Journal of Chemical Information & Computer Sciences
Determining structural similarity of chemicals using graph-theoretic indices
Discrete Applied Mathematics - Applications of Graphs in Chemistry and Physics
C4.5: programs for machine learning
C4.5: programs for machine learning
Rapid approximation to molecular surface area via the use of Boolean logic and look-up tables
Journal of Computational Chemistry
Turbo-charging vertical mining of large databases
SIGMOD '00 Proceedings of the 2000 ACM SIGMOD international conference on Management of data
Robust Classification for Imprecise Environments
Machine Learning
Molecular feature mining in HIV data
Proceedings of the seventh ACM SIGKDD international conference on Knowledge discovery and data mining
Machine Learning
Virtual Screening for Bioactive Molecules
Virtual Screening for Bioactive Molecules
Neural Networks for Chemists; An Introduction
Neural Networks for Chemists; An Introduction
Using conjunction of attribute values for classification
Proceedings of the eleventh international conference on Information and knowledge management
Data Mining and Knowledge Discovery
Neural Networks in QSAR and Drug Design
Neural Networks in QSAR and Drug Design
Scalable Algorithms for Association Mining
IEEE Transactions on Knowledge and Data Engineering
IEEE Intelligent Systems
ICML '99 Proceedings of the Sixteenth International Conference on Machine Learning
Comparisons of Classification Methods for Screening Potential Compounds
ICDM '01 Proceedings of the 2001 IEEE International Conference on Data Mining
CMAR: Accurate and Efficient Classification Based on Multiple Class-Association Rules
ICDM '01 Proceedings of the 2001 IEEE International Conference on Data Mining
ICDM '01 Proceedings of the 2001 IEEE International Conference on Data Mining
Mining Molecular Fragments: Finding Relevant Substructures of Molecules
ICDM '02 Proceedings of the 2002 IEEE International Conference on Data Mining
gSpan: Graph-Based Substructure Pattern Mining
ICDM '02 Proceedings of the 2002 IEEE International Conference on Data Mining
Data Organization and Access for Efficient Data Mining
ICDE '99 Proceedings of the 15th International Conference on Data Engineering
Efficient Mining of Frequent Subgraphs in the Presence of Isomorphism
ICDM '03 Proceedings of the Third IEEE International Conference on Data Mining
Frequent Sub-Structure-Based Approaches for Classifying Chemical Compounds
ICDM '03 Proceedings of the Third IEEE International Conference on Data Mining
A quickstart in frequent structure mining can make a difference
Proceedings of the tenth ACM SIGKDD international conference on Knowledge discovery and data mining
An Efficient Algorithm for Discovering Frequent Subgraphs
IEEE Transactions on Knowledge and Data Engineering
The predictive toxicology evaluation challenge
IJCAI'97 Proceedings of the 15th international joint conference on Artifical intelligence - Volume 1
Frequent subgraph mining in outerplanar graphs
Proceedings of the 12th ACM SIGKDD international conference on Knowledge discovery and data mining
Out-of-core coherent closed quasi-clique mining from large dense graph databases
ACM Transactions on Database Systems (TODS)
Discovering frequent geometric subgraphs
Information Systems
Mining significant graph patterns by leap search
Proceedings of the 2008 ACM SIGMOD international conference on Management of data
Direct mining of discriminative and essential frequent patterns via model-based search tree
Proceedings of the 14th ACM SIGKDD international conference on Knowledge discovery and data mining
Partial least squares regression for graph mining
Proceedings of the 14th ACM SIGKDD international conference on Knowledge discovery and data mining
Optimizing Feature Sets for Structured Data
ECML '07 Proceedings of the 18th European conference on Machine Learning
User Assisted Substructure Extraction in Molecular Data Mining
MDA '08 Proceedings of the 3rd international conference on Advances in Mass Data Analysis of Images and Signals in Medicine, Biotechnology, Chemistry and Food Industry
Efficient Frequent Connected Subgraph Mining in Graphs of Bounded Treewidth
ECML PKDD '08 Proceedings of the 2008 European Conference on Machine Learning and Knowledge Discovery in Databases - Part I
On effective presentation of graph patterns: a structural representative approach
Proceedings of the 17th ACM conference on Information and knowledge management
Structure feature selection for graph classification
Proceedings of the 17th ACM conference on Information and knowledge management
An Efficiently Computable Graph-Based Metric for the Classification of Small Molecules
DS '08 Proceedings of the 11th International Conference on Discovery Science
Identifying Users Stereotypes with Semantic Web Mining
ER '08 Proceedings of the ER 2008 Workshops (CMLSA, ECDM, FP-UML, M2AS, RIGiM, SeCoGIS, WISM) on Advances in Conceptual Modeling: Challenges and Opportunities
G-hash: towards fast kernel-based similarity search in large graph databases
Proceedings of the 12th International Conference on Extending Database Technology: Advances in Database Technology
Graph kernels based on tree patterns for molecules
Machine Learning
Classification of software behaviors for failure detection: a discriminative pattern mining approach
Proceedings of the 15th ACM SIGKDD international conference on Knowledge discovery and data mining
Correlated itemset mining in ROC space: a constraint programming approach
Proceedings of the 15th ACM SIGKDD international conference on Knowledge discovery and data mining
Pre-processing Techniques for the QSAR Problem
Proceedings of the 2008 conference on New Trends in Multimedia and Network Information Systems
Recursive Neural Networks for Undirected Graphs for Learning Molecular Endpoints
PRIB '09 Proceedings of the 4th IAPR International Conference on Pattern Recognition in Bioinformatics
Selecting Computer Architectures by Means of Control-Flow-Graph Mining
