Machine learning coarse grained models for water H Chan, MJ Cherukara, B Narayanan, TD Loeffler, C Benmore, SK Gray, ... Nature communications 10 (1), 379, 2019 | 148 | 2019 |
Machine learning enabled autonomous microstructural characterization in 3D samples H Chan, M Cherukara, TD Loeffler, B Narayanan, ... npj Computational Materials 6 (1), 1, 2020 | 63 | 2020 |
Machine learning overcomes human bias in the discovery of self-assembling peptides R Batra, TD Loeffler, H Chan, S Srinivasan, H Cui, IV Korendovych, ... Nature chemistry 14 (12), 1427-1435, 2022 | 52 | 2022 |
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), 116, 2020 | 41 | 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), 368, 2022 | 35 | 2022 |
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 | 33 | 2020 |
Accelerating copolymer inverse design using monte carlo tree search TK Patra, TD Loeffler, SKRS Sankaranarayanan Nanoscale 12 (46), 23653-23662, 2020 | 31 | 2020 |
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 | 28 | 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 | 23 | 2018 |
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 | 21 | 2015 |
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 | 20 | 2020 |
Phase segmentation in atom-probe tomography using deep learning-based edge detection S Madireddy, DW Chung, T Loeffler, SKRS Sankaranarayanan, ... Scientific reports 9 (1), 20140, 2019 | 20 | 2019 |
Learning with delayed rewards—a case study on inverse defect design in 2D materials S Banik, TD Loeffler, R Batra, H Singh, MJ Cherukara, ... ACS Applied Materials & Interfaces 13 (30), 36455-36464, 2021 | 19 | 2021 |
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), 2019 | 18 | 2019 |
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), 2014 | 18 | 2014 |
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 | 15 | 2017 |
Machine learning the metastable phase diagram of covalently bonded carbon S Srinivasan, R Batra, D Luo, T Loeffler, S Manna, H Chan, L Yang, ... Nature communications 13 (1), 3251, 2022 | 14 | 2022 |
Active learning a coarse-grained neural network model for bulk water from sparse training data TD Loeffler, TK Patra, H Chan, SKRS Sankaranarayanan Molecular Systems Design & Engineering 5 (5), 902-910, 2020 | 14 | 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), 2013 | 14 | 2013 |
Multi-reward reinforcement learning based bond-order potential to study strain-assisted phase transitions in phosphorene A Koneru, R Batra, S Manna, TD Loeffler, H Chan, M Sternberg, A Avarca, ... The Journal of Physical Chemistry Letters 13 (7), 1886-1893, 2022 | 13 | 2022 |