Gradient-domain machine learning (GDML) force fields have shown excellent accuracy, data efficiency, and applicability for molecules with hundreds of atoms, but the employed global descriptor limits transferability to ensembles of molecules. Many-body expansions (MBEs) should provide a rigorous procedure for size-transferable GDML by training models on fundamental n-body interactions. We developed many-body GDML (mbGDML) force fields for water, acetonitrile, and methanol by training 1-, 2-, and 3-body models on only 1000 MP2/def2-TZVP calculations each. Our mbGDML force field includes intramolecular flexibility and intermolecular interactions, providing that the reference data properly describes these effects. We also compare this mbGDML approach to GAP, SchNet, and NequIP potentials.

Although digital twins have recently emerged as a clear alternative for reliable asset representations, most of the solutions and tools available for the development of digital twins are tailored to specific environments. Furthermore, achieving reliable digital twins often requires the orchestration of technologies and paradigms such as machine learning, the Internet of Things, and 3D visualization, which are rarely seamlessly aligned. In this paper, we present a generic framework for the development of effective digital twins combining some of the aforementioned areas. In this open framework, digital twins can be easily developed and orchestrated with 3D connected visualizations, IoT data streams, and real-time machine-learning predictions. To demonstrate the feasibility of the framework, a use case in the Petrochemical Industry 4.0 has been developed.

The research and development cycle of advanced manufacturing processes traditionally requires a large investment of time and resources. Experiments can be expensive and are hence conducted on relatively small scales. This poses problems for typically data-hungry machine learning tools which could otherwise expedite the development cycle. We build upon prior work by applying conditional generative adversarial networks (GANs) to scanning electron microscope (SEM) imagery from an emerging manufacturing process, shear assisted processing and extrusion (ShAPE). We generate realistic images conditioned on temper and either experimental parameters or material properties. In doing so, we are able to integrate machine learning into the development cycle, by allowing a user to immediately visualize the microstructure that would arise from particular process parameters or properties. This work forms a technical backbone for a fundamentally new approach for understanding manufacturing processes in the absence of first-principle models. By characterizing microstructure from a topological perspective we are able to evaluate our models' ability to capture the breadth and diversity of experimental scanning electron microscope (SEM) samples. Our method is successful in capturing the visual and general microstructural features arising from the considered process, with analysis highlighting directions to further improve the topological realism of our synthetic imagery.

A compliant parallel micromanipulator is a mechanism in which the moving platform is connected to the base through a number of flexural components. Utilizing parallel-kinematics configurations and flexure joints, the monolithic micromanipulators can achieve extremely high motion resolution and accuracy. In this work, the focus was towards the experimental evaluation of a 3-DOF ($Z{\theta}_{x}{\theta}_{y}$) monolithic flexure-based piezo-driven micromanipulator for precise out-of-plane micro/nano positioning applications. The monolithic structure avoids the deficiencies of non-monolithic designs such as backlash, wear, friction, and improves the performance of micromanipulator in terms of high resolution, accuracy, and repeatability. A computational study was conducted to investigate and obtain the inverse kinematics of the proposed micromanipulator. As a result of computational analysis, the developed prototype of the micromanipulator is capable of executing large motion range of $\pm$238.5$\mu$m $\times$ $\pm$4830.5$\mu$rad $\times$ $\pm$5486.2$\mu$rad. Finally, a sliding mode control strategy with nonlinear disturbance observer (SMC-NDO) was designed and implemented on the proposed micromanipulator to obtain system behaviors during experiments. The obtained results from different experimental tests validated the fine micromanipulator's positioning ability and the efficiency of the control methodology for precise micro/nano manipulation applications. The proposed micromanipulator achieved very fine spatial and rotational resolutions of $\pm$4nm, $\pm$250nrad, and $\pm$230nrad throughout its workspace.

Microscopic robots in the bloodstream could obtain power from fuel cells using glucose and oxygen. Previous studies of small numbers of such robots operating near each other showed how robots compete with their neighbors for oxygen. However, proposed applications involve billions of such robots operating throughout the body. With such large numbers, the robots can have systemic effects on oxygen concentration. This paper evaluates these effects and their consequences for robot power generation, oxygen available to tissue and heating as such robots move with the blood. When robots consume oxygen as fast as it diffuses to their surfaces, available power decreases significantly as robots move from the lungs, through arteries to capillaries and veins. Tens of billions of robots can obtain hundreds of picowatts throughout the circuit, while a trillion robots significantly deplete oxygen in the veins. Robots can mitigate this depletion by limiting their oxygen consumption, either overall or in specific locations or situations.

