From: Force field-inspired transformer network assisted crystal density prediction for energetic materials
Molecule families | RF | GATv2 | D-MPNN | FFiNet | FFiTrNet |
---|---|---|---|---|---|
Cubane | 0.1013 | 0.0548 | 0.0662 | 0.0620 | 0.0449 |
CL-20 | 0.0694 | 0.0616 | 0.0673 | 0.0850 | 0.0601 |
Linear | 0.0994 | 0.0494 | 0.0684 | 0.0513 | 0.0480 |
Pyrazole | 0.0573 | 0.0505 | 0.0481 | 0.0466 | 0.0470 |
Butterfly | 0.1146 | 0.0736 | 0.0874 | 0.0699 | 0.0693 |
Ketone | 0.1108 | 0.0521 | 0.0517 | 0.0653 | 0.0464 |
HMX | 0.0871 | 0.0420 | 0.0671 | 0.0475 | 0.0399 |
TNT | 0.0666 | 0.0422 | 0.0498 | 0.0410 | 0.0475 |
RDX | 0.0930 | 0.0502 | 0.0641 | 0.0644 | 0.0572 |
Ring | 0.0744 | 0.0620 | 0.0475 | 0.0680 | 0.0593 |