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Outlier-Detection for Reactive Machine Learned Potential Energy Surfaces
Uncertainty quantification (UQ) to detect samples with large expected errors (outliers) is applied to reactive molecular potential energy surfaces (PESs).
MP2 Is Not Good Enough: Transfer Learning ML Models for Accurate VPT2 Frequencies
The calculation of the anharmonic modes of small to medium sized molecules for assigning experimentally measured frequencies to the corresponding type of molecular motions is computationally challenging at sufficiently high levels of quantum chemical theory.
Transfer Learning
Chemical Physics
Optimized Graphene Electrodes for contacting Graphene Nanoribbons
Atomically precise graphene nanoribbons are a promising emerging class of designer quantum materials with electronic properties that are tunable by chemical design.
Mesoscale and Nanoscale Physics
Reactive Dynamics and Spectroscopy of Hydrogen Transfer from Neural Network-Based Reactive Potential Energy Surfaces
It is used to run finite-temperature molecular dynamics simulations, and to determine the infrared spectra and the hydrogen transfer rates for the three molecules.
Chemical Physics