IDA '09 Proceedings of the 8th International Symposium on Intelligent Data Analysis: Advances in Intelligent Data Analysis VIII
Graph classification based on pattern co-occurrence
Proceedings of the 18th ACM conference on Information and knowledge management
L2 norm regularized feature kernel regression for graph data
Proceedings of the 18th ACM conference on Information and knowledge management
gRegress: extracting features from graph transactions for regression
IJCAI'09 Proceedings of the 21st international jont conference on Artifical intelligence
Mining graph patterns efficiently via randomized summaries
Proceedings of the VLDB Endowment
gPrune: a constraint pushing framework for graph pattern mining
PAKDD'07 Proceedings of the 11th Pacific-Asia conference on Advances in knowledge discovery and data mining
Graph summaries for subgraph frequency estimation
ESWC'08 Proceedings of the 5th European semantic web conference on The semantic web: research and applications
IEEE/ACM Transactions on Computational Biology and Bioinformatics (TCBB)
Towards proximity pattern mining in large graphs
Proceedings of the 2010 ACM SIGMOD International Conference on Management of data
GAIA: graph classification using evolutionary computation
Proceedings of the 2010 ACM SIGMOD International Conference on Management of data
Efficient frequent connected subgraph mining in graphs of bounded tree-width
Theoretical Computer Science
Frequent subgraph mining in outerplanar graphs
Data Mining and Knowledge Discovery
Sentiment classification using automatically extracted subgraph features
CAAGET '10 Proceedings of the NAACL HLT 2010 Workshop on Computational Approaches to Analysis and Generation of Emotion in Text
Constructing classification features using minimal predictive patterns
CIKM '10 Proceedings of the 19th ACM international conference on Information and knowledge management
Classifying graphs using theoretical metrics: a study of feasibility
DASFAA'11 Proceedings of the 16th international conference on Database systems for advanced applications
Network ensemble clustering using latent roles
Advances in Data Analysis and Classification
Using graphs to improve activity prediction in smart environments based on motion sensor data
ICOST'11 Proceedings of the 9th international conference on Toward useful services for elderly and people with disabilities: smart homes and health telematics
Efficient Mining of Gap-Constrained Subsequences and Its Various Applications
ACM Transactions on Knowledge Discovery from Data (TKDD)
ICA3PP'10 Proceedings of the 10th international conference on Algorithms and Architectures for Parallel Processing - Volume Part II
Discovering informative social subgraphs and predicting pairwise relationships from group photos
Proceedings of the 20th ACM international conference on Multimedia
Graph classification: a diversified discriminative feature selection approach
Proceedings of the 21st ACM international conference on Information and knowledge management
A bayesian scoring technique for mining predictive and non-spurious rules
ECML PKDD'12 Proceedings of the 2012 European conference on Machine Learning and Knowledge Discovery in Databases - Volume Part II
Transforming graph data for statistical relational learning
Journal of Artificial Intelligence Research
A direct mining approach to efficient constrained graph pattern discovery
Proceedings of the 2013 ACM SIGMOD International Conference on Management of Data
The complexity of mining maximal frequent subgraphs
Proceedings of the 32nd symposium on Principles of database systems
Turboiso: towards ultrafast and robust subgraph isomorphism search in large graph databases
Proceedings of the 2013 ACM SIGMOD International Conference on Management of Data
A multiobjective evolutionary programming framework for graph-based data mining
Information Sciences: an International Journal
A temporal pattern mining approach for classifying electronic health record data
ACM Transactions on Intelligent Systems and Technology (TIST) - Survey papers, special sections on the semantic adaptive social web, intelligent systems for health informatics, regular papers
Frequent subgraph summarization with error control
WAIM'13 Proceedings of the 14th international conference on Web-Age Information Management
Subtree selection in kernels for graph classification
International Journal of Data Mining and Bioinformatics
A new proposal for graph classification using frequent geometric subgraphs
Data & Knowledge Engineering
Graph classification with imbalanced class distributions and noise
IJCAI'13 Proceedings of the Twenty-Third international joint conference on Artificial Intelligence
Annals of Mathematics and Artificial Intelligence
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Computational techniques that build models to correctly assign chemical compounds to various classes of interest have many applications in pharmaceutical research and are used extensively at various phases during the drug development process. These techniques are used to solve a number of classification problems such as predicting whether or not a chemical compound has the desired biological activity, is toxic or nontoxic, and filtering out drug-like compounds from large compound libraries. This paper presents a substructure-based classification algorithm that decouples the substructure discovery process from the classification model construction and uses frequent subgraph discovery algorithms to find all topological and geometric substructures present in the data set. The advantage of this approach is that during classification model construction, all relevant substructures are available allowing the classifier to intelligently select the most discriminating ones. The computational scalability is ensured by the use of highly efficient frequent subgraph discovery algorithms coupled with aggressive feature selection. Experimental evaluation on eight different classification problems shows that our approach is computationally scalable and, on average, outperforms existing schemes by 7 percent to 35 percent.