Materials


Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions

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Machine learning (ML) methods reach ever deeper into quantum chemistry and materials simulation, delivering predictive models of interatomic potential energy surfaces1,2,3,4,5,6, molecular forces7,8, electron densities9, density functionals10, and molecular response properties such as polarisabilities11, and infrared spectra12. Large data sets of molecular properties calculated from quantum chemistry or measured from experiment are equally being used to construct predictive models to explore the vast chemical compound space13,14,15,16,17 to find new sustainable catalyst materials18, and to design new synthetic pathways19. Recent research has explored the potential role of machine learning in constructing approximate quantum chemical methods20, as well as predicting MP2 and coupled cluster energies from Hartree–Fock orbitals21,22. There have also been approaches that use neural networks as a basis representation of the wavefunction23,24,25. Most existing ML models have in common that they learn from quantum chemistry to describe molecular properties as scalar, vector, or tensor fields26,27.


Newcrest Mining using IoT to prevent downtime in NSW gold mine

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Edge computing is helping Newcrest Mining improve throughput and reduce downtime in Australia's largest underground block cave mine, the Cadia Valley gold mine in New South Wales. Newcrest Mining won the best Primary Industry Project in our 2019 IoT Awards for the project, which uses machine learning to optimise the level of crushed ore in bins, preventing downtime. Now Microsoft and its partner Insight Enterprises have released details about the solution and its benefits. The solution is improving productivity, reducing downtime and increasing throughput, Newcrest Mining CIO Gavin Wood stated in a press release. And the company has seen a return on investment within three months of starting to use the solution.


News - Research in Germany

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Environmentally benign methods for the industrial production of chemicals are urgently needed. LMU researchers recently described such a procedure for the synthesis of formaldehyde, and have now improved it with the aid of machine learning. Formaldehyde is one of the most important feedstocks employed in the chemical industry, and serves as the point of departure for the synthesis of many more complex chemical products. Industrial production of formaldehyde is currently based on a large-scale procedure which consumes fossil fuels and requires a high energy input. More efficient and more sustainable modes of synthesis are therefore urgently needed, which could make a significant contribution to the mitigation of climate.


Artificial intelligence application in the mining sector

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Opportunities for digital technologies implementation, including implementation of artificial intelligence, are being implemented in the mining sector. Technologies help to save money and to solve problems that humans can't solve. McKinseyestimates that by 2035, the use of data analysis and digital technologies will help coal, iron ore, and copper producers save between $290 billion and $390 billion annually. Digital technologies and artificial intelligence enable companies to extract minerals in hard-to-reach places and under extreme weather conditions. This article first appeared in Mining Review Africa Issue 10, 2019 Read the full digimag here or subscribe to receive a print copy here This means that in an environment when mineral resources are becoming increasingly scarce, it is possible to develop deposits that used to be inaccessible, to do it without endangering lives of employees and to minimize human errors that often lead to costly mistakes.


New AI methods attract capital to mining sector

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Here is an unavoidable truth. Resource extraction is hard physical work. And perhaps this is the very reason modern investors have wandered away from mining--whether or not it's to their benefit. New AI methods may change that. Just like society, many investors today are overlooking the connection between the products we use and the source of the materials to make them.


How Nvidia (NVDA) and AI Can Help Farmers Fight Weeds And Invasive Plants

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Agricultural fields are no less than a battlefield. Irrespective of terrain, geography and type, crops have to compete against scores of different weeds, species of hungry insects, nematodes and a broad array of diseases. Weeds, or invasive plants, aggressively compete for soil nutrients, light and water, posing a serious threat to agricultural production and biodiversity. Weeds directly and indirectly result in tremendous losses to the farm sector, which convert to billions each year worldwide. To combat these challenges, the farm sector is looking at Artificial Intelligence (AI) based solutions.


Newcrest deploys Microsoft cloud, AI and IoT tech at Cadia - International Mining

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Newcrest Mining has deployed Microsoft cloud, AI and IoT technologies at Australia's largest underground, block cave mine to monitor and manage crushed ore bin levels. The soft sensor delivered a return in investment within the first three months of operation. The technology, developed by Newcrest in association with Microsoft and its partner Insight Enterprises, has been rolled out at Newcrest's Cadia Valley gold mine in NSW. The challenge facing Newcrest at Cadia was managing the levels in the underground crushed ore bins. If the bins overfill, they have to be manually emptied introducing lengthy and expensive production delays.


Canadian farmers slow to warm to AI, automation

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Standing onstage in an ornate conference room at the Delta Bessborough Hotel in downtown Saskatoon, former Saskatchewan premier Dr. Grant Devine pitched the agri-food industry on a new idea: a wheat tube. More specifically, a hypothetical hyperloop Devine says could fire shipments of wheat from Moose Jaw to Langley, B.C. at hundreds of kilometres an hour. He says students at the University of Saskatchewan, where he is a professor, had priced the idea at around $18 billion. "You'd load it like you would any other hopper car, load it in the capsule and -- zoom! -- it's out there in a matter of hours," Devine said. Dr. Grant Devine speaks at the AIC2019 conference in Saskatoon, SK on Wednesday, November 6, 2019.


Why CIOs need to adopt a process mining initiative

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The field of process mining started in the late 1990s when Wil van der Aalst, who is now a professor leading the Process and Data Science group at RWTH Aachen University, began looking for ways to combine process science and data science. Much of this early work was theoretical, but the field has started accelerating over the last couple of year with advancements in data gathering and analytics technologies. "The adoption of process mining has accelerated over the last couple of years," van der Aalst said in an interview. There are now over 30 vendors of commercial process mining tools, including leaders like Celonis, Disco, UiPath (ProcessGold), myInvenio, Minit, Mehrwerk, Lana Labs, StereoLOGIC and Everflow. This has made it easier for large organizations, like Siemens and BMW, to apply process mining at scale with thousands of process mining users.


Planning chemical syntheses with deep neural networks and symbolic AI

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To plan the syntheses of small organic molecules, chemists use retrosynthesis, a problem-solving technique in which target molecules are recursively transformed into increasingly simpler precursors. Computer-aided retrosynthesis would be a valuable tool but at present it is slow and provides results of unsatisfactory quality. Here we use Monte Carlo tree search and symbolic artificial intelligence (AI) to discover retrosynthetic routes. We combined Monte Carlo tree search with an expansion policy network that guides the search, and a filter network to pre-select the most promising retrosynthetic steps. These deep neural networks were trained on essentially all reactions ever published in organic chemistry.