Non-degradable plastic waste stays for decades on land and in water, jeopardizing our environment; yet our modern lifestyle and current technologies are impossible to sustain without plastics. Bio-synthesized and biodegradable alternatives such as the polymer family of polyhydroxyalkanoates (PHAs) have the potential to replace large portions of the world's plastic supply with cradle-to-cradle materials, but their chemical complexity and diversity limit traditional resource-intensive experimentation. In this work, we develop multitask deep neural network property predictors using available experimental data for a diverse set of nearly 23000 homo- and copolymer chemistries. Using the predictors, we identify 14 PHA-based bioplastics from a search space of almost 1.4 million candidates which could serve as potential replacements for seven petroleum-based commodity plastics that account for 75% of the world's yearly plastic production. We discuss possible synthesis routes for these identified promising materials. The developed multitask polymer property predictors are made available as a part of the Polymer Genome project at https://PolymerGenome.org.

The field of extrasolar planet studies is undergoing a seismic shift. To date, 4,940 exoplanets have been confirmed in 3,711 planetary systems, with another 8,709 candidates awaiting confirmation. With so many planets available for study and improvements in telescope sensitivity and data analysis, the focus is transitioning from discovery to characterization. Instead of simply looking for more planets, astrobiologists will examine "potentially-habitable" worlds for potential "biosignatures." This refers to the chemical signatures associated with life and biological processes, one of the most important of which is water. As the only known solvent that life (as we know it) cannot exist, water is considered the divining rod for finding life.

Artificial intelligence (AI) is on the cusp of driving an agricultural revolution, and helping confront the challenge of feeding our growing global population in a sustainable way. But researchers warn that using new artificial intelligence technologies at scale holds huge risks that are not being considered. Imagine a field of wheat that extends to the horizon, being grown for flour that will be made into bread to feed cities' worth of people. Imagine that all authority for tilling, planting, fertilizing, monitoring, and harvesting this field has been delegated to artificial intelligence: algorithms that control drip-irrigation systems, self-driving tractors, and combine harvesters, clever enough to respond to the weather and the exact needs of the crop. Then imagine a hacker messes things up. A new risk analysis, published recently in the journal Nature Machine Intelligence, warns that the future use of artificial intelligence in agriculture comes with substantial potential risks for farms, farmers, and food security that are poorly understood and under-appreciated.

Data-driven methods are becoming an essential part of computational mechanics due to their unique advantages over traditional material modeling. Deep neural networks are able to learn complex material response without the constraints of closed-form approximations. However, imposing the physics-based mathematical requirements that any material model must comply with is not straightforward for data-driven approaches. In this study, we use a novel class of neural networks, known as neural ordinary differential equations (N-ODEs), to develop data-driven material models that automatically satisfy polyconvexity of the strain energy function with respect to the deformation gradient, a condition needed for the existence of minimizers for boundary value problems in elasticity. We take advantage of the properties of ordinary differential equations to create monotonic functions that approximate the derivatives of the strain energy function with respect to the invariants of the right Cauchy-Green deformation tensor. The monotonicity of the derivatives guarantees the convexity of the energy. The N-ODE material model is able to capture synthetic data generated from closed-form material models, and it outperforms conventional models when tested against experimental data on skin, a highly nonlinear and anisotropic material. We also showcase the use of the N-ODE material model in finite element simulations. The framework is general and can be used to model a large class of materials. Here we focus on hyperelasticity, but polyconvex strain energies are a core building block for other problems in elasticity such as viscous and plastic deformations. We therefore expect our methodology to further enable data-driven methods in computational mechanics

Constitutive modeling based on continuum mechanics theory has been a classical approach for modeling the mechanical responses of materials. However, when constitutive laws are unknown or when defects and/or high degrees of heterogeneity are present, these classical models may become inaccurate. In this work, we propose to use data-driven modeling, which directly utilizes high-fidelity simulation and/or experimental measurements to predict a material's response without using conventional constitutive models. Specifically, the material response is modeled by learning the implicit mappings between loading conditions and the resultant displacement and/or damage fields, with the neural network serving as a surrogate for a solution operator. To model the complex responses due to material heterogeneity and defects, we develop a novel deep neural operator architecture, which we coin as the Implicit Fourier Neural Operator (IFNO). In the IFNO, the increment between layers is modeled as an integral operator to capture the long-range dependencies in the feature space. As the network gets deeper, the limit of IFNO becomes a fixed point equation that yields an implicit neural operator and naturally mimics the displacement/damage fields solving procedure in material modeling problems. We demonstrate the performance of our proposed method for a number of examples, including hyperelastic, anisotropic and brittle materials. As an application, we further employ the proposed approach to learn the material models directly from digital image correlation (DIC) tracking measurements, and show that the learned solution operators substantially outperform the conventional constitutive models in predicting displacement fields.

