Society for the History of Alchemy and Chemistry Award Scheme 2018doi:10.1080/00026980.2017.1429138NoneAmbix
yet a considerable proportion is also captured non-digitally and reported in ways non-accessible to both humans and their computational agents. Chemical research is still largely centred around paper-based lab notebooks, and the publication of data is often more an afterthought...
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Covalent organic frameworks, cross-linked crystalline polymers constructed from rigid organic precursors connected by covalent interactions, have emerged as a promising class of nanoporous materials owing to their highly desirable combination of attribut
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As should be evident from this paper, data quality and curation are of foremost concern in the delivery of a web-based resource to serve environmental scientists and other potential users of the Dashboard. A great deal of attention is paid to data quality and curation within the DSSTox project...
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Building blocks This reduction in the scale of the problem is achieved by applying some logic. A typical ML approach would be to throw a vast training set at the algorithm, with some components not so closely related to the target. Instead, Huang and von Lilienfeld devised a scheme for iden...
·SbCl6(bottom, 500 MHz). Full spectra are shown in Supplementary Figs.26and32, respectively. The peaks of2are labelled according to the numbering scheme shown in Fig.2. Asterisks denote signals corresponding to R2OH+(R = H or Et), formed as a byproduct from the reaction of the...
In materials science and chemistry, most tasks involve graph-level predictions, which will be the focus of this paper. The concept of graphs is used in mathematical chemistry to represent the structure of compounds. The molecular structure is represented by an undirected graph, where nodes ...