Joanna Zou
PhD Student in Computational Science & Engineering at MIT
Session
07-12
16:20
10min
Cairn.jl: Enhanced Molecular Dynamics for Active Learning
Pablo Zubieta, Joanna Zou
We introduce Cairn.jl, a Julia library of state-of-the-art active learning algorithms for training machine learning interatomic potentials for molecular dynamics simulation. This package provides a unifying Julia-based platform for rapid comparison and prototyping of active learning schemes, including a novel technique based on kernel Stein discrepancy for data querying and labeling.
Physics & Quantum Chemistry
Method (1.5)