We propose a new boosting method that systematically combines graph mining and mathematical programming-based machine learning. Informative and interpretable subgraph features are greedily found by a series of graph mining calls. Due to our mathematical programming formulation, subgraph features and pre-calculated real-valued features are seemlessly integrated. We tested our algorithm on a quantitative structure-activity relationship (QSAR) problem, which is basically a regression problem when given a set of chemical compounds. In benchmark experiments, the prediction accuracy of our method favorably compared with the best results reported on each dataset.
| Author(s): | Saigo, H. and Kadowaki, T. and Kudo, T. and Tsuda, K. |
| Year: | 2006 |
| Month: | December |
| Day: | 0 |
| Bibtex Type: | Talk (talk) |
| Digital: | 0 |
| Electronic Archiving: | grant_archive |
| Event Name: | NIPS 2006 Workshop on New Problems and Methods in Computational Biology |
| Event Place: | Vancouver, BC, Canada |
| Language: | en |
| Organization: | Max-Planck-Gesellschaft |
| School: | Biologische Kybernetik |
| Links: | |
BibTex
@talk{5011,
title = {Graph boosting for molecular QSAR analysis},
abstract = {We propose a new boosting method that systematically combines graph mining and mathematical programming-based machine learning. Informative and interpretable subgraph features are greedily found by a series of graph mining calls. Due to our mathematical programming formulation, subgraph features and pre-calculated real-valued features are seemlessly integrated. We tested our algorithm on a quantitative structure-activity relationship (QSAR) problem, which is basically a regression problem when given a set of chemical compounds. In benchmark experiments, the prediction accuracy of our method favorably compared with the best results reported on each dataset.},
organization = {Max-Planck-Gesellschaft},
school = {Biologische Kybernetik},
month = dec,
year = {2006},
slug = {5011},
author = {Saigo, H. and Kadowaki, T. and Kudo, T. and Tsuda, K.},
month_numeric = {12}
}