The prediction results of the 60 organic cocrystals using artificial neural network models (g cm−3 for the density units).
| No. | Co-formers | Ref. code | ρ exp | ρ ANN | Re% |
|---|---|---|---|---|---|
| Training dataset | |||||
| 1 | CL-20:TNT | IZUZUZ | 1.911 | 1.930 | 0.994 |
| 2 | CL-20:AZ2 | TETTAQ | 1.939 | 1.938 | −0.052 |
| 3 | CL-20:NEX-1 | WEPGEG | 1.882 | 1.874 | −0.425 |
| 4 | CL-2:TODAAZ | HIVGAW | 1.971 | 1.958 | −0.660 |
| 5 | CL-20:BQN | ROSMOD | 1.737 | 1.745 | 0.461 |
| 6 | CL-20:DNB | TIVJUF | 1.880 | 1.881 | 0.053 |
| 7 | CL-20:4,5-MDNI | NILCIX | 1.882 | 1.877 | −0.266 |
| 8 | HMX:PNO | WEPTAP | 1.700 | 1.697 | −0.176 |
| 9 | HMX:FA | ZEZHET | 1.687 | 1.687 | 0 |
| 10 | BTF:TNA | ZEVNUL | 1.811 | 1.819 | 0.442 |
| 11 | BTF:MATNB | GEXMON | 1.804 | 1.814 | 0.554 |
| 12 | BTF:TNA | GEXMIH | 1.884 | 1.867 | −0.902 |
| 13 | TNT:NNAP | TOZMUS | 1.539 | 1.565 | 1.689 |
| 14 | TNT:1-BN | URIJAH | 1.737 | 1.698 | −2.245 |
| 15 | TNT:Ant | URIJEL | 1.515 | 1.532 | 1.122 |
| 16 | TNT:9-BN | URIJIP | 1.688 | 1.715 | 1.600 |
| 17 | TNT:Per | URIJUB | 1.531 | 1.536 | 0.327 |
| 18 | TNT:T2 | URIKEM | 1.677 | 1.675 | −0.119 |
| 19 | TNT:DMB | URILEN | 1.501 | 1.508 | 0.466 |
| 20 | ABA:TNT | URILUD | 1.594 | 1.589 | −0.314 |
| 21 | MACIC:TZM | ACERAD | 1.605 | 1.623 | 1.121 |
| 22 | MBD:MTNB | DIFZOK | 1.522 | 1.480 | −2.760 |
| 23 | PM:UREA | EFOZAB03 | 1.644 | 1.648 | 0.243 |
| 24 | MC:PC | FIXROV01 | 1.606 | 1.661 | 3.425 |
| 25 | NDT:THTZT | FOYSUJ | 1.664 | 1.657 | −0.421 |
| 26 | IDT:NTZ | FUFSOQ | 1.644 | 1.651 | 0.426 |
| 27 | DNBA:BA | GAUTAM15 | 1.697 | 1.655 | −2.475 |
| 28 | PZ:OA | GUDSUV | 1.609 | 1.627 | 1.119 |
| 29 | TNP:MDNI | HARJOB | 1.769 | 1.768 | −0.057 |
| 30 | NF:CA | LEWTAK | 1.627 | 1.627 | 0 |
| 31 | NF:UREA | ORUXUV | 1.661 | 1.652 | −0.542 |
| 32 | NPO:PA | OWIYEZ | 1.682 | 1.653 | −1.724 |
| 33 | UREA:CA | PANVUV | 1.672 | 1.654 | −1.077 |
| 34 | PZCX:DHXBED | PAQNOM | 1.628 | 1.608 | −1.229 |
| 35 | DNPA:ODADA | QARQUY | 1.775 | 1.772 | −0.169 |
| 36 | TNP:TAD | QONYUP | 1.685 | 1.655 | −1.780 |
| 37 | IZO:DLTA | RUWPEG | 1.656 | 1.648 | −0.483 |
| 38 | IZO:LTA | UHACIQ | 1.631 | 1.646 | 0.920 |
| 39 | IZO:LTA | UHAFEP | 1.607 | 1.616 | 0.560 |
| 40 | DNBZA:TZ | UNAWUD | 1.640 | 1.655 | 0.915 |
| 41 | TZTM:HP | YAFFUJ | 1.636 | 1.635 | −0.061 |
| 42 | BM:TNP | YUQHEY | 1.616 | 1.663 | 2.908 |
| Test dataset | |||||
| 43 | CL-20:MTNP | QAPNAZ | 1.932 | 1.928 | −0.207 |
| 44 | CL-20:GTA | XAQFUS | 1.650 | 1.571 | −4.788 |
| 45 | CL-20:NFQN | ROSMIX | 1.774 | 1.659 | −6.483 |
| 46 | DHDS:TZM | ACETEJ | 1.625 | 1.655 | 1.846 |
| 47 | AB:MTNB | FONHOH | 1.442 | 1.513 | 4.924 |
| 48 | DNBA:TA | IJAKAH | 1.635 | 1.655 | 1.223 |
| 49 | NMI:NMI | ITIXUE | 1.660 | 1.657 | −0.181 |
| 50 | AN:HP | JOZZED | 1.614 | 1.647 | 2.045 |
| 51 | Urea:OA | UROXAM | 1.679 | 1.605 | −4.407 |
| Validation dataset | |||||
| 52 | CL-20:DNG | JABYOD | 1.750 | 1.770 | 1.143 |
| 53 | HMX:PDCA | ZEZGOC | 1.630 | 1.658 | 1.718 |
| 54 | BTF:TNB | GEXMED | 1.806 | 1.838 | 1.772 |
| 55 | TNT:DMDBT | URIKUC | 1.496 | 1.523 | 1.805 |
| 56 | TNT:PDA | URILAJ | 1.578 | 1.561 | −1.077 |
| 57 | TNT:TNB | NIBJUF | 1.640 | 1.653 | 0.793 |
| 58 | DNBZA:NA | AWUDEB | 1.607 | 1.671 | 3.983 |
| 59 | PZCX:OA | UZODUK | 1.628 | 1.651 | 1.413 |
| 60 | TZA:NDTZI | VAZBIJ | 1.790 | 1.698 | −5.140 |