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Updated: Jul 20, 2026

Construction of Models for Nondestructive Prediction of Ingredient Contents in Blueberries by Near-infrared Spectroscopy Based on HPLC Measurements
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Construction of Models for Nondestructive Prediction of Ingredient Contents in Blueberries by Near-infrared Spectroscopy Based on HPLC Measurements

Published on: June 28, 2016

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机器学习模型用于ABX3材料的高效属性预测:一种高吞吐量方法

Soundous Touati1,2, Ali Benghia1, Zoulikha Hebboul3

  • 1Laboratoire de Physique des Matériaux, Université Amar Telidji de Laghouat, BP 37G, Laghouat 03000, Algeria.

ACS omega
|December 9, 2024
PubMed
概括

机器学习,特别是极端梯度提升 (XGBoost) 算法,加速了新型ABX3材料的发现. 这种方法使用密度函数理论 (DFT) 数据来预测材料属性,如空间组,体积和能量,从而使新化合物的探索更快.

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Author Spotlight: A Computational Approach to Decipher Amino Acid Preferences in Multispecific Protein-Protein Interactions06:50

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相关概念视频

Predicting Molecular Geometry02:27

Predicting Molecular Geometry

VSEPR Theory for Determination of Electron Pair Geometries
Predicting Reaction Outcomes02:24

Predicting Reaction Outcomes

Kinetics describes the rate and path by which a reaction occurs. In contrast, thermodynamics deals with state functions and describes the properties, behavior, and components of a system. It is not concerned with the path taken by the process and cannot address the rate at which a reaction occurs. Although it does provide information about what can happen during a reaction process, it does not describe the detailed steps of what appears on an atomic or a molecular level. On the other hand,...
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Predicting Products: SN1 vs. SN2

Nucleophilic substitution reactions of alkyl halides can proceed via an SN1 or an SN2 mechanism. While in SN2 reactions, the nucleophile attacks the substrate simultaneously as the leaving group departs, in SN1 reactions, the substrate first dissociates to give the carbocation intermediate. Various factors such as the structure of the substrate, the strength of the nucleophile, and the nature of the solvent promote one mechanism over the other.
With increased substitution on the alkyl halide,...
Predicting Products: Substitution vs. Elimination02:52

Predicting Products: Substitution vs. Elimination

When a nucleophile and an alkyl halide react, nucleophilic substitution and β-elimination reactions compete to generate products.
The following factors can influence the mechanisms competing against each other:
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Prediction Intervals

The interval estimate of any variable is known as the prediction interval. It helps decide if a point estimate is dependable.
However, the point estimate is most likely not the exact value of the population parameter, but close to it. After calculating point estimates, we construct interval estimates, called confidence intervals or prediction intervals. This prediction interval comprises a range of values unlike the point estimate and is a better predictor of the observed sample value, y. 
The...
Classification and Mechanical Properties of Synthetic Polymers01:28

Classification and Mechanical Properties of Synthetic Polymers

Synthetic polymers are classified as elastomers, fibers, or plastics based on their crystallinity. Crystallinity, the degree of long-range order in the solid state, influences the mechanical properties (stretching or contracting) of elastomers. Elastomers are flexible polymers that can expand or contract easily upon the application of an external force. They have numerous crosslinks that pull them back into their original shape when stress is removed. Silicones, for instance, are highly elastic...