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Molecular Hypergraph Grammar with its Application to Molecular Optimization

arXiv.org Machine Learning

This paper is concerned with a molecular optimization framework using variational autoencoders (VAEs). In this paradigm, VAE allows us to convert a molecular graph into/from its latent continuous vector, and therefore, the molecular optimization problem can be solved by continuous optimization techniques. One of the longstanding issues in this area is that it is difficult to always generate valid molecules. The very recent work called the junction tree variational autoencoder (JT-VAE) successfully solved this issue by generating a molecule fragment-by-fragment. While it achieves the state-of-the-art performance, it requires several neural networks to be trained, which predict which atoms are used to connect fragments and stereochemistry of each bond. In this paper, we present a molecular hypergraph grammar variational autoencoder (MHG-VAE), which uses a single VAE to address the issue. Our idea is to develop a novel graph grammar for molecular graphs called molecular hypergraph grammar (MHG), which can specify the connections between fragments and the stereochemistry on behalf of neural networks. This capability allows us to address the issue using only a single VAE. We empirically demonstrate the effectiveness of MHG-VAE over existing methods.


IoT, AI and Blockchain: Catalysts for Digital Transformation

#artificialintelligence

The digital revolution has brought with it a new way of thinking about manufacturing and operations. Emerging challenges associated with logistics and energy costs are influencing global production and associated distribution decisions. Significant advances in technology, including big data and analytics, AI, Internet of Things, robotics and additive manufacturing, are shifting the capabilities and value proposition of global manufacturing. In response, manufacturing and operations require a digital renovation: the value chain must be redesigned and retooled and the workforce retrained. Total delivered cost must be analyzed to determine the best places to locate sources of supply, manufacturing and assembly operations around the world.


As Japan's farmers age, drones help with heavy lifting

#artificialintelligence

The next generation farmhand in Japan's aging rural heartland may be a drone. For several months, developers and farmers in northeast Japan have been testing a new drone that can hover above paddy fields and perform backbreaking tasks in a fraction of the time it takes for elderly farmers. "This is unprecedented high technology," said Isamu Sakakibara, a 69-year-old rice farmer in the Tome area, a region that has supplied rice to Tokyo since the 17th century. Developers of the new agricultural drone say it offers high-tech relief for rural communities facing a shortage of labor as young people leave for the cities. "As we face a shortage of next-generation farmers, it's our mission to come up with new ideas to raise productivity and farmers' income through the introduction of cutting-edge technologies such as drones," said Mr. Sakakibara, who is also the head of JA Miyagi Tome, the local agricultural cooperative. The drone can apply pesticides and fertilizer to a rice field in about 15 minutes – a job that takes more than an hour by hand and requires farmers to lug around heavy tanks.


New Japanese farm drone hovers above rice fields and sprays pesticides and fertilisers

Daily Mail - Science & tech

Japanese farmers are testing a new drone that can hover above paddy fields and perform backbreaking tasks in a fraction of the time it takes a labourer. The drone applies pesticides and fertilizer to a rice field in 15 minutes - a job that takes more than an hour by hand and requires farmers to lug around heavy tanks. Developers of the new agricultural drone say it offers high-tech relief for rural communities facing a shortage of labour as young people leave for the cities. They plan to release the $36,000 (£28,000) Nile-T18, which farmers can control through an iPad app, next year. Japanese farmers are testing a new drone that can hover above paddy fields and perform backbreaking tasks in a fraction of the time it takes a labourer.


Kalev Ruberg: The architect

#artificialintelligence

With experience spanning academia, the private sector, government and even a start-up, Kalev Ruberg came to the mining sector rather late in his career. When he arrived 12 years ago, he found a "very fractured landscape" from a technology systems point of view. "Independent development may result in a one-off success, but being entrepreneurial and working in silos is the biggest challenge we all have," said Ruberg. "We need to govern the way innovation proceeds into production. The innovation success we've had at Teck has come from a very disciplined platform approach because it has staying power."


