Table 3 Ablation study for model backbone and for sampling strategies for q, on PCQM4MV2
From: Data-driven quantum chemical property prediction leveraging 3D conformations with Uni-Mol+
No. | TriangularUpdate | OuterProduct | Pair Repr. | R | w1.0 | w0.0 | wu | Valid MAE (↓) |
|---|---|---|---|---|---|---|---|---|
1 | ✓ | ✓ | ✓ | 1 | 0.1 | 0.8 | 0.1 | 0.0696 |
Ablation study on model backbone | ||||||||
2 | ✗ | ✓ | ✓ | 1 | 0.1 | 0.8 | 0.1 | 0.0704 |
3 | ✗ | ✗ | ✓ | 1 | 0.1 | 0.8 | 0.1 | 0.0710 |
4 | ✗ | ✗ | ✗ | 1 | 0.1 | 0.8 | 0.1 | 0.0709 |
5 | ✓ | ✓ | ✓ | 0 | 0.1 | 0.8 | 0.1 | 0.0715 |
6 | ✓ | ✓ | ✓ | 2 | 0.1 | 0.8 | 0.1 | 0.0695 |
7 | ✗ | ✗ | ✗ | 0 | 0.1 | 0.8 | 0.1 | 0.0738 |
Ablation study on training strategy | ||||||||
8 | ✓ | ✓ | ✓ | 1 | 1.0 | - | - | 0.0771 |
9 | ✓ | ✓ | ✓ | 1 | - | 1.0 | - | 0.1122 |
10 | ✓ | ✓ | ✓ | 1 | - | - | 1.0 | 0.0724 |
11 | ✓ | ✓ | ✓ | 1 | 0.1 | 0.9 | - | 0.0697 |
12 | ✓ | ✓ | ✓ | 1 | - | 0.9 | 0.1 | 0.0753 |
13 | ✓ | ✓ | ✓ | 1 | 0.1 | 0.7 | 0.2 | 0.0698 |
14 | ✓ | ✓ | ✓ | 1 | 0.2 | 0.7 | 0.1 | 0.0703 |
15 | ✓ | ✓ | ✓ | 1 | 0.1 | 0.6 | 0.3 | 0.0702 |
16 | ✓ | ✓ | ✓ | 1 | 0.2 | 0.6 | 0.2 | 0.0706 |
17 | ✓ | ✓ | ✓ | 1 | 0.3 | 0.6 | 0.1 | 0.0714 |
18 | ✓ | ✓ | ✓ | 1 | Noisy Nodes | 0.0760 | ||
19 | ✗ | ✗ | ✗ | 1 | Noisy Nodes | 0.0798 | ||
