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.

Syngenta Group is a $28B leading science-based agtech company, operating in more than 100 countries, with more than 50'000 employees. We are proud to stand at the forefront of the tech revolution in agriculture. Using the latest digital innovations, data, and cutting-edge technologies we want to transform the way that crops are managed and enable farmers and agronomists to enhance efficiency and sustainable food production. Our business success reflects the quality and skill of our people. We recognize that human diversity is as important to our business as biodiversity.

The monograph summarizes and analyzes the current state of development of computer and mathematical simulation and modeling, the automation of management processes, the use of information technologies in education, the design of information systems and software complexes, the development of computer telecommunication networks and technologies most areas that are united by the term Industry 4.0

The atom & bond features are ranked based on an average score of their influences to the reactivity ratio prediction of trained samples. Each dot represents the impact of the corresponding pair of monomers and copolymer in the training set. Red and blue color indicates the high and low impact on the reactivity ratios, respectively. A positive SHAP value indicates a positive influence on the prediction, and a negative SHAP value indicates a negative influence on the prediction.

$\mathrm{\gamma}$-ray spectroscopy is a quantitative, non-destructive technique that may be utilized for the identification and quantitative isotopic estimation of radionuclides. Traditional methods of isotopic determination have various challenges that contribute to statistical and systematic uncertainties in the estimated isotopics. Furthermore, these methods typically require numerous pre-processing steps, and have only been rigorously tested in laboratory settings with limited shielding. In this work, we examine the application of a number of machine learning based regression algorithms as alternatives to conventional approaches for analyzing $\mathrm{\gamma}$-ray spectroscopy data in the Emergency Response arena. This approach not only eliminates many steps in the analysis procedure, and therefore offers potential to reduce this source of systematic uncertainty, but is also shown to offer comparable performance to conventional approaches in the Emergency Response Application.

These notes were compiled as lecture notes for a course developed and taught at the University of the Southern California. They should be accessible to a typical engineering graduate student with a strong background in Applied Mathematics. The main objective of these notes is to introduce a student who is familiar with concepts in linear algebra and partial differential equations to select topics in deep learning. These lecture notes exploit the strong connections between deep learning algorithms and the more conventional techniques of computational physics to achieve two goals. First, they use concepts from computational physics to develop an understanding of deep learning algorithms. Not surprisingly, many concepts in deep learning can be connected to similar concepts in computational physics, and one can utilize this connection to better understand these algorithms. Second, several novel deep learning algorithms can be used to solve challenging problems in computational physics. Thus, they offer someone who is interested in modeling a physical phenomena with a complementary set of tools.

Market Statistics: The report provides market sizing and forecast across 7 major currencies - USD, EUR, JPY, GBP, AUD, CAD, and CHF. It helps organization leaders make better decisions when currency exchange data is readily available. In this report, the years 2018 and 2020 are considered as historical years, 2021 as the base year, 2022 as the estimated year, and years from 2023 to 2027 are considered as the forecast period. Market Segmentation & Coverage: This research report categorizes the Artificial Intelligence in Oil & Gas to forecast the revenues and analyze the trends in each of the following sub-markets: Based on Function, the market was studied across Field Services, Material Movement, Predictive Maintenance & Machine Inspection, Production Planning, Quality Control, and Reclamation. Based on Component, the market was studied across Hardware, Services, and Software.