Table 3 Model performance on CoREMOF dataset. Root-mean-square-deviation (RMSD) and coefficient of determination (R\(^2\) score) results in predicting the Henry’s coefficient (log k\(_{H}\)) for CO\(_{2}\) and CH\(_{4}\) and gas uptakes for CH\(_{4}\) for the CoREMOF dataset. Different sets of features (S = baseline structural, T = topological, T + WE = topological and word embeddings) are shown.
Target | RMSD | R\(^2\) score | ||||||
|---|---|---|---|---|---|---|---|---|
S | T | T + WE | \({{\Delta }}\) | S | T | T + WE | \({{\Delta }}\) | |
log(K\(_{H}\)) CO\(_2\) | 0.90 | 0.73 | 0.60 | 33.3% | 0.26 | 0.53 | 0.69 | 165% |
log(K\(_{H}\)) CH\(_4\) | 0.34 | 0.30 | 0.24 | 29.4% | 0.55 | 0.65 | 0.78 | 41.2% |
5.8 bar CH\(_4\) | 27.15 | 22.00 | 20.19 | 25.7% | 0.47 | 0.65 | 0.71 | 51.1% |
65 bar CH\(_4\) | 32.06 | 25.57 | 24.57 | 23.1% | 0.76 | 0.85 | 0.87 | 14.5% |
