Identifying important components or factors in large amounts of noisy data is a key problem in machine learning and data mining. Motivated by a pattern decomposition problem in materials discovery, aimed at discovering new materials for renewable energy, e.g. for fuel and solar cells, we introduce CombiFD, a framework for factor based pattern decomposition that allows the incorporation of a-priori knowledge as constraints, including complex combinatorial constraints. In addition, we propose a new pattern decomposition algorithm, called AMIQO, based on solving a sequence of (mixed-integer) quadratic programs. Our approach considerably outperforms the state of the art on the materials discovery problem, scaling to larger datasets and recovering more precise and physically meaningful decompositions. We also show the effectiveness of our approach for enforcing background knowledge on other application domains.
@cite_21: The development and use of low-rank approximate nonnegative matrix factorization (NMF) algorithms for feature extraction and identification in the fields of text mining and spectral data analysis are presented. The evolution and convergence properties of hybrid methods based on both sparsity and smoothness constraints for the resulting nonnegative matrix factors are discussed. The interpretability of NMF outputs in specific contexts are provided along with opportunities for future work in the modification of NMF algorithms for large-scale and time-varying data sets.
Many low rank approximation schemes are available, including QR decomposition, Independent Component Analysis, truncated Singular Value Decomposition, and Non-negative Matrix Factorization @cite_21 .