![]() In contrast, although recent progress in high-throughput data generation has enabled the generation of uniform reaction-based datasets, current prediction models suggest that complex parameterization is required for each individual case to achieve good results. However, the underlying fundamentals have not been transferred to the prediction of chemical reactivity. ![]() ![]() In this context, the prediction of molecular properties or biological activities for a target molecule (quantitative structure-property relationships ) has been widely investigated, with great focus on developing new and general molecular representations. Statistical data-based prediction models have found widespread application in nearly all areas of science, including chemistry.
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