Research map / Probabilistic and scientific modeling / Molecules and proteins
Discriminative Embeddings of Latent Variable Models for Structured Data
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Measured effects reported in the paper
| What was changed | Where | Measured | Effect |
|---|---|---|---|
| Use DE-MF/DE-LBP embeddings instead of best string kernel | structure2vec · SCOP | mean AUC: 0.8662 -> 0.9167 | Helped |
| Use structure2vec instead of string kernels on RNA dataset | structure2vec · FC RES | mean AUC: 0.7690 -> 0.7713 | Helped |
| Concatenate k-mer kernels instead of single k (ablation) | spectrum string kernel · SCOP | mean AUC: 0.7097 -> 0.8467 | Helped |
| Concatenate k-mer kernels instead of single k (ablation) | spectrum string kernel · FC RES | mean AUC: 0.7606 -> 0.7576 | No clear effect |
| Replace WL lv-6 with DE-LBP | CEP regression · CEP | test MAE: 0.0962 -> 0.0850 | Helped |
| Replace WL lv-3 with DE-LBP | CEP regression · CEP | test MAE: 0.1431 -> 0.0850 | Helped |
| Replace mean-field with loopy BP embedding (ablation) | structure2vec · CEP | test RMSE: 0.1250 -> 0.1174 | Helped |
| Use structure2vec instead of WL lv-6 in model size | CEP · CEP | # params: 1378m -> 0.1m | Helped |
| Use graph embedding instead of mean predictor | CEP · CEP | test MAE: 1.9864 -> 0.0850 | Helped |
| Increase fixed point iterations (ablation) | structure2vec · CEP | convergence speed | Helped |
| Run only one fixed point iteration (ablation) | DE-MF · CEP | test error | Hurt |
| Use structure2vec on graph kernel benchmarks | structure2vec · MUTAG, NCI1, NCI109, ENZYMES | accuracy | No clear effect |
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