5 papers
Committors without Descriptors
Peilin Kang, Jintu Zhang, Enrico Trizio +2
The study of rare events is one of the major challenges in atomistic simulations, and several enhanced sampling methods towards its solution have been proposed. Recently, it has be…
The seeds of the future are in the present: A blind exploration of metastable states
Timothée Devergne, Vladimir Kostic, Massimiliano Pontil +1
In this work, we present a novel type of molecular dynamics simulation that aims at discovering, in a blind way, new metastable states. Using only data coming from an initial unbia…
Weighted Active Space Protocol for Multireference Machine-Learned Potentials
Aniruddha Seal, Simone Perego, Matthew R. Hennefarth +5
Multireference methods such as multiconfiguration pair-density functional theory (MC-PDFT) offer an effective means of capturing electronic correlation in systems with significant…
Fast and Fourier Features for Transfer Learning of Interatomic Potentials
Pietro Novelli, Giacomo Meanti, Pedro J. Buigues +4
Training machine learning interatomic potentials that are both computationally and data-efficient is a key challenge for enabling their routine use in atomistic simulations. To thi…
The role of fluctuations in the nucleation process
Yuanpeng Deng, Peilin Kang, Xiang Xu +2
The emergence upon cooling of an ordered solid phase from a liquid is a remarkable example of self-assembly, which has also major practical relevance. Here, we use a recently devel…