Designing High-Refractive Index Polymers Using Materials Informatics †
Abstract
:1. Introduction
2. Materials and Methods
2.1. Polymer Properties
2.2. Machine Learning
2.3. Computational Details
3. Results and Discussion
3.1. Analysis of Regression Models
3.2. Molecular Evolution Analysis
3.3. Comparison with DFT
3.4. Analysis of Selected Monomers
4. Conclusions
Supplementary Materials
Acknowledgments
Author Contributions
Conflicts of Interest
Abbreviations
QC | Quantum Chemistry |
QSPR | Quantitative Structure Property Relationship |
ML | Machine Learning |
DFT | Density Functional Theory |
TD-DFT | Time-Dependent Density Functional Theory |
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Property | Range | |||
---|---|---|---|---|
n | 237 | 1.34–1.71 | 120 | 117 |
195 | 0.84–2.1 | 99 | 96 | |
(C) | 601 | −143–399 | 304 | 297 |
(C) | 175 | 125–563 | 90 | 85 |
Model | Property | Calibration | Testing | ||
---|---|---|---|---|---|
PLSR | n | 0.79 | 0.04 (0.03) | 0.79 | 0.04 (0.03) |
(C) | 0.81 | 52 (34) | 0.83 | 49 (38) | |
(C) | 0.61 | 49 (24) | 0.62 | 51 (41) | |
RF | n | 0.83 | 0.03 (0.01) | 0.88 | 0.03 (0.02) |
(C) | 0.86 | 44 (14) | 0.88 | 40 (30) | |
(C) | 0.80 | 35 (12) | 0.72 | 45 (30) | |
0.64 | 0.13 (0.04) | 0.66 | 0.14 (0.08) |
Solvent | #Samples | I | PS | S | ||
---|---|---|---|---|---|---|
CHCl | 136 | 53 | 34 | 48 | 0.56 | 0.50 |
NMP | 145 | 10 | 42 | 93 | 0.62 | 0.36 |
DMAc | 105 | 8 | 41 | 56 | 0.52 | 0.48 |
DMSO | 154 | 19 | 56 | 79 | 0.53 | 0.58 |
THF | 120 | 15 | 59 | 46 | 0.49 | 0.62 |
Structure | MW | ||||||||
---|---|---|---|---|---|---|---|---|---|
M0001 | 927 | 1.98 ± 0.11 | 256 ± 27 | 438 ± 65 | 1.35 ± 0.23 | 1.79 | 7.79 | 0.09 | 367 |
M0002 | 570 | 1.75 ± 0.05 | 226 ± 62 | 456 ± 56 | 1.37 ± 0.32 | 1.72 | 22.85 | 0.07 | 356 |
M0003 | 571 | 1.74 ± 0.15 | 210 ± 51 | 398 ± 84 | 1.29 ± 0.16 | 1.67 | 5.85 | 0.09 | 420 |
M0004 | 663 | 1.79 ± 0.10 | 242 ± 50 | 408 ± 65 | 1.36 ± 0.31 | 1.65 | 7.45 | 0.38 | 411 |
M0005 | 801 | 1.80 ± 0.04 | 222 ± 47 | 466 ± 50 | 1.36 ± 0.22 | 1.98 | 1.98 | 0.05 | 429 |
M0006 | 716 | 1.84 ± 0.06 | 206 ± 41 | 396 ± 74 | 1.27 ± 0.16 | 1.80 | 10.88 | −0.12 | 299 |
M0007 | 637 | 1.78 ± 0.14 | 223 ± 42 | 439 ± 81 | 1.37 ± 0.25 | 1.76 | 3.49 | −0.05 | 455 |
M0008 | 596 | 1.78 ± 0.09 | 180 ± 64 | 370 ± 87 | 1.33 ± 0.32 | 1.70 | 13.13 | −0.03 | 347 |
M0009 | 649 | 1.72 ± 0.04 | 198 ± 85 | 387 ± 79 | 1.63 ± 0.44 | 1.90 | 33.36 | 0.03 | 257 |
M0010 | 935 | 1.77 ± 0.11 | 226 ± 38 | 428 ± 60 | 1.44 ± 0.35 | 1.73 | 24.80 | −0.13 | 305 |
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Venkatraman, V.; Alsberg, B.K. Designing High-Refractive Index Polymers Using Materials Informatics. Polymers 2018, 10, 103. https://doi.org/10.3390/polym10010103
Venkatraman V, Alsberg BK. Designing High-Refractive Index Polymers Using Materials Informatics. Polymers. 2018; 10(1):103. https://doi.org/10.3390/polym10010103
Chicago/Turabian StyleVenkatraman, Vishwesh, and Bjørn Kåre Alsberg. 2018. "Designing High-Refractive Index Polymers Using Materials Informatics" Polymers 10, no. 1: 103. https://doi.org/10.3390/polym10010103