Adaptive Neural Network Molecular Dynamics
Description
ML approach, based on artificial neural networks (ANNs) is used in atomistic simulations to efficiently reproduce the very complex energy landscape resulting from the atomic interactions in materials with the accuracy of the more expensive quantum mechanics-based calculations.
Detailed example
The ANN gives optimized parameters for a predefined empirical function, known as bond-order-potential (BOP). Thus parameterized BOP function is then used to calculate the energy of an atom.
AI / analytics pattern
Classical/Predictive Machine Learning: Models trained on data to make predictions or classifications based on identified patterns or relationships.
Automation level / stage
a) Pre-deployment – The use case is in a development or acquisition status.
Expected benefit
ML approach, based on artificial neural networks (ANNs) is used in atomistic simulations to efficiently reproduce the very complex energy landscape resulting from the atomic interactions in materials with the accuracy of the more expensive quantum mechanics-based calculations.
Controls / human review
ATO: Not reported; PIA: Not published