FEREBUS: Highly parallelized engine for kriging training

Optimization Algorithms in Optimal Predictions of Atomistic Properties by Kriging

(2016) Nicodemo Di Pasquale et al.   Journal of Chemical Theory and Computation

Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II. Toward Massively Parallel Computations Using Smooth Particle Mesh Ewald

(2015) Louis Lagardère et al.   Journal of Chemical Theory and Computation

Accelerated Molecular Dynamics Simulations with the AMOEBA Polarizable Force Field on Graphics Processing Units

(2013) Steffen Lindert et al.   Journal of Chemical Theory and Computation

Machine-learning approach for one- and two-body corrections to density functional theory: Applications to molecular and condensed water

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

A neural network potential-energy surface for the water dimer based on environment-dependent atomic energies and charges

(2012) Tobias Morawietz et al.   JOURNAL OF CHEMICAL PHYSICS

The development of a hybridized particle swarm for kriging hyperparameter tuning

(2011) D. J.J. Toal et al.   ENGINEERING OPTIMIZATION

Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations

(2011) Jörg Behler   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Differential Evolution: A Survey of the State-of-the-Art

(2010) Swagatam Das et al.   IEEE TRANSACTIONS ON EVOLUTIONARY COMPUTATION

Communications: Electron polarization critically stabilizes the Mg2+ complex in the catalytic core domain of HIV-1 integrase

(2010) Yunpeng Lu et al.   JOURNAL OF CHEMICAL PHYSICS

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS

Electronic Polarization Is Important in Stabilizing the Native Structures of Proteins

(2009) Chang G. Ji et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Developing Polarized Protein-Specific Charges for Protein Dynamics: MD Free Energy Calculation of pKa Shifts for Asp26/Asp20 in Thioredoxin

(2008) Changge Ji et al.   BIOPHYSICAL JOURNAL

Protein Polarization Is Critical to Stabilizing AF-2 and Helix-2′ Domains in Ligand Binding to PPAR-γ

(2008) C. G. Ji et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY