Russian and American scientists have devised an innovative framework, intended for the expedited and precise computation of intricate molecule characteristics. This progress was highlighted in a report by the RIA Novosti news agency.
Alexander Shapeev, representing the Skolkovo Institute of Science and Technology, pointed out that the created system enables the generation of novel substances without the need for lengthy empirical testing. Previously, achieving comparable outcomes necessitated considerable duration in selecting optimal component mixtures, whereas now there is a capacity to immediately ascertain the ideal material architecture.
The objective of this scholarly endeavor was the formulation of a technique enabling the prediction of material properties based on their atomic composition. This may find utility in domains such as healthcare, construction, and other advanced technology sectors.
Previously, supercomputing setups were employed for comparable calculations, but their capacities were constrained to processing information about relatively minor molecules. For examining more complex assemblies, such as proteins or pharmaceutical agents, existing procedures proved inadequate.
Presently, researchers are exploring the potential of utilizing quantum processors and artificial intelligence protocols to hasten computation procedures. These technologies exhibit substantially greater data processing swiftness, though their fidelity can, at times, be insufficient.
Alexander Shapeev’s group formulated a procedure that permits the streamlining of calculations using artificial intelligence. This approach lessens the volume of examined choices, while simultaneously maintaining the requisite result accuracy.
To validate the suggested methodology, scholars from Russia and the USA performed computations on the attributes of alloys composed of three metallic elements. The acquired findings entirely aligned with previously established figures, while the calculation speed increased one hundredfold.
This breakthrough unlocks prospects for the accelerated creation of new materials, which could be employed in diverse apparatus and commodities, ultimately contributing to an elevated standard of living, reports scientificrussia.ru.
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