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.
Many low rank approximation schemes are available, including QR decomposition, Independent Component Analysis, truncated Singular Value Decomposition, and Non-negative Matrix Factorization @cite_21 .
@cite_21
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We describe two recently proposed randomized algorithms for the construction of low-rank approximations to matrices, and demonstrate their application (inter alia) to the evaluation of the singular value decompositions of numerically low-rank matrices. Being probabilistic, the schemes described here have a finite probability of failure; in most cases, this probability is rather negligible (10−17 is a typical value). In many situations, the new procedures are considerably more efficient and reliable than the classical (deterministic) ones; they also parallelize naturally. We present several numerical examples to illustrate the performance of the schemes.