Metal-organic frameworks, a class of materials with porous molecular structures, have a variety of possible applications, such as capturing harmful gases and catalyzing chemical reactions. Made of metal atoms linked by organic molecules, they can be configured in hundreds of thousands of different ways. To help researchers sift through all of the possible metal-organic framework (MOF) structures and help identify the ones that would be most practical for a particular application, a team of MIT computational chemists has developed a model that can analyze the features of a MOF structure and predict if it will be stable enough to be useful. The researchers hope that these computational predictions will help cut the development time of new MOFs. "This will allow researchers to test the promise of specific materials before they go through the trouble of synthesizing them," says Heather Kulik, an associate professor of chemical engineering at MIT.

In its early days, robotic process automation emerged from rudimentary screen scraping, macros and workflow automation software. Once a script-heavy and limited tool that was almost exclusively used to perform mundane tasks for individual users, RPA has evolved into an enterprisewide megatrend that puts automation at the center of digital business initiatives. In this Breaking Analysis, we present our quarterly update of the trends in RPA and share the latest survey data from Enterprise Technology Research. The new momentum in RPA is around enterprisewide automation initiatives. Once exclusively focused on back office automation in areas such as finance, RPA has now become an enterprise transformation catalyst for many larger organizations.

Metallic-organic frameworks, a category of supplies with porous molecular buildings, have quite a lot of attainable purposes, similar to capturing dangerous gases and catalyzing chemical reactions. Product of steel atoms linked by natural molecules, they are often configured in tons of of hundreds of various methods. To assist researchers sift by means of all the attainable metal-organic framework (MOF) buildings and assist determine those that might be most sensible for a specific software, a staff of MIT computational chemists has developed a mannequin that may analyze the options of a MOF construction and predict if it will likely be secure sufficient to be helpful. The researchers hope that these computational predictions will assist lower the event time of recent MOFs. "This can enable researchers to check the promise of particular supplies earlier than they undergo the difficulty of synthesizing them," says Heather Kulik, an affiliate professor of chemical engineering at MIT.

Greg Kruger pauses for what seems like an eternity during his presentation, but it actually just lasts six seconds. The senior agronomist for BASF's xarvio digital farming division did it to prove a point about BASF's Smart Farming joint collaboration with Bosch that includes precision spraying technology the firms call Smart Spraying. The strategy teams machine-learning algorithms with computer vision to enable "green-on-green" spraying that distinguishes between weeds and crops in-season. Kruger's presentation was part of a BASF media briefing held before this week's Commodity Classic in New Orleans. "In the six seconds that I paused, we've taken 1,000 images [with Smart Spraying] on the boom," says Kruger.

We address a physics-informed neural network based on the concept of random projections for the numerical solution of IVPs of nonlinear ODEs in linear-implicit form and index-1 DAEs, which may also arise from the spatial discretization of PDEs. The scheme has a single hidden layer with appropriately randomly parametrized Gaussian kernels and a linear output layer, while the internal weights are fixed to ones. The unknown weights between the hidden and output layer are computed by Newton's iterations, using the Moore-Penrose pseudoinverse for low to medium, and sparse QR decomposition with regularization for medium to large scale systems. To deal with stiffness and sharp gradients, we propose a variable step size scheme for adjusting the interval of integration and address a continuation method for providing good initial guesses for the Newton iterations. Based on previous works on random projections, we prove the approximation capability of the scheme for ODEs in the canonical form and index-1 DAEs in the semiexplicit form. The optimal bounds of the uniform distribution are parsimoniously chosen based on the bias-variance trade-off. The performance of the scheme is assessed through seven benchmark problems: four index-1 DAEs, the Robertson model, a model of five DAEs describing the motion of a bead, a model of six DAEs describing a power discharge control problem, the chemical Akzo Nobel problem and three stiff problems, the Belousov-Zhabotinsky, the Allen-Cahn PDE and the Kuramoto-Sivashinsky PDE. The efficiency of the scheme is compared with three solvers ode23t, ode23s, ode15s of the MATLAB ODE suite. Our results show that the proposed scheme outperforms the stiff solvers in several cases, especially in regimes where high stiffness or sharp gradients arise in terms of numerical accuracy, while the computational costs are for any practical purposes comparable.