In this paper we propose a new method to assist in labeling data arriving from fast running processes using anomaly detection. A result is the possibility to manually classify data arriving at a high rates to train machine learning models. To circumvent the problem of not having a real ground truth we propose specific metrics for model selection and validation of the results. The use case is taken from the food packaging industry, where processes are affected by regular but short breakdowns causing interruptions in the production process. Fast production rates make it hard for machine operators to identify the source and thus the cause of the breakdown. Self learning assistance systems can help them finding the root cause of the problem and assist the machine operator in applying lasting solutions. These learning systems need to be trained to identify reoccurring problems using data analytics. Training is not easy as the process is too fast to be manually monitored to add specific classifications on the single data points.

In this paper, we develop a convolutional neural network model to predict the mechanical properties of a two-dimensional checkerboard composite quantitatively. The checkerboard composite possesses two phases, one phase is soft and ductile while the other is stiff and brittle. The ground-truth data used in the training process are obtained from finite element analyses under the assumption of plane stress. Monte Carlo simulations and central limit theorem are used to find the size of the dataset needed. Once the training process is completed, the developed model is validated using data unseen during training. The developed neural network model captures the stiffness, strength, and toughness of checkerboard composites with high accuracy. Also, we integrate the developed model with a genetic algorithm (GA) optimizer to identify the optimal microstructural designs. The genetic algorithm optimizer adopted here has several operators, selection, crossover, mutation, and elitism. The optimizer converges to configurations with highly enhanced properties. For the case of the modulus and starting from randomly-initialized generation, the GA optimizer converges to the global maximum which involves no soft elements. Also, the GA optimizers, when used to maximize strength and toughness, tend towards having soft elements in the region next to the crack tip.

Graphs are ideal representations of complex, relational information. Their applications span diverse areas of science and engineering, such as Feynman diagrams in fundamental physics, the structures of molecules in chemistry or transport systems in urban planning. Recently, many of these examples turned into the spotlight as applications of machine learning (ML). There, common challenges to the successful deployment of ML are domain-specific constraints, which lead to semantically constrained graphs. While much progress has been achieved in the generation of valid graphs for domain- and model-specific applications, a general approach has not been demonstrated yet. Here, we present a general-purpose, sequence-based, robust representation of semantically constrained graphs, which we call SELFIES (SELF-referencIng Embedded Strings). SELFIES are based on a Chomsky type-2 grammar, augmented with two self-referencing functions. We demonstrate their applicability to represent chemical compound structures and compare them to perhaps the most popular 2D representation, SMILES, and other important baselines. We find stronger robustness against character mutations while still maintaining similar chemical properties. Even entirely random SELFIES produce semantically valid graphs in most of the cases. As feature representation in variational autoencoders, SELFIES provide a substantial improvement in the task of in reconstruction, validity, and diversity. We anticipate that SELFIES allow for direct applications in ML, without the need for domain-specific adaptation of model architectures. SELFIES are not limited to the structures of small molecules, and we show how to apply them to two other examples from the sciences: representations of DNA and interaction graphs for quantum mechanical experiments.

Check out part one and two of this series for the first five and fifty years in AI. In part three we push the very limits of reality and look 500 years into the swirling depths of tomorrow. We've spread out towards the stars and colonized the solar system, from settlements orbiting the glittering rings of Saturn, to sprawling cities on the red hills of Mars built by nano insects invisible to the eyes. When their big bellies are filled to bursting, they rocket along invisible superhighways, delivering He3 to energy hungry fusion micro-reactors that power the interplanetary economy. Beyond the rings, deep space mining ships release clouds of drones like baby spiders into the wind and they digest asteroids hurtling in the endless void. The drones fuel an unprecedented building boom on nearly every planet circling the sun, as city after city goes up on barren rocks long hostile to organic life.

