Robert T. McGibbon
Title
Cited by
Cited by
Year
MDTraj: a modern open library for the analysis of molecular dynamics trajectories
RT McGibbon, KA Beauchamp, MP Harrigan, C Klein, JM Swails, ...
Biophysical journal 109 (8), 1528-1532, 2015
7332015
Theano: A Python framework for fast computation of mathematical expressions
R Al-Rfou, G Alain, A Almahairi, C Angermueller, D Bahdanau, N Ballas, ...
arXiv e-prints, arXiv: 1605.02688, 2016
6142016
OpenMM 7: Rapid development of high performance algorithms for molecular dynamics
P Eastman, J Swails, JD Chodera, RT McGibbon, Y Zhao, KA Beauchamp, ...
PLoS computational biology 13 (7), e1005659, 2017
5052017
Discovering chemistry with an ab initio nanoreactor
LP Wang, A Titov, R McGibbon, F Liu, VS Pande, TJ Martínez
Nature chemistry 6 (12), 1044-1048, 2014
2032014
Electrocatalytic Carbon Dioxide Activation: The Rate‐Determining Step of Pyridinium‐Catalyzed CO2 Reduction
AJ Morris, RT McGibbon, AB Bocarsly
ChemSusChem 4 (2), 191-196, 2011
1982011
Theano: A Python framework for fast computation of mathematical expressions
TTD Team, R Al-Rfou, G Alain, A Almahairi, C Angermueller, D Bahdanau, ...
arXiv preprint arXiv:1605.02688, 2016
1612016
MSMBuilder: statistical models for biomolecular dynamics
MP Harrigan, MM Sultan, CX Hernández, BE Husic, P Eastman, ...
Biophysical journal 112 (1), 10-15, 2017
1552017
Simple few-state models reveal hidden complexity in protein folding
KA Beauchamp, R McGibbon, YS Lin, VS Pande
Proceedings of the National Academy of Sciences 109 (44), 17807-17813, 2012
1432012
Variational cross-validation of slow dynamical modes in molecular kinetics
RT McGibbon, VS Pande
The Journal of chemical physics 142 (12), 03B621_1, 2015
1252015
Perspective: Markov models for long-timescale biomolecular dynamics
CR Schwantes, RT McGibbon, VS Pande
The Journal of chemical physics 141 (9), 09B201_1, 2014
742014
Automated discovery and refinement of reactive molecular dynamics pathways
LP Wang, RT McGibbon, VS Pande, TJ Martinez
Journal of chemical theory and computation 12 (2), 638-649, 2016
732016
Improving the accuracy of Mřller-Plesset perturbation theory with neural networks
RT McGibbon, AG Taube, AG Donchev, K Siva, F Hernández, C Hargus, ...
The Journal of chemical physics 147 (16), 161725, 2017
582017
Identification of simple reaction coordinates from complex dynamics
RT McGibbon, BE Husic, VS Pande
The Journal of Chemical Physics 146 (4), 044109, 2017
552017
Optimized parameter selection reveals trends in Markov state models for protein folding
BE Husic, RT McGibbon, MM Sultan, VS Pande
The Journal of chemical physics 145 (19), 194103, 2016
492016
Learning kinetic distance metrics for Markov state models of protein conformational dynamics
RT McGibbon, VS Pande
Journal of chemical theory and computation 9 (7), 2900-2906, 2013
462013
Osprey: Hyperparameter optimization for machine learning
RT McGibbon, CX Hernández, MP Harrigan, S Kearnes, MM Sultan, ...
Journal of Open Source Software 1 (5), 34, 2016
282016
Harm de Vries, David Warde-Farley, Dustin J
R Al-Rfou, G Alain, A Almahairi, C Angermueller, D Bahdanau, N Ballas, ...
Webb, Matthew Willson, Kelvin Xu, Lijun Xue, Li Yao, Saizheng Zhang, and …, 2016
272016
Understanding protein dynamics with L1-regularized reversible hidden Markov models
R McGibbon, B Ramsundar, M Sultan, G Kiss, V Pande
International Conference on Machine Learning, 1197-1205, 2014
242014
Efficient maximum likelihood parameterization of continuous-time Markov processes
RT McGibbon, VS Pande
The Journal of chemical physics 143 (3), 034109, 2015
222015
Theano: A Python framework for fast computation of mathematical expressions. arXiv e-prints, abs/1605.02688
R Al-Rfou, G Alain, A Almahairi, C Angermueller, D Bahdanau, N Ballas, ...
URL http://arxiv. org/abs/1605.02688, 2016
212016
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Articles 1–20