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ResourceOpen Access5 Jan 2023 Nature Microbiology Fast and effective protein model refinement using deep graph neural networks Deep graph neural networks can refine a predicted protein model efficiently with less computing resources. The accuracy is comparable to that of the leading physics-based meth...
Chemical reactions can be predicted by thermodynamic calculation. However, the results obtained by computation heavily rely on the accuracy of the data which is employed in these calculations. Thermodynamic properties of solid phases have been derived by solubility measurements[7,8,279,286]and computati...
A common operation in materials science and inorganic chemistry is to characterize a material with powder X-ray diffraction. One then typically compares the measured spectrum with some reference, which might be a predicted pattern, a single-crystal structure, an entry from a reference database or ...
In this paper, we predicted the impedance spectrum by the battery charging voltage curve and optimized the input based on electrochemical mechanistic analysis and machine learning. The internal electrochemical relationships between the charging curve, incremental capacity curve, and the impedance spectrum ...
In addition, for the seven estates we considered, estate identity can be predicted perfectly from chromatograms, independent of vintage, while vintage could be recovered with 27% accuracy, and up to 50% correct when targeting a specific part of the chromatograms. Other groups have recently ...
The growth does not reach a clear saturation even after 168 h and resembles standard monolayer growth model (Supplementary Note 4), although the real growth is slightly less steep than predicted by the model. We checked that surface OH groups not yet reacted with SAM and the amount of ...
Volume 84, Issue 1, 2023 Efficient thermal management and all-season energy harvesting using adaptive radiative cooling and a thermoelectric power generator The cover illustrates the concept of achieving all-season energy management in buildings through the integration of passive radiative cooling and ther...