基于关键性质的机器和深度学习模型,用于预测基于关键性质的异环基烯化合物的高压密度
Amir Hossein Sheikhshoaei1, Ali Khoshsima2,3
1School of Petroleum and Chemical Engineering, Hakim Sabzevari University, Sabzevar, Iran.
Scientific reports
|July 14, 2025
概括
机器学习准确地预测使用关键性质的thiophene衍生物的高压密度. 轻GBM模型展示了卓越的性能,为材料科学应用提供了有价值的工具.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 化学工程是化学工程的重要组成部分.
背景情况:
- 烯衍生物在材料科学中对于有机半导体,制药和聚合物至关重要.
- 准确预测热物理性质,如高压密度,对于材料设计和性能至关重要.
- 了解这些特性对于涉及极端条件的应用是必不可少的.
研究的目的:
- 使用机器学习和深度学习模型预测七种硫衍生物的高压密度.
- 为了评估各种模型的性能,包括决策树,AdaBoost-DT,LightGBM,GBoost,TabNet和DNN.
- 根据关键性质确定最有效的模型,以准确地预测密度.
主要方法:
- 作为输入参数,利用了关键性质 (关键温度,压力,体积,离心系数) 和沸点/分子量.
- 采用了一套机器学习和深度学习算法:决策树 (DT),自适应提升决策树 (AdaBoost-DT),LightGBM,梯度提升 (GBoost),TabNet和深度神经网络 (DNN).
- 应用统计错误评估指标 (AAPRE,RMSE,R2) 和数据验证的杆方法.
主要成果:
- 轻GBM模型表现出卓越的性能,平均绝对百分比相对误差 (AAPRE) 为0.0231.
- 该模型还报告了0.3499的根平均平方误差 (RMSE) 和0.9999.99的确定系数 (R2).
- 杆方法证实了99.10%的数据的有效性,表明模型可靠性强.
结论:
- 关键性质是预测硫衍生物的高压密度的有效输入.
- 在这种类型的化合物中,LightGBM模型提供了一种可靠和准确的方法来预测高压密度.
- 这种预测能力是推进材料科学和在极端条件下设计材料的宝贵工具.
更多相关视频
相关概念视频
01:13Five-Membered Heterocyclic Aromatic Compounds: Overview
4.3K
Heterocyclic aromatic compounds are cyclic compounds that are aromatic and have one or more heteroatoms—atoms other than carbon, in the ring. Depending upon the number of atoms present in the ring, they can be either five or six-membered. Examples of five-membered heterocyclic aromatic compounds include pyrrole, furan, thiophene, and imidazole. Pyrrole consists of one nitrogen atom having one lone pair of electrons. Furan and thiophene have one oxygen and one sulfur heteroatom,...
4.3K
02:27Predicting Molecular Geometry
36.1K
VSEPR Theory for Determination of Electron Pair Geometries
36.1K
01:25Basicity of Heterocyclic Aromatic Amines
6.3K
Heterocyclic amines, where the N atom is a part of an alicyclic system, are similar in basicity to alkylamines. Interestingly, the heterocyclic amine having a nitrogen atom as part of an aromatic ring has much less basicity than its corresponding alicyclic counterpart. For this reason, as presented in Figure 1, piperidine (pKb = 2.8) is significantly more basic than pyridine (pKb = 8.8).
6.3K
01:14NMR Spectroscopy of Aromatic Compounds
5.0K
Aromatic compounds can be identified or analyzed using proton NMR and carbon‐13 NMR. Typically, aromatic hydrogens or hydrogens directly bonded to the aromatic rings are strongly deshielded by the aromatic ring current. Therefore, they absorb in the range of 6.5–8.0 ppm in proton NMR spectra. For instance, aromatic hydrogens directly bonded to the benzene ring absorb at 7.3 ppm. However, aromatic hydrogens of larger rings absorb farther upfield or downfield than the ideal range.
5.0K
01:18Aromatic Hydrocarbon Cations: Structural Overview
3.0K
Cycloheptatriene is a neutral monocyclic unsaturated hydrocarbon that consists of an odd number of carbon atoms and an intervening sp3 carbon in the ring. The three double bonds in the ring correspond to 6 π electrons, which is a Huckel number, and therefore satisfies the criteria of 4n + 2 π electrons. However, the intervening sp3 carbon disrupts the continuous overlap of p orbitals. As a result, cycloheptatriene is not aromatic.
Removing one hydrogen from the intervening CH2 group...
Removing one hydrogen from the intervening CH2 group...
3.0K
02:27Predicting Products: SN1 vs. SN2
14.0K
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,...
With increased substitution on the alkyl halide,...
14.0K