Dataset | Rank | Molecular descriptors | 3D descriptors from crystal structure? | Melting point descriptor included | Lattice energy descriptor included | Method | R2 | RMSE (kJ/mol) |
---|---|---|---|---|---|---|---|---|
Avdeef_ExDPs_Cal_CS_False | 1st | IntegSub, SiRMSSub | False | True | False | RFR | 0.63 | 8.56 |
Avdeef_ExDPs_Cal_CS_False | 2nd | IntegSub, SiRMSSub | False | False | False | RFR | 0.63 | 8.58 |
Avdeef_ExDPs_Cal_CS_True | 1st | IntegSub, SiRMSSub | False | True | False | RFR | 0.26 | 11.45 |
Avdeef_ExDPs_Cal_CS_True | 2nd | IntegSub, SiRMSSub | False | True | True | RFR | 0.26 | 11.47 |
Avdeef_ExDPs_CS_False | 1st | Rdk | False | False | False | RFR | 0.34 | 13.82 |
Avdeef_ExDPs_CS_False | 2nd | Rdk | False | True | False | RFR | 0.34 | 13.84 |
Avdeef_ExDPs_CS_True | 1st | 3D | True | False | True | RFR | 0.18 | 14.93 |
Avdeef_ExDPs_CS_True | 2nd | 3D | True | True | True | RFR | 0.18 | 14.95 |