Search Results for author:
Found 4 papers, 3 papers with code
A data-driven interpretation of the stability of molecular crystals
Due to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly non-trivial scientific problem.
Improving Sample and Feature Selection with Principal Covariates Regression
Selecting the most relevant features and samples out of a large set of candidates is a task that occurs very often in the context of automated data analysis, where it can be used to improve the computational performance, and also often the transferability, of a model.
Uncertainty estimation for molecular dynamics and sampling
Given the interpolative nature of these models, the reliability of predictions depends on the position in phase space, and it is crucial to obtain an estimate of the error that derives from the finite number of reference structures included during the training of the model.
Ab initio thermodynamics of liquid and solid water
Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic fluctuations and proton disorder.
Materials Science Statistical Mechanics Chemical Physics
