Artificial Intelligence based Approach for Rapid Material Discovery: From Chemical Synthesis to Quantum Materials

With the advent of machine learning (ML) in the field of Materials Science, it has become obvious that trained models are limited by the amount and quality of the data used for training. Where researchers do not have access to the breadth and depth of labeled data that fields like image processing and natural language processing enjoy. In the specific application of materials discovery, there is the issue of continuity in atomistic datasets. Often if one relies on experimental data mined from literature and patents this data is only available for the most favorable of atomistic data. This ultimately leads to bias in the training dataset. In providing a solution, this research focuses on investigating the deployment of ML models trained on synthetic data and the development of a language-based approach for synthetically generating training datasets. It has been applied to three material science-related problems to prove these approaches work. The first problem was the prediction of dielectric properties, the second problem was the synthetic generation of chemical reaction datasets, and the third problem was the synthetic generation of quantum material datasets. All three applications proved successful and demonstrated the ability to generate continuous datasets that resolve the issue of dataset bias. This first study investigated the synthetic generation of complex dielectric properties of granular powders and their ability to train a ML network. The neural network was trained using a supervised learning approach and a common backpropagation. The network was double-validated using experimental data collected from a coaxial airline experiment. The second study demonstrated the synthetic generation of a chemical reaction database. An artificial intelligence model based on a Variational Autoencoder (VAE) has been developed and investigated to synthetically generate continuous datasets. The approach involves sampling the latent space to generate new chemical reactions that were assembled into the synthetic dataset. This developed technique is demonstrated by generating over 7,000,000 new reactions from a training dataset containing only 7,000 reactions. The generated reactions include molecular species that are larger and more diverse than the training set. The third study investigated a similar variational autoencoder approach to the second study but with the application of generating a synthetic dataset for quantum materials focusing on quantum sensing applications. The specific quantum sensors of interest are two-level quantum molecules that exhibit dipole blockade. This study offers an improved sampling algorithm by continuously feeding newly generated materials into a sampling algorithm to help generate a more normally distributed dataset. This technique was able to generate over 1,000,000 new quantum materials from a small dataset of only 8,000 materials. From the generated dataset it was identified that several iodine-containing molecules are candidate quantum sensor materials for future studies

Early growth technology analysis : case studies in solar energy and geothermal energy

Thesis (S.M. in Technology and Policy)--Massachusetts Institute of Technology, Engineering Systems Division, Technology and Policy Program, 2010.Cataloged from PDF version of thesis.Includes bibliographical references (p. 85-87).Public and private organizations try to forecast the future of technological developments and allocate funds accordingly. Based on our interviews with experts from MIT's Entrepreneurship Center, Sloan School of Management, and IBM, and review of literature, we found out that this important fund allocation process is dominated by reliance on expert opinions, which has important drawbacks alongside its advantages. In this Thesis, we introduce a data-driven approach, called early growth technology analysis, to technology forecasting that utilizes diverse information sources to analyze the evolution of promising new technologies. Our approach is based on bibliometric analysis, consisting of three key steps: extraction of related keywords from online publication databases, determining the occurrence frequencies of these keywords, and identifying those exhibiting rapid growth. Our proposal goes beyond the theoretical level, and is embodied in software that collects the required inputs from the user through a visual interface, extracts data from web sites on the fly, performs an analysis on the collected data, and displays the results. Compared to earlier software within our group, the new interface offers a much improved user experience in performing the analysis. Although these methods are applicable to any domain of study, this Thesis presents results from case studies on the fields of solar and geothermal energy. We identified emerging technologies in these specific fields to test the viability of our results. We believe that data-driven approaches, such as the one proposed in this Thesis, will increasingly be used by policy makers to complement, verify, and validate expert opinions in mapping practical goals into basic/applied research areas and coming up with technology investment decisions.by Ayse Kaya Firat.S.M.in Technology and Polic

Aeronautical engineering: A continuing bibliography with indexes (supplement 260)

This bibliography lists 405 reports, articles, and other documents introduced into the NASA scientific and technical information system in December, 1990. Subject coverage includes: design, construction and testing of aircraft and aircraft engines; aircraft components, equipment and systems; ground support systems; and theoretical and applied aspects of aerodynamics and general fluid dynamics

Technology 2001: The Second National Technology Transfer Conference and Exposition, volume 1

