20 citations · 31 across the 4 of their papers we have counts for
4 papers
Efficient force field and energy emulation through partition of permutationally equivalent atoms
Hao Li, Musen Zhou, Jessalyn Sebastian +2
Gaussian process (GP) emulator has been used as a surrogate model for predicting force field and molecular potential, to overcome the computational bottleneck of molecular dynamics…
On microscopic entropy production, heat and fluctuation theorem
Jianzhong Wu
We demonstrate that the Gibbs-Shannon entropy is applicable to non-equilibrium systems of any size and boundary conditions. The change in microscopic entropy can be attributed to t…
Emulating the First Principles of Matter: A Probabilistic Roadmap
Jianzhong Wu, Mengyang Gu
This chapter provides a tutorial overview of first principles methods to describe the properties of matter at the ground state or equilibrium. It begins with a brief introduction t…
Potential of mean force and transient states in polyelectrolyte complexation
Xiao Xu, Matej Kanduč, Jianzhong Wu +1
The association between polyelectrolytes (PEs) of the same size but opposite charge is systematically studied in terms of the potential of mean force (PMF) along their center-of-ma…