2 papers
physics.comp-ph2025
Generative Modeling of Entangled Polymers with a Distance-Based Variational Autoencoder
Pietro Chiarantoni, Oscar Serra, Mohammad Erfan Mowlaei +5
We present a variational autoencoder framework for learning and generating configurations of structured polymer globules from distance matrices. We used coarse-grained molecular dy…
physics.chem-ph2020
Importance of Nuclear Quantum Effects on the Hydration of Chloride Ion
Jianhang Xu, Zhaoru Sun, Chunyi Zhang +4
Path-integral ab initio molecular dynamics (PI-AIMD) calculations have been employed to probe the nature of chloride ion solvation in aqueous solution. Nuclear quantum effects (NQE…