An Efficient Relaxed Projection Method for Constrained Non-negative Matrix Factorization with Application to the Phase-Mapping Problem in Materials Science

In recent years, a number of methods for solving the constrained non-negative matrix factorization problem have been proposed. In this paper, we propose an efficient method for tackling the ever increasing size of real-world problems. To this end, we propose a general relaxation and several algorithms for enforcing constraints in a challenging application: the phase-mapping problem in materials science. Using experimental data we show that the proposed method significantly outperforms previous methods in terms of \(\ell _2\)-norm error and speed.

[1]  Ronan Le Bras,et al.  Constraint Reasoning and Kernel Clustering for Pattern Decomposition with Scaling , 2011, CP.

[2]  Morten Mørup,et al.  Nonnegative Matrix Factor 2-D Deconvolution for Blind Single Channel Source Separation , 2006, ICA.

[3]  Ronan Le Bras,et al.  A computational challenge problem in materials discovery: synthetic problem generator and real-world datasets , 2014, AAAI 2014.

[4]  Richard C. Lord,et al.  Introduction to Infrared and Raman Spectroscopy. , 1965 .

[5]  Paris Smaragdis,et al.  Non-negative Matrix Factor Deconvolution; Extraction of Multiple Sound Sources from Monophonic Inputs , 2004, ICA.

[6]  H. Sebastian Seung,et al.  Learning the parts of objects by non-negative matrix factorization , 1999, Nature.

[7]  Mikkel N. Schmidt,et al.  Sparse Non-negative Matrix Factor 2-D Deconvolution , 2006 .

[8]  Alexander Kazimirov,et al.  High energy x-ray diffraction/x-ray fluorescence spectroscopy for high-throughput analysis of composition spread thin films. , 2009, The Review of scientific instruments.

[9]  Le Roux Sparse NMF – half-baked or well done? , 2015 .

[10]  Ronan Le Bras,et al.  Phase-Mapper: An AI Platform to Accelerate High Throughput Materials Discovery , 2016, AAAI.

[11]  Laurent Condat,et al.  A Fast Projection onto the Simplex and the l 1 Ball , 2015 .

[12]  Stephen A. Vavasis,et al.  On the Complexity of Nonnegative Matrix Factorization , 2007, SIAM J. Optim..

[13]  Chih-Jen Lin,et al.  On the Convergence of Multiplicative Update Algorithms for Nonnegative Matrix Factorization , 2007, IEEE Transactions on Neural Networks.

[14]  S. Suram,et al.  High-throughput synchrotron X-ray diffraction for combinatorial phase mapping. , 2014, Journal of synchrotron radiation.

[15]  Yoram Singer,et al.  Efficient projections onto the l1-ball for learning in high dimensions , 2008, ICML '08.

[16]  Michel Barlaud,et al.  A filtered bucket-clustering method for projection onto the simplex and the ℓ1\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{doc , 2019, Mathematical Programming.

[17]  D. T. Lee,et al.  Two algorithms for constructing a Delaunay triangulation , 1980, International Journal of Computer & Information Sciences.

[18]  Santosh K. Suram,et al.  Relaxation Methods for Constrained Matrix Factorization Problems: Solving the Phase Mapping Problem in Materials Discovery , 2017, CPAIOR.

[19]  John M. Gregoire,et al.  Perspective: Composition–structure–property mapping in high-throughput experiments: Turning data into knowledge , 2016 .

[20]  Stefano Ermon,et al.  Pattern Decomposition with Complex Combinatorial Constraints: Application to Materials Discovery , 2014, AAAI.

[21]  Apurva Mehta,et al.  High Throughput Light Absorber Discovery, Part 2: Establishing Structure-Band Gap Energy Relationships. , 2016, ACS combinatorial science.

[22]  Stefano Ermon,et al.  SMT-Aided Combinatorial Materials Discovery , 2012, SAT.