Keyphrases
Density Functional Theory
100%
Deep Kernel Learning
100%
All-atom
40%
Deep Neural Network
40%
Quantum Chemical Prediction
40%
Coarse-grained Method
20%
Electronic Properties
20%
Quantum Chemistry
20%
Active Learning
20%
Material Design
20%
Learning Framework
20%
Electronic Energy
20%
Feature Space
20%
Soft Materials
20%
GPU Acceleration
20%
Efficient Sampling
20%
Uncertainty Estimation
20%
Overfitting
20%
Complex Representation
20%
Overconfidence
20%
Kernel Methods
20%
Property Distribution
20%
Efficient Training
20%
Molecular Orbital Energy
20%
Hybrid Density Functional Theory
20%
Active Learning Algorithm
20%
Query Method
20%
Output Properties
20%
Random Gaussian Process
20%
Range-separated Hybrid
20%
Learning Electronics
20%
Computer Science
Density Functional Theory
100%
Active Learning
66%
Deep Neural Network
66%
Feature Space
33%
Learning Algorithm
33%
Learning Framework
33%
Uncertainty Estimation
33%
e-Learning
33%
Examined System
33%
Mathematics
Density Functional
100%
Prediction Theory
100%
Deep Neural Network
66%
Electronic Energy
33%
Gaussian Random Process
33%
Molecular Orbital
33%
Orbital Energy
33%
Feature Space
33%
Material Science
Density
100%
Electronic Property
33%
Materials Design
33%