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.

This technical note describes the recent updates of Graphormer, including architecture design modifications, and the adaption to 3D molecular dynamics simulation. With these simple modifications, Graphormer could attain better results on large-scale molecular modeling datasets than the vanilla one, and the performance gain could be consistently obtained on 2D and 3D molecular graph modeling tasks. In addition, we show that with a global receptive field and an adaptive aggregation strategy, Graphormer is more powerful than classic message-passing-based GNNs. Empirically, Graphormer could achieve much less MAE than the originally reported results on the PCQM4M quantum chemistry dataset used in KDD Cup 2021. In the meanwhile, it greatly outperforms the competitors in the recent Open Catalyst Challenge, which is a competition track on NeurIPS 2021 workshop, and aims to model the catalyst-adsorbate reaction system with advanced AI models. All codes could be found at https://github.com/Microsoft/Graphormer.

Learn the theory of the Differential Evolution algorithm, its Python implementation and how and why it will surely help you in solving complex real-world optimization problems. This article has been written with Salvatore Guastella. Optimization is a pillar of data science. If you think about it, under the hood of each machine learning algorithms (ranging from basic linear regression to the most complex neural networks architectures), an optimization problem is solved. Moreover, in many real-world problems the goal is to find the values of one or more decision variables that minimize (or maximize) a quantity of interest while satisfying certain constraints. Few examples are given by portfolio optimization in finance, profit maximization of ad campaigns, energy efficiency in energy plants and shipment cost minimization in logistics (refer to this Medium article [1] in our Eni digiTALKS channel for an interesting example).

Short-fiber-reinforced composites (SFRC) are high-performance engineering materials for lightweight structural applications in the automotive and electronics industries. Typically, SFRC structures are manufactured by injection molding, which induces heterogeneous microstructures, and the resulting nonlinear anisotropic behaviors are challenging to predict by conventional micromechanical analyses. In this work, we present a machine learning-based multiscale method by integrating injection molding-induced microstructures, material homogenization, and Deep Material Network (DMN) in the finite element simulation software LS-DYNA for structural analysis of SFRC. DMN is a physics-embedded machine learning model that learns the microscale material morphologies hidden in representative volume elements of composites through offline training. By coupling DMN with finite elements, we have developed a highly accurate and efficient data-driven approach, which predicts nonlinear behaviors of composite materials and structures at a computational speed orders-of-magnitude faster than the high-fidelity direct numerical simulation. To model industrial-scale SFRC products, transfer learning is utilized to generate a unified DMN database, which effectively captures the effects of injection molding-induced fiber orientations and volume fractions on the overall composite properties. Numerical examples are presented to demonstrate the promising performance of this LS-DYNA machine learning-based multiscale method for SFRC modeling.

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 be potentially harmful to the environment as well as a health hazard, making it essential to mitigate their impact.