Modeling real-world multidimensional time series can be particularly challenging when these are sporadically observed (i.e., sampling is irregular both in time and across dimensions)--such as in the case of clinical patient data. To address these challenges, we propose (1) a continuous-time version of the Gated Recurrent Unit, building upon the recent Neural Ordinary Differential Equations (Chen et al., 2018), and (2) a Bayesian update network that processes the sporadic observations. We bring these two ideas together in our GRU-ODE-Bayes method. We then demonstrate that the proposed method encodes a continuity prior for the latent process and that it can exactly represent the Fokker-Planck dynamics of complex processes driven by a multidimensional stochastic differential equation. Additionally, empirical evaluation shows that our method outperforms the state of the art on both synthetic data and real-world data with applications in healthcare and climate forecast. What is more, the continuity prior is shown to be well suited for low number of samples settings.

In the last few years, many asset-intensive organizations, particularly in the mining, power and utilities, oil and gas, and chemicals industries, have turned to industrial Internet of Things (IIoT) and cognitive technologies to help improve a critical area of their business: equipment reliability.1 Asset performance management (APM) programs, which connect data and trigger actions via systems across the business, can play a major part in driving these improvements. According to a 2018 Deloitte survey, oil and gas leaders rated the big data derived from programs such as APM as the most likely to provide the greatest business value.2 However, when asked about how digital technology can be used most effectively within their companies, those same executives ranked APM below both cost reduction in maintenance and operations as well as improvements in safety.3 This seems to reveal a pervasive and narrow view of APM that may miss the connection between asset performance, broader maintenance and operations improvements, and safety. Merely implementing APM software and digitizing existing processes is not likely to improve core operations and obtain the financial results that executive leaders desire (and investors demand).

Norwegian chemical company Yara International has teamed up with tech giant IBM to transform the future of farming. The two companies together endeavour to build the "world's leading" digital farming platform which, they say, will provide holistic digital services and instant agronomic advice. Yara and IBM Services will jointly innovate and commercialise digital agricultural solutions that will help increase global food production. The collaboration will draw on Yara's agronomic knowledge – backed by more than 800 agronomists and a century of experience – and IBM's digital platforms, services and expertise in AI and data analytics. "Our collaboration centres around a common goal to make a real difference in agriculture," said Terje Knutsen, EVP Sales and Marketing in Yara.

The first chapter is the Introductory chapter. The second chapter aims to provide an update of the recent advances in the field of rational design of PDE inhibitors. The third chapter includes designing a series of peptidic inhibitors that possessed a substrate transition-state analog and evaluating the structure-activity relationship of the designed inhibitors, based on docking and scoring, using the docking simulation software Molecular Operating Environment. The aim of the forth chapter is to develop structure-property relationships for the qualitative and quantitative prediction of the reverse-phase liquid chromatographic retention times of chlorogenic acids.

Researchers from our Adsorption and Advanced Materials Group have used machine learning techniques to accurately predict the mechanical properties of metal organic frameworks (MOFs), materials which could be used to extract water from the air in the desert, store dangerous gases or power hydrogen-based cars. The researchers used their algorithm to predict the properties of more than 3000 existing MOFs, as well as MOFs which are yet to be synthesised in the laboratory. The results, published in the inaugural edition of the Cell Press journal Matter, could be used to significantly speed up the way materials are characterised and designed at the molecular scale. MOFs are self-assembling 3D compounds made of metallic and organic atoms connected together. Like plastics, they are highly versatile, and can be customised into millions of different combinations.

A machine learning algorithm that can predict the mechanical properties of metal–organic frameworks (MOFs) offers a way to overcome these highly varied and versatile materials' achilles heel – their instability.1 The team behind this work hope that this computational tool will speed up acceptance of these materials by industry. MOFs are a type of crystalline coordination polymers that form porous structures by combining metal clusters and organic ligands. 'Their "building block" nature allows chemists to easily tune their syntheses to tailor the pore size and surface chemistry for a specific application,' explains David Fairén-Jiménez at the University of Cambridge, UK. 'However, if you wish to use MOFs in real life, you need to shape them into pellets, and this densification may destroy their porosity, thus their functionality.'