Spectral Map Implementation

Used in the following publications:

• T. Gökdemir, J. Rydzewski
  Machine Learning of Slow Collective Variables and Enhanced Sampling via Spatial Techniques
  Chem. Phys. Rev. 6, 011304 (2025)
  Special Collection: AI and Machine Learning in Chemical and Materials Science
  doi:10.1063/5.0245177 / arXiv:2412.20868

• J. Rydzewski
  Spectral Map for Slow Collective Variables, Markovian Dynamics, and Transition State Ensembles
  J. Chem. Theory Comput. 20, 7775 (2024)
  Special Issue: Machine Learning and Statistical Mechanics: Shared Synergies for Next Generation of Chemical Theory and Computation
  doi:10.1021/acs.jctc.4c00428 / arXiv:2409.06428

• J. Rydzewski, T. Gökdemir
  Learning Markovian Dynamics with Spectral Maps
  J. Chem. Phys. 160, 091102 (2024)
  doi:10.1063/5.0189241 / arXiv:2311.16411 / Zenodo:10678142 / plumID:24.005

• J. Rydzewski
  Spectral Map: Embedding Slow Kinetics in Collective Variables
  J. Phys. Chem. Lett. 14, 5216 (2023)
  DOI:10.1021/acs.jpclett.3c01101 / arXiv:2404.01809