Journal of chemical information and computer sciences.

By A. W., W. A. Wan. 1995

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Citations in the corpus

Machine Learning Energies of 2 Million Elpasolite (ABC_{2}D_{6}) Crystals. (2015, background): “3General Chemistry, Free University of Brussels, Pleinlaan 2, 1050 Brussels, Belgium (Dated: July 28, 2016) Elpasolite is the predominant quaternary crystal structure (AlNaK2F6 prototype) reported in the Inorganic Crystal Structure Database.”
Topological materials discovery from crystal symmetry (2021, methodology): “Utilizing the resources of the ICSD [13, 14] and the Materials Project [363], researchers applied the theories of TQC [39, 40, 96, 117–119] and SIs [150, 152, 154, 155] to the automated output of thousands of first-principles investigations of nonmagnetic chemical compounds, resulting in massive dat”
Optimal Design of Experiments by Combining Coarse and Fine Measurements. (2017, methodology): “We use a standard dataset of the solubility of 1144 organic molecules [27], and describe the molecule by concatenating the Avalon Fingerprint [28], the MACCS Fingerprint [29], and the 1024-bit Morgan6 Fingerprint [24].”
Graph kernels for chemical informatics (2005, unknown): “The corresponding F kernel is given by: k t d (u, v) = 2k d (u, v) k d (u, u) + k d (v, v) (10) The F similarity is also a special case of the more general Tversky similarity [Tversky, 1977, Rouvray, 1992] defined by: k t d (u, v) = 2k d (u, v) αk d (u, u) + βk d (v, v) (11)”
Covid-19: automatic detection from X-ray images utilizing transfer learning with convolutional neural networks (2020, methodology): “Data Augmentation Data augmentation is an important technique that enhances the training set of a network and is used mainly when the training dataset contains only a few samples [16].”
Crystal structure representations for machine learning models of formation energies (2015, result): “Since the MP database is derived from the ICSD [40, 41], the distribution of elements in the extracted systems roughly match their occurrence in published materials in the literature.”
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis (2012, background): “The structure of Li4SnS4 itself is currently not reported in the Inorganic Crystal Database (ICSD) [34] or the Materials Project.”