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在解码器-GPT分子生成中的可变温度令牌采样可以产生更强大和更强大的虚拟选库.

Mauricio Cafiero1

  • 1Department of Chemistry, University of Reading, Reading, RG1, UK. m.cafiero@reading.ac.uk.

Physical chemistry chemical physics : PCCP
|June 25, 2025
PubMed
概括

在生成预训练变压器 (GPT) 中采用可变温度采样,可以创建更大,更有效的分子选库. 这种方法优于制造HMG-coenzyme-A减少酶抑制剂的传统技术.

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¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR01:15

¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR

The axial and equatorial protons in cyclohexane can be distinguished by performing a variable-temperature NMR experiment. In this process, except for one proton, the remaining eleven protons are replaced by deuterium. The deuterium substitution avoids the possible peak splitting caused by the spin-spin coupling between the adjacent protons. The remaining proton flips between the axial and equatorial positions.