Publications

Journals

  • Hashemian B., Millán D., and Arroyo M., "Modeling and enhanced sampling of molecular systems with smooth and nonlinear data-driven collective variables". The Journal of Chemical Physics, Vol. 139, 214101 (2013) [Full text from publisher]
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  • Hashemian B., Arroyo M., "Topological obstruction in the way of data-driven collective variables", The Journal of Chemical Physics, Vol 142, issue 4, 044102 (2015) [Full text from publisher]
  • Hashemian B., Millán D., and Arroyo M., "Atlas of data-driven collective variables", Submitted, 2015
  • Hashemian B., Arroyo M., “SandCV++ – A toolbox to construct data-driven collective variables”, In preparation, 2016
  • Millán D., Rosolen A., Hashemian B., Arroyo M., “Point set manifold processing for computational mechanics”, to be submitted to Archives of Computational Methods in Engineering, 2016
  • Hashemian B., Massaro E., Sobolevsky S., Ratti C., "From shops to economy: predictive analysis of socio-economical indices from bank big data", In preparation, 2016

Conferences and workshops

  • Hashemian B., Millán D. and Arroyo M. “Enhanced sampling of rare events in molecular dynamics simulations by nonlinear manifold learning”, International Conference on Multiscale Materials Modeling 2014, Berkeley, USA, October 6-10, 2014.
  • Hashemian B., Millán D. and Arroyo M. "Enhanced Sampling of Molecular Dynamics Simulations with Self-learning Collective Variables". Enhancing molecular simulations with PLUMED, Belfast, United Kingdom, May 28-June 2, 2014.
  • Hashemian B., Millán D. and Arroyo M. "Enhancing Molecular Dynamics with Smooth and Nonlinear Data-driven Collective Variables". Long time dynamics from short time simulations, Lugano, Switzerland, March 12-14, 2014.
  • Hashemian B., Millán D. and Arroyo M. "Machine Learning in Multiscale Modelling of Molecular Systems". Multiscale Modelling of Condensed Phase and Biological Systems, Manchester, United Kingdom January 7-9, 2014.
  • Millán D., Hashemian B. and Arroyo M. "Harnessing manifold learning in computational mechanics: collective variables in molecular dynamics". 2nd International Workshop on Reduced Basis, POD and PGD model Reduction Techniques, Blois Castle, France, November 3-6, 2013.
  • Hashemian B., Millán D. and Arroyo M. "Multiscale modeling of molecular systems with data-driven collective variables". SES2013: 50th Annual Technical Meeting of Society of Engineering and Science, Brown University, Providence, RI, USA, July 28-31, 2013.
  • Millán D., Hashemian B. and M. Arroyo. "Nonlinear dimensionality reduction in computational mechanics". 1st Joint Thematic Workshop CSMA-SEMNI: Model Order Reduction Techniques, Jaca, Spain, March 12-15, 2013.
  • Hashemian B., Millán D. and Arroyo M. "Describing molecular conformations with data-driven nonlinear collective variables". NMASE 2013, 12th Workshop on Numerical Methods in Applied Science and Engineering, Castelldefels, Spain, January 21-24, 2013.
  • Hashemian B., Millán D. and Arroyo M. "The missing link of nonlinear manifold learning computation: application in biomolecular simulations". NMASE 2013, 12th Workshop on Numerical Methods in Applied Science and Engineering, Castelldefels, Spain, January 21-24 2013.
  • Hashemian B., Millán D. and Arroyo M. "Nonlinear dimensionality reduction methods for accelerated molecular dynamics". NMASE 2012, 11thWorkshop on Numerical Methods in Applied Science and Engineering, Castelldefels, Spain, January 16-19, 2012.
  • Millán, D., Braga C., Hashemian B. and M. Arroyo, "Nonlinear dimensionality reduction methods for accelerated molecular dynamics". IRB Barcelona BioMed Conference: Macromolecular Dynamics, Barcelona, Spain, October 24-26, 2011.
  • Hashemian B., Millán D., Braga C. and Arroyo M., "Nonlinear dimensionality reduction for accelerated molecular dynamics",LIFE in motion: Dynamics of Molecules and Systems, Barcelona, Spain, November 17-18, 2011
  • Braga C., Millán D., Hashemian B. and Arroyo M., "Nonlinear model reduction with applications in biomolecular simulations and computational mechanics", NMASE 2011, 10th Workshop on Numerical Methods in Applied Science and Engineering, El montanya, Spain, January 18-21, 2011
  • Arroyo M., DeSimone A.,Heltai L. and Hashemian B.,"Relaxation dynamics of fluid membranes", ECCM2010, IV European Conference on Computational Mechanics, Paris, France, May 16-21, 2010