Retrosynthetic reaction prediction using neural sequence-to-sequence models

We describe a fully data driven model that learns to perform a retrosynthetic reaction prediction task, which is treated as a sequence-to-sequence mapping problem. The end-to-end trained model has an encoder-decoder architecture that consists of two recurrent neural networks, which has previously shown great success in solving other sequence-to-sequence prediction tasks such as machine translation. The model is trained on 50,000 experimental reaction examples from the United States patent literature, which span 10 broad reaction types that are commonly used by medicinal chemists. We find that our model performs comparably with a rule-based expert system baseline model, and also overcomes certain limitations associated with rule-based expert systems and with any machine learning approach that contains a rule-based expert system component. Our model provides an important first step towards solving the challenging problem of computational retrosynthetic analysis

Interactive Knowledge Construction in the Collaborative Building of an Encyclopedia

International audienceOne of the major challenges of Applied Artificial Intelligence is to provide environments where high level human activities like learning, constructing theories or performing experiments, are enhanced by Artificial Intelligence technologies. This paper starts with the description of an ambitious project: EnCOrE2. The specific real world EnCOrE scenario, significantly representing a much wider class of potential applicative contexts, is dedicated to the building of an Encyclopedia of Organic Chemistry in the context of Virtual Communities of experts and students. Its description is followed by a brief survey of some major AI questions and propositions in relation with the problems raised by the EnCOrE project. The third part of the paper starts with some definitions of a set of “primitives” for rational actions, and then integrates them in a unified conceptual framework for the interactive construction of knowledge. To end with, we sketch out protocols aimed at guiding both the collaborative construction process and the collaborative learning process in the EnCOrE project.The current major result is the emerging conceptual model supporting interaction between human agents and AI tools integrated in Grid services within a socio-constructivist approach, consisting of cycles of deductions, inductions and abductions upon facts (the shared reality) and concepts (their subjective interpretation) submitted to negotiations, and finally converging to a socially validated consensus

Technology assessment of advanced automation for space missions

Six general classes of technology requirements derived during the mission definition phase of the study were identified as having maximum importance and urgency, including autonomous world model based information systems, learning and hypothesis formation, natural language and other man-machine communication, space manufacturing, teleoperators and robot systems, and computer science and technology

Product Ppackaging sustainability and green innovation: exploring the influencing factors for sustainable packaging green innovation in the FMCG packaging supply chain

The issue of plastic pollution caused by conventional single-use plastic packaging is an increasingly pressing concern globally. Sustainable packaging innovation is regarded as a solution to solve the problem. However, existing literature provides a limited understanding on the complexity of influencing factors on sustainable packaging innovation. Particularly, there is little empirical evidence on compostable packaging innovation. Therefore, this research aims to explore the complexity of influencing factors on sustainable packaging processes in four levels of assessment: (1) To investigate the enablers and barriers in the packaging process from material to the final product. (2) To evaluate organisational factors that contribute to the decision of adopting sustainable materials in packaging. (3) To understand the organisational interrelationship and collaboration within the packaging supply chains, and how such a supply chain relationship may affect the adoption of sustainable packaging material and innovation. (4) To study what green capabilities are required for implementing sustainable packaging design and green innovation. The investigations focus on empirical inquiry in the context of conventional single-use plastic packaging in the Fast-Moving Consumer Goods (FMCG) industry. Compostable packaging is regarded as a green alternative to conventional plastic packaging. This research adopts a qualitative research strategy using a multiple case studies approach. It explores the influencing factors on sustainable packaging & green innovation (SPGI). Six case study companies in the global supply chain from the USA, the UK, China, Israel and Italy are studied. Twenty-four interviews with senior executives are conducted across the case companies. This research is meaningful and timely. It provides novel insights into the complex issue of plastic pollution in the lens of sustainable packaging material innovation. The novel insights cover five dimensions: the enablers, the obstacles, the internal critical factors, the supply chain interrelationship and collaboration, and the desirable capabilities for SPGI

Soap based thermal insulation as an environmental alternative to petroleum based thermal insulation

The aim of this doctorate is to investigate an alternative to petroleum based thermal insulations, by using natural and recycled materials. The methodology used is centered on the use of the basic ingredients of waste animal fats, waste oils and a potash derived lye mixture, combined to create a crude soap. This soap is aerated to produce a lightweight structure that is capable of preventing or reducing heat transfer between areas of differing temperatures. Experimental testing reveals that this non-toxic product can be strengthened, made waterproof, vermin proof and fire retardant, whilst the results from the thermal testing laboratory confirm that aerated soap insulation functions as a moderate performer. The step-by-step experimental methodology applied, alongside the thermal conductivity and resistance results contained within this thesis, can be used as a gauge for future potential improvements to build from. Currently there are gaps in knowledge and practice with regards to environmental thermal insulation. There are other environmental insulations, but more research needs to be initiated regarding recyclable, biodegradable, renewable and organic components and ingredients within the insulation make-up. Industry trends are to improve the better performing petroleum insulations, whilst seemingly unwilling to compromise on environmental problem relief. This doctorate provides suggestions on how to reduce some of the environmental problems by replacing or diluting the toxic elements of petroleum insulation.Soap insulation is unique and as such makes a significant contribution to knowledge. This uniqueness is evidenced through the literature review and the systematic investigation of the research topic. The awarding of a worldwide patent on soap insulation protects the manufacture of thermal insulation comprising of solid aerated soap panels, derived from animal fats and lye. This idea of combining basic soap ingredients, then aerating the mixture to create thermal insulation is new and as such contributes to new knowledge. The publishing of a journal paper titled “Can Soap be a Sustainable Alternative to Petroleum-Based Thermal Insulation?” in the journal of Structural Survey. (Read & Arayici, 2015) emphasize the contribution of this research. Read & Arayici, (2015) describes the ingredients used, the manufacturing process and the improvement measures taken to create the soap insulation. Publishing is one method of making this research known to the global community. Academics can then engage with fellow academics or collaborate with industry to further this research or to commercialise this knowledge. Aerated soap research can widen the understanding of possible new alternative thermal insulation ideas. This creates a small yet original and significant opportunity to reduce the associated carbon footprint and environmental costs accrued each time that petroleum insulation is produced

11th Annual Focus on Creative Inquiry Poster Forum Program

The 2016 Focus on Creative Inquiry Poster Forum displays a selection of the projects accomplished by Clemson University students in their Creative Inquiry teams. What is Creative Inquiry? It is small-group learning for all students, in all disciplines. It is the imaginative combination of engaged learning and undergraduate research – and it is unique to Clemson University. In Creative Inquiry, small teams of undergraduate students work with faculty mentors to take on problems that spring from their own curiosity, a professor’s challenge, or the pressing needs of the world around them. Students take ownership of their projects. They ask questions, they take risks, and they get answers