How AI can drive the most value for construction

#artificialintelligence

A McKinsey & Co. study released earlier this year predicted that the engineering and construction sector will be slow to embrace artificial intelligence (AI), but despite this slow adoption, presenters during a webinar hosted by Engineering News-Record said it can help E&C companies expedite early processes, create the best plans for projects and identify if a project is starting to go awry. Rob Otani, chief technology officer at structural engineering consulting firm Thornton Tomasetti Inc., explained that AI is already all around us -- for example, look at Gmail's suggested replies, which are inputted automatically without the users' involvement as part of a pattern-learning algorithm meant to save the user time. The key is finding where to leverage AI in professional capacities, Otani said. When designing structures, for example, AI can automate mundane and repetitive tasks, thereby allowing engineers to spend more time creatively solving problems, he continued. AI's ability to process and analyze millions of data points also means it can understand patterns and even detect ones a human can't, he added. Thornton Tomasetti, which has been studying machine learning for three years, developed a software application called Asterisk that it claims performs structural design of a building in seconds.


Automating Analysis of Construction Workers Viewing Patterns for Personalized Safety Training and Management

arXiv.org Artificial Intelligence

Unrecognized hazards increase the likelihood of workplace fatalities and injuries substantially. However, recent research has demonstrated that a large proportion of hazards remain unrecognized in dynamic construction environments. Recent studies have suggested a strong correlation between viewing patterns of workers and their hazard recognition performance. Hence, it is important to study and analyze the viewing patterns of workers to gain a better understanding of their hazard recognition performance. The objective of this exploratory research is to explore hazard recognition as a visual search process to identifying various visual search factors that affect the process of hazard recognition. Further, the study also proposes a framework to develop a vision based tool capable of recording and analyzing viewing patterns of construction workers and generate feedback for personalized training and proactive safety management.


Best Robot Vacuums (Autumn 2018): Pet Hair, Carpets, Hardwood Floors, and More

WIRED

It connects to the same easy-to-use app to schedule cleanings and check battery life and even uses the same invisible wall barrier system. A few downgrades were inevitable--instead of the 980's powerful AeroForce cleaning technology, the 690 has an earlier iteration called AeroVac, and the wonderful rubber carpet agitator was swapped for a boring, but effective carpet brush. But these are acceptable tradeoffs for being able to pocket more than half of the 980's price.


10 Incredible Uses of Artificial Intelligence in Construction Technology

#artificialintelligence

The Construction Industry is on the brink of being overwhelmed by new Artificial Intelligence Innovations, that promise to revolutionise todays human operated construction sites and projects. There are so many technologies that are trying to position themselves as a real game changer in the construction space, but can they deliver the exciting future they promise? The days of traditional brick laying processes in construction may be numbered as a result of Artificial Intelligence developments. Described as an "astounding feat of engineering" the Hadrian X is a revolutionary new brick laying system that is capable of laying bricks significantly faster than traditional methods, significantly reducing project completion times. The Artificial Intelligence in the Hadrian-X involves a unique control system that creates a 3D model of the building system in Computer Aided Design (CAD), which supplies a list of construction materials for the Hadrian-X to build to precision.


Code-division multiplexed resistive pulse sensor networks for spatio-temporal detection of particles in microfluidic devices

arXiv.org Machine Learning

Spatial separation of suspended particles based on contrast in their physical or chemical properties forms the basis of various biological assays performed on lab-on-achip devices. To electronically acquire this information, we have recently introduced a microfluidic sensing platform, called Microfluidic CODES, which combines the resistive pulse sensing with the code division multiple access in multiplexing a network of integrated electrical sensors. In this paper, we enhance the multiplexing capacity of the Microfluidic CODES by employing sensors that generate non-orthogonal code waveforms and a new decoding algorithm that combines machine learning techniques with minimum mean-squared error estimation. As a proof of principle, we fabricated a microfluidic device with a network of 10 code-multiplexed sensors and characterized it using cells suspended in phosphate buffer saline solution.