Papers from the technical sessions of the Technology 2001 Conference and Exposition are presented. The technical sessions featured discussions of advanced manufacturing, artificial intelligence, biotechnology, computer graphics and simulation, communications, data and information management, electronics, electro-optics, environmental technology, life sciences, materials science, medical advances, robotics, software engineering, and test and measurement

Applications of Artificial Neural Networks (ANNs) in exploring materials property-property correlations

The copyright of this thesis rests with the author and no quotation from it or information derived from it may be published without the prior written consent of the authorThe discoveries of materials property-property correlations usually require prior knowledge or serendipity, the process of which can be time-consuming, costly, and labour-intensive. On the other hand, artificial neural networks (ANNs) are intelligent and scalable modelling techniques that have been used extensively to predict properties from materials’ composition or processing parameters, but are seldom used in exploring materials property-property correlations. The work presented in this thesis has employed ANNs combinatorial searches to explore the correlations of different materials properties, through which, ‘known’ correlations are verified, and ‘unknown’ correlations are revealed. An evaluation criterion is proposed and demonstrated to be useful in identifying nontrivial correlations. The work has also extended the application of ANNs in the fields of data corrections, property predictions and identifications of variables’ contributions. A systematic ANN protocol has been developed and tested against the known correlating equations of elastic properties and the experimental data, and is found to be reliable and effective to correct suspect data in a complicated situation where no prior knowledge exists. Moreover, the hardness increments of pure metals due to HPT are accurately predicted from shear modulus, melting temperature and Burgers vector. The first two variables are identified to have the largest impacts on hardening. Finally, a combined ANN-SR (symbolic regression) method is proposed to yield parsimonious correlating equations by ruling out redundant variables through the partial derivatives method and the connection weight approach, which are based on the analysis of the ANNs weight vectors. By applying this method, two simple equations that are at least as accurate as other models in providing a rapid estimation of the enthalpies of vaporization for compounds are obtained.School of Engineering and Materials Science of Queen Mary, University of London and China Scholarship Council (CSC), for providing Queen Mary - China Scholarship Council Joint PhD Scholarsh

NASA Tech Briefs, February 1996

Topics covered include: Materials; Computer Programs; Mechanics; Machinery/Automation; Manufacturing/Fabrication; Mathematics and Information Sciences; Life Sciences; Books and Reports

NASA Tech Briefs, February 1994

Topics covered include: Test and Measurement; Electronic Components and Circuits; Electronic Systems; Physical Sciences; Materials; Computer Programs; Mechanics; Machinery; Fabrication Technology; Mathematics and Information Sciences; Life Sciences; Books and Report

Knowledge Management approaches to model pathophysiological mechanisms and discover drug targets in Multiple Sclerosis

Multiple Sclerosis (MS) is one of the most prevalent neurodegenerative diseases for which a cure is not yet available. MS is a complex disease for numerous reasons; its etiology is unknown, the diagnosis is not exclusive, the disease course is unpredictable and therapeutic response varies from patient to patient. There are four established subtypes of MS, which are segregated based on different characteristics. Many environmental and genetic factors are considered to play a role in MS etiology, including viral infection, vitamin D deficiency, epigenetical changes and some genes. Despite the large body of diverse scientific knowledge, from laboratory findings to clinical trials, no integrated model which portrays the underlying mechanisms of the disease state of MS is available. Contemporary therapies only provide reduction in the severity of the disease, and there is an unmet need of efficient drugs. The present thesis provides a knowledge-based rationale to model MS disease mechanisms and identify potential drug candidates by using systems biology approaches. Systems biology is an emerging field which utilizes the computational methods to integrate datasets of various granularities and simulate the disease outcome. It provides a framework to model molecular dynamics with their precise interaction and contextual details. The proposed approaches were used to extract knowledge from literature by state of the art text mining technologies, integrate it with proprietary data using semantic platforms, and build different models (molecular interactions map, agent based models to simulate disease outcome, and MS disease progression model with respect to time). For better information representation, disease ontology was also developed and a methodology of automatic enrichment was derived. The models provide an insight into the disease, and several pathways were explored by combining the therapeutics and the disease-specific prescriptions. The approaches and models developed in this work resulted in the identification of novel drug candidates that are backed up by existing experimental and clinical knowledge