and intraoperative interpretation. Thanks to the recent progress in machine learning algorithms for high-content image processing, computational pathology marks the rise of a new generation of medical discoveries and clinical protocols, including in brain disorders.

Deep neural networks have become very popular in modeling complex nonlinear processes due to their extraordinary ability to fit arbitrary nonlinear functions from data with minimal expert intervention. However, they are almost always overparameterized and challenging to interpret due to their internal complexity. Furthermore, the optimization process to find the learned model parameters can be unstable due to the process getting stuck in local minima. In this work, we demonstrate the value of sparse regularization techniques to significantly reduce the model complexity. We demonstrate this for the case of an aluminium extraction process, which is highly nonlinear system with many interrelated subprocesses. We trained a densely connected deep neural network to model the process and then compared the effects of sparsity promoting l1 regularization on generalizability, interpretability, and training stability. We found that the regularization significantly reduces model complexity compared to a corresponding dense neural network. We argue that this makes the model more interpretable, and show that training an ensemble of sparse neural networks with different parameter initializations often converges to similar model structures with similar learned input features. Furthermore, the empirical study shows that the resulting sparse models generalize better from small training sets than their dense counterparts.