Machine learning coarse grained models for water H Chan, MJ Cherukara, B Narayanan, TD Loeffler, C Benmore, SK Gray, ... Nature communications 10 (1), 1-14, 2019 | 85 | 2019 |

Machine learning enabled autonomous microstructural characterization in 3D samples H Chan, M Cherukara, TD Loeffler, B Narayanan, ... npj Computational Materials 6 (1), 1-9, 2020 | 35 | 2020 |

Inverse design of metasurfaces with non-local interactions H Cai, S Srinivasan, DA Czaplewski, ABF Martinson, DJ Gosztola, L Stan, ... npj Computational Materials 6 (1), 1-8, 2020 | 19 | 2020 |

Active learning the potential energy landscape for water clusters from sparse training data TD Loeffler, TK Patra, H Chan, M Cherukara, SKRS Sankaranarayanan The Journal of Physical Chemistry C 124 (8), 4907-4916, 2020 | 18 | 2020 |

Implicit glass model for simulation of crystal nucleation for glass-ceramics DEBJCM Matthew E. McKenzie, Sushmit Goyal, Troy Loeffler, Ling Cai, Indrajit ... npj Computational Materials 4, 59, 2018 | 16* | 2018 |

Improving the efficiency of configurational-bias Monte Carlo: A density-guided method for generating bending angle trials for linear and branched molecules A Sepehri, TD Loeffler, B Chen The Journal of Chemical Physics 141 (7), 074102, 2014 | 16 | 2014 |

Phase segmentation in atom-probe tomography using deep learning-based edge detection S Madireddy, DW Chung, T Loeffler, SKRS Sankaranarayanan, ... Scientific reports 9 (1), 1-10, 2019 | 15 | 2019 |

A coarse-grained deep neural network model for liquid water TK Patra, TD Loeffler, H Chan, MJ Cherukara, B Narayanan, ... Applied Physics Letters 115 (19), 193101, 2019 | 15 | 2019 |

Improved Monte Carlo Scheme for Efficient Particle Transfer in Heterogeneous Systems in the Grand Canonical Ensemble: Application to Vapor–Liquid Nucleation TD Loeffler, A Sepehri, B Chen Journal of Chemical Theory and Computation 11 (9), 4023-4032, 2015 | 15 | 2015 |

Active Learning A Neural Network Model For Gold Clusters & Bulk From Sparse First Principles Training Data SS Troy D. Loeffler, Sukriti Manna, Tarak K. Patra, Henry Chan, Badri Narayanan ChemCatChem 12, 4796, 2020 | 14 | 2020 |

Improving the efficiency of configurational-bias monte carlo: Extension of the jacobian–gaussian scheme to interior sections of cyclic and polymeric molecules A Sepehri, TD Loeffler, B Chen Journal of Chemical Theory and Computation 13 (9), 4043-4053, 2017 | 13 | 2017 |

Accelerating copolymer inverse design using monte carlo tree search TK Patra, TD Loeffler, SKRS Sankaranarayanan Nanoscale 12 (46), 23653-23662, 2020 | 12 | 2020 |

Surface induced nucleation of a Lennard-Jones system on an implicit surface at sub-freezing temperatures: A comparison with the classical nucleation theory TD Loeffler, B Chen The Journal of chemical physics 139 (23), 234707, 2013 | 12 | 2013 |

Improving the efficiency of configurational-bias monte carlo: A jacobian–gaussian scheme for generating bending angle trials for linear and branched molecules A Sepehri, TD Loeffler, B Chen Journal of Chemical Theory and Computation 13 (4), 1577-1583, 2017 | 11 | 2017 |

S.(2019) APH Chan, MJ Cherukara, B Narayanan, TD Loeffler, C Benmore, ... Examining the effects of robotic service on brand experience: The moderating …, 0 | 10 | |

Nanoscale critical phenomena in a complex fluid studied by x-ray photon correlation spectroscopy D Sheyfer, Q Zhang, J Lal, T Loeffler, EM Dufresne, AR Sandy, ... Physical Review Letters 125 (12), 125504, 2020 | 9 | 2020 |

Vapor–liquid nucleation in two dimensions: On the intriguing sign switch of the errors of the classical nucleation theory TD Loeffler, DE Henderson, B Chen The Journal of Chemical Physics 137 (19), 194304, 2012 | 8 | 2012 |

Ultrafast formation of a transient two-dimensional diamondlike structure in twisted bilayer graphene D Luo, D Hui, B Wen, R Li, J Yang, X Shen, AH Reid, S Weathersby, ... Physical Review B 102 (15), 155431, 2020 | 7 | 2020 |

Learning in continuous action space for developing high dimensional potential energy models S Manna, TD Loeffler, R Batra, S Banik, H Chan, B Varughese, ... Nature communications 13 (1), 1-10, 2022 | 6 | 2022 |

BLAST: bridging length/timescales via atomistic simulation toolkit H Chan, B Narayanan, M Cherukara, TD Loeffler, MG Sternberg, A Avarca, ... MRS Advances 6 (2), 21-31, 2021 | 6 | 2021 |