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Research map / Probabilistic and scientific modeling / Molecules and proteins

Discriminative Embeddings of Latent Variable Models for Structured Data

ICML 2016 · Probabilistic and scientific modeling › Molecules and proteins · approach: Sparse graphical and tensor models · 499 citations (OpenAlex)

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Measured effects reported in the paper

What was changedWhereMeasuredEffect
Use DE-MF/DE-LBP embeddings instead of best string kernelstructure2vec · SCOPmean AUC: 0.8662 -> 0.9167Helped
Use structure2vec instead of string kernels on RNA datasetstructure2vec · FC RESmean AUC: 0.7690 -> 0.7713Helped
Concatenate k-mer kernels instead of single k (ablation)spectrum string kernel · SCOPmean AUC: 0.7097 -> 0.8467Helped
Concatenate k-mer kernels instead of single k (ablation)spectrum string kernel · FC RESmean AUC: 0.7606 -> 0.7576No clear effect
Replace WL lv-6 with DE-LBPCEP regression · CEPtest MAE: 0.0962 -> 0.0850Helped
Replace WL lv-3 with DE-LBPCEP regression · CEPtest MAE: 0.1431 -> 0.0850Helped
Replace mean-field with loopy BP embedding (ablation)structure2vec · CEPtest RMSE: 0.1250 -> 0.1174Helped
Use structure2vec instead of WL lv-6 in model sizeCEP · CEP# params: 1378m -> 0.1mHelped
Use graph embedding instead of mean predictorCEP · CEPtest MAE: 1.9864 -> 0.0850Helped
Increase fixed point iterations (ablation)structure2vec · CEPconvergence speedHelped
Run only one fixed point iteration (ablation)DE-MF · CEPtest errorHurt
Use structure2vec on graph kernel benchmarksstructure2vec · MUTAG, NCI1, NCI109, ENZYMESaccuracyNo clear effect

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