Chem. J. Chinese Universities ›› 2023, Vol. 44 ›› Issue (2): 20220459.doi: 10.7503/cjcu20220459
• Physical Chemistry • Previous Articles Next Articles
CHEN Shaochen1, CHENG Min1, WANG Shihui1, WU Jinkui1, LUO Lei1, XUE Xiaoyu1, JI Xu1, ZHANG Changchun2, ZHOU Li1()
Received:
2022-07-06
Online:
2023-02-10
Published:
2022-09-29
Contact:
ZHOU Li
E-mail:chezli@scu.edu.cn
Supported by:
CLC Number:
TrendMD:
CHEN Shaochen, CHENG Min, WANG Shihui, WU Jinkui, LUO Lei, XUE Xiaoyu, JI Xu, ZHANG Changchun, ZHOU Li. Transfer Learning Modeling for Predicting the Methane and Hydrogen Delivery Capacity of Metal-organic Frameworks[J]. Chem. J. Chinese Universities, 2023, 44(2): 20220459.
Index | Task name | Delivery condition | Gas type | Amount |
---|---|---|---|---|
D0 | Source task | 298 K/65 bar—298 K/5.8 bar | Methane | 12020 |
D1 | Task T1 | 233 K/65 bar—358 K/5.8 bar | Methane | 12020 |
D2 | Task T2 | 198 K/100 bar—298 K/5 bar | Hydrogen | 12020 |
Table 1 Delivery capacity data sets of MOFs
Index | Task name | Delivery condition | Gas type | Amount |
---|---|---|---|---|
D0 | Source task | 298 K/65 bar—298 K/5.8 bar | Methane | 12020 |
D1 | Task T1 | 233 K/65 bar—358 K/5.8 bar | Methane | 12020 |
D2 | Task T2 | 198 K/100 bar—298 K/5 bar | Hydrogen | 12020 |
Task | ST | RF | ExF | GB | SVM | DL | TL |
---|---|---|---|---|---|---|---|
T1 | 0.557 | 0.844 | 0.874 | 0.854 | 0.859 | 0.926 | 0.968 |
T2 | 0.357 | 0.797 | 0.820 | 0.825 | 0.834 | 0.912 | 0.945 |
Table 2 R2 of different models in two tasks
Task | ST | RF | ExF | GB | SVM | DL | TL |
---|---|---|---|---|---|---|---|
T1 | 0.557 | 0.844 | 0.874 | 0.854 | 0.859 | 0.926 | 0.968 |
T2 | 0.357 | 0.797 | 0.820 | 0.825 | 0.834 | 0.912 | 0.945 |
Task | ST | RF | ExF | GB | SVM | DL | TL |
---|---|---|---|---|---|---|---|
T1 | 0.595 | 0.820 | 0.859 | 0.879 | 0.873 | 0.962 | 0.984 |
T2 | 0.789 | 0.747 | 0.785 | 0.812 | 0.852 | 0.914 | 0.964 |
Table 3 R2 of different models in two tasks with TOP-100 MOFs
Task | ST | RF | ExF | GB | SVM | DL | TL |
---|---|---|---|---|---|---|---|
T1 | 0.595 | 0.820 | 0.859 | 0.879 | 0.873 | 0.962 | 0.984 |
T2 | 0.789 | 0.747 | 0.785 | 0.812 | 0.852 | 0.914 | 0.964 |
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