| 单词 | Chemical space |
| 释义 |
Chemical space
原声例句
自然杂志：科技 ANDY COOPER: If you work out the number of possible combinations of the components in the experiment, it's something like 98 million, so the robot uses an optimisation algorithm using a method called Bayesian optimisation to navigate that chemical space. ANDY COOPER：如果你计算出实验中成分的可能组合数量，大约有 9800 万种， 因此机器人使用一种优化算法， 使用一种称为贝叶斯优化的方法来导航该化学空间。
英语百科
Chemical space![View of PubChem chemical space; a projection of the 42-dimensional MQN-property space of PubChem (with 5 virtually created libraries of compounds) using PCA. Color coding is according to fraction (blue 0, red 1) of ring atoms in molecules.[1]](/uploads/202501/04/ChemicalSpace3341.png) Chemical space is the space spanned by all possible (i.e. energetically stable) molecules and chemical compounds – that is, all stoichiometric combinations of electrons and atomic nuclei, in all possible topology isomers. Chemical reactions allow us to move in chemical space. The mapping between chemical space and molecular properties is often not unique, meaning that there can be very different molecules exhibiting very similar properties. Material design and drug discovery both involve the exploration of chemical space. |
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