Active learning of neural network potentials for rare events
Gang Seob Jung, Jong Youl Choi, Sangkeun Lee
Abstract
Developing an automated active learning framework for Neural Network Potentials, focusing on accurately simulating bond-breaking in hexane chains through steered molecular dynamics sampling and assessing model transferability.
Topics & Concepts
TransferabilityArtificial neural networkComputer scienceArtificial intelligenceMachine learningRare eventsSampling (signal processing)Computer visionMathematicsStatisticsLogitFilter (signal processing)Machine Learning in Materials ScienceComputational Drug Discovery MethodsProtein Structure and Dynamics