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We present a proof of concept that machine learning techniques can be used to predict the properties of CNOHF energetic molecules from their molecular structures. We focus on a small but diverse dataset consisting of 109 molecular…

Materials Science · Physics 2018-06-14 Daniel C. Elton , Zois Boukouvalas , Mark S. Butrico , Mark D. Fuge , Peter W. Chung

Existing methods for structure discovery in time series data construct interpretable, compositional kernels for Gaussian process regression models. While the learned Gaussian process model provides posterior mean and variance estimates,…

Machine Learning · Statistics 2016-11-22 David Janz , Brooks Paige , Tom Rainforth , Jan-Willem van de Meent , Frank Wood

Process mining is a new emerging research trend over the last decade which focuses on analyzing the processes using event log and data. The raising integration of information systems for the operation of business processes provides the…

Software Engineering · Computer Science 2019-09-16 B. Kamala

To understand and predict the performance of scientific applications, several analytical and machine learning approaches have been proposed, each having its advantages and disadvantages. In this paper, we propose and validate a hybrid…

Performance · Computer Science 2019-02-27 Huda Ibeid , Siping Meng , Oliver Dobon , Luke Olson , William Gropp

We describe algorithms for learning Bayesian networks from a combination of user knowledge and statistical data. The algorithms have two components: a scoring metric and a search procedure. The scoring metric takes a network structure,…

Artificial Intelligence · Computer Science 2015-05-19 David Heckerman , Dan Geiger , David Maxwell Chickering

While machine learning has emerged in recent years as a useful tool for rapid prediction of materials properties, generating sufficient data to reliably train models without overfitting is still impractical for many applications. Towards…

Materials Science · Physics 2022-07-29 Rees Chang , Yu-Xiong Wang , Elif Ertekin

Machine learning interatomic potentials have revolutionized complex materials design by enabling rapid exploration of material configurational spaces via crystal structure prediction with ab initio accuracy. However, critical challenges…

Academic Data Mining was one of emerging field which comprise procedure of examined students details by different elements such as earlier semester marks, attendance, assignment, discussion, lab work were of used to improved bachelor…

Computers and Society · Computer Science 2018-02-15 Fahad Razaque , Nareena Soomro , Shoaib Ahmed Shaikh , Safeeullah Soomro , Javed Ahmed Samo , Natesh Kumar , Huma Dharejo

We demonstrate a machine learning approach designed to extract hidden chemistry/physics to facilitate new materials discovery. In particular, we propose a novel method for learning latent knowledge from material structure data in which…

Materials Science · Physics 2021-08-03 Tien-Cuong Nguyen , Van-Quyen Nguyen , Van-Linh Ngo , Quang-Khoat Than , Tien-Lam Pham

In this study, we establish a basis for selecting similarity measures when applying machine learning techniques to solve materials science problems. This selection is considered with an emphasis on the distinctiveness between materials that…

Machine Learning · Computer Science 2019-03-27 Tran-Thai Dang , Tien-Lam Pham , Hiori Kino , Takashi Miyake , Hieu-Chi Dam

Machine learning (ML)-accelerated discovery requires large amounts of high-fidelity data to reveal predictive structure-property relationships. For many properties of interest in materials discovery, the challenging nature and high cost of…

Chemical Physics · Physics 2021-11-04 Aditya Nandy , Chenru Duan , Heather J. Kulik

Predicting the physico-chemical properties of pure substances and mixtures is a central task in thermodynamics. Established prediction methods range from fully physics-based ab-initio calculations, which are only feasible for very simple…

Machine Learning · Computer Science 2024-12-02 Johannes Zenn , Dominik Gond , Fabian Jirasek , Robert Bamler

Currently, the growth of material data from experiments and simulations is expanding beyond processable amounts. This makes the development of new data-driven methods for the discovery of patterns among multiple lengthscales and time-scales…

Machine Learning · Computer Science 2020-10-14 Anke Stoll , Peter Benner

High-throughput computational and experimental design of materials aided by machine learning have become an increasingly important field in material science. This area of research has emerged in leaps and bounds in the thermal sciences, in…

Materials Science · Physics 2019-06-17 Hang Zhang , Kedar Hippalgaonkar , Tonio Buonassisi , Ole M. Løvvik , Espen Sagvolden , Ding Ding

Topological materials present unconventional electronic properties that make them attractive for both basic science and next-generation technological applications. The majority of currently known topological materials have been discovered…

Materials Science · Physics 2023-02-14 Andrew Ma , Yang Zhang , Thomas Christensen , Hoi Chun Po , Li Jing , Liang Fu , Marin Soljačić

Now a day's students have a large set of data having precious information hidden. Data mining technique can help to find this hidden information. In this paper, data mining techniques name Byes classification method is used on these data to…

Databases · Computer Science 2012-03-26 Umesh Kumar Pandey , Saurabh Pal

Scientific discovery evolves from the experimental, through the theoretical and computational, to the current data-intensive paradigm. Materials science is no exception, especially for computational materials science. In recent years, great…

Materials Science · Physics 2018-04-24 Tao Qiang , Honghong Gao

Machine Learning (ML) plays an increasingly important role in the discovery and design of new materials. In this paper, we demonstrate the potential of ML for materials research using hard-magnetic phases as an illustrative case. We build…

Materials Science · Physics 2018-10-04 Johannes J. Möller , Wolfgang Körner , Georg Krugel , Daniel F. Urban , Christian Elsässer

Machine Learning is a powerful tool to reveal and exploit correlations in a multi-dimensional parameter space. Making predictions from such correlations is a highly non-trivial task, in particular when the details of the underlying dynamics…

High Energy Physics - Phenomenology · Physics 2019-01-30 Christoph Englert , Peter Galler , Philip Harris , Michael Spannowsky

The discovery and optimization of high-performance materials is the basis for advancing energy conversion technologies. To understand composition-property relationships, all available data sources should be leveraged: experimental results,…

Materials Science · Physics 2025-03-03 Lei Zhang , Markus Stricker