Molecular dynamics (MD) has served as a powerful tool for designing materials with reduced reliance on laboratory testing. However, the use of MD directly to treat the deformation and failure of materials at the mesoscale is still largely beyond reach. Herein, we propose a learning framework to extract a peridynamic model as a mesoscale continuum surrogate from MD simulated material fracture datasets. Firstly, we develop a novel coarse-graining method, to automatically handle the material fracture and its corresponding discontinuities in MD displacement dataset. Inspired by the Weighted Essentially Non-Oscillatory scheme, the key idea lies at an adaptive procedure to automatically choose the locally smoothest stencil, then reconstruct the coarse-grained material displacement field as piecewise smooth solutions containing discontinuities. Then, based on the coarse-grained MD data, a two-phase optimization-based learning approach is proposed to infer the optimal peridynamics model with damage criterion. In the first phase, we identify the optimal nonlocal kernel function from datasets without material damage, to capture the material stiffness properties. Then, in the second phase, the material damage criterion is learnt as a smoothed step function from the data with fractures. As a result, a peridynamics surrogate is obtained. Our peridynamics surrogate model can be employed in further prediction tasks with different grid resolutions from training, and hence allows for substantial reductions in computational cost compared with MD. We illustrate the efficacy of the proposed approach with several numerical tests for single layer graphene. Our tests show that the proposed data-driven model is robust and generalizable: it is capable in modeling the initialization and growth of fractures under discretization and loading settings that are different from the ones used during training.

Machine learning is becoming increasingly prevalent for tackling challenges in earthquake engineering and providing fairly reliable and accurate predictions. However, it is mostly unclear how decisions are made because machine learning models are generally highly sophisticated, resulting in opaque black-box models. Machine learning models that are naturally interpretable and provide their own decision explanation, rather than using an explanatory, are more accurate in determining what the model actually computes. With this motivation, this study aims to develop a fully explainable machine learning model to predict the deformation capacity of non-ductile reinforced concrete shear walls based on experimental data collected worldwide. The proposed Explainable Boosting Machines (EBM)-based model is an interpretable, robust, naturally explainable glass-box model, yet provides high accuracy comparable to its black-box counterparts. The model enables the user to observe the relationship between the wall properties and the deformation capacity by quantifying the individual contribution of each wall property as well as the correlations among them. The mean coefficient of determination R2 and the mean ratio of predicted to actual value based on the test dataset are 0.92 and 1.05, respectively. The proposed predictive model stands out with its overall consistency with scientific knowledge, practicality, and interpretability without sacrificing high accuracy.

The application of machine learning methods in quantum chemistry has enabled the study of numerous chemical phenomena, which are computationally intractable with traditional ab-initio methods. However, some quantum mechanical properties of molecules and materials depend on non-local electronic effects, which are often neglected due to the difficulty of modeling them efficiently. This work proposes a modified attention mechanism adapted to the underlying physics, which allows to recover the relevant non-local effects. Namely, we introduce spherical harmonic coordinates (SPHCs) to reflect higher-order geometric information for each atom in a molecule, enabling a non-local formulation of attention in the SPHC space. Our proposed model So3krates - a self-attention based message passing neural network - uncouples geometric information from atomic features, making them independently amenable to attention mechanisms. Thereby we construct spherical filters, which extend the concept of continuous filters in Euclidean space to SPHC space and serve as foundation for a spherical self-attention mechanism. We show that in contrast to other published methods, So3krates is able to describe non-local quantum mechanical effects over arbitrary length scales. Further, we find evidence that the inclusion of higher-order geometric correlations increases data efficiency and improves generalization. So3krates matches or exceeds state-of-the-art performance on popular benchmarks, notably, requiring a significantly lower number of parameters (0.25 - 0.4x) while at the same time giving a substantial speedup (6 - 14x for training and 2 - 11x for inference) compared to other models.

As the global population soars past 8 billion people, the world faces a conundrum: There are more of us to feed, but our food needs to be grown on the same amount of land, if not less. At CES 2023, John Deere is pushing for a future in which farming relies ever more on sensors and machine learning technologies to meet those needs. When you add in the realities of a changing climate that is shifting growing seasons and making weather patterns less predictable, it's clear that the farm of the future will require radical change. John Deere's latest foray into high-tech agriculture is a sensor-driving robotic technology called ExactShot that's designed to reduce fertilizer use by as much as 60%, saving farmers money and slashing the amount of excess chemicals that go into the ground. John Deere is bringing more robots into the farm field with new technology that can precisely fertilize individual seeds. Instead of shooting a steady stream of fertilizer into the soil over the seeds as they're planted in rows by machinery, the company's ExactShot technology uses sensors and robotics to send out timed bursts of fertilizer that coat individual seeds, leaving the spaces between them fertilizer-free.

From the perspective of any nation, rural areas generally present a comparable set of problems, such as a lack of proper health care, education, living conditions, wages, and market opportunities. Some nations have created and developed the concept of smart villages during the previous few decades, which effectively addresses these issues. The landscape of traditional agriculture has been radically altered by digital agriculture, which has also had a positive economic impact on farmers and those who live in rural regions by ensuring an increase in agricultural production. We explored current issues in rural areas, and the consequences of smart village applications, and then illustrate our concept of smart village from recent examples of how emerging digital agriculture trends contribute to improving agricultural production in this chapter.