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Energy landscapes

@article{EnergyLandscapesInMachineLearningReview,
  author  = {M. P. Niroomand and L. Dicks and E. O. Pyzer-Knapp and D. J. Wales}, 
  title  =  {{Insights into machine learning models from chemical physics: an energy landscapes approach (EL for ML)}},
  journal = {Digital Discovery},
  year    = {2023},
}

@book{EnergyLandscapesBook,
  author    = {D. J. Wales}, 
  title     = {Energy landscapes},
  publisher = {Cambridge University Press},
  year      = {2003},
  address = {Cambridge, UK},
}

@article{EnergyLandscapesReview,
  author = {D. J. Wales},
  title = {Exploring energy landscapes},
  journal = {Ann. Rev. Phys. Chem.},
  volume = {69},
  pages = {401--425},
  year = {2017},
}

Neural networks

@article{ClassifierEvaluation,
  author = {M. P. Niroomand and C. T. Cafolla and J. W. R. Morgan and D. J. Wales},
  title = {Characterising the area under the curve loss function landscape},
  journal = {Mach. Learn.: Sci. Technol.},
  volume = {3},
  pages = {015019},
  year = {2022},
}

@article{DeepNeuralNetworks,
  author = {P. C. Verpoort and A. A. Lee and D. J. Wales},
  title = {Archetypal landscapes for deep neural networks},
  journal = {Proc. Natl. Acad. Sci. U.S.A.},
  volume = {8},
  pages = {21857--21864},
  year = {2020},
}

@article{EnsemblingSolutions,
  author = {M. P. Niroomand and J. W. R. Morgan and C. T. Cafolla and D. J. Wales},
  title = {On the capacity and superposition of minima in neural network loss function landscapes},
  journal = {Mach. Learn.: Sci. Technol.},
  volume = {3},
  pages = {025004},
  year = {2022},
}

Clustering

@article{KMeansSolutionSpace, 
  author = {L. Dicks and D. J. Wales}, 
  title = {{Elucidating the solution structure of the $K$-means cost function using energy landscape theory}},  
  year = {2022}, 
  journal = {J. Chem. Phys.},
  pages   = {054109},
  volume  = {156},
}

@article{EffectOfOutliers, 
  author = {L. Dicks and D. J. Wales}, 
  title = {{Evolution of $K$-means solution landscapes with the addition of dataset outliers and a robust clustering comparison measure for their analysis}},  
  year = {2023},
  journal = {arXiv},
}

@article{EstimatingNumberOfClusters, 
  author = {Y. Wu and L. Dicks and D. J. Wales}, 
  title = {{Archetypal solution spaces for clustering gene expression datasets in identifying cancer subtypes}},  
  year = {2023}, 
  journal = {arXiv},
}

Gaussian processes

@article{EnsemblingSolutions, 
  author = {M. P. Niroomand and L. Dicks and E. O. Pyzer-Knapp and D. J. Wales}, 
  title = {{Physics inspired approaches to understanding Gaussian processes}},  
  year = {2023}, 
  journal = {arXiv},
}

Dataset roughness

@article{MolecularDatasetRoughness,
  author = {L. Dicks and D. E. Graff and K. E. Jordan and C. W. Coley and E. O. Pyzer-Knapp}, 
  title = {{Physics-inspired roughness measures for chemical datasets and structure-property relationships}},  
  year = {2024}, 
  journal = {Mol. Syst. Eng. Des.},
}

Global optimisation

@article{BasinHopping, 
  author = {D. J. Wales and J. P. K. Doye}, 
  title = {{Global optimization by basin-hopping and the lowest energy structures of Lennard-Jones clusters containing up to 100 atoms}},  
  year = {1997}, 
  journal = {J. Phys. Chem. A},
  pages = {5111--5116},
  volume  = {101},
}

Transition state searches

@article{NudgedElasticBand,
  author  = {G. Henkelman and B. P. Uberuaga and H. J\'{o}nsson}, 
  title   = {{A climbing image nudged elastic band method for finding saddle points and minimum energy paths}},
  journal = {J. Chem. Phys.},
  year    = 2000,
  pages   = {9901--9904},
  volume  = 113,
}

@article{HybridEigenvectorFollowing,
  author  = {L. J. Munro and D. J. Wales}, 
  title   = {{Defect migration in crystalline silicon}},
  journal = {Phys. Rev. B},
  year    = 1999,
  pages   = {3969--3980},
  volume  = 59,
}