Chemistry
Optimization
100%
Energy
83%
Surface
76%
Molecule
68%
First Principle
64%
Organic Molecule
52%
Conformational Isomer
47%
Electronic State
39%
Procedure
39%
Density Functional Theory
32%
Spectroscopy
27%
Simulation
26%
Amino Acid
25%
Crystalline Material
25%
Metal
24%
Camphor
24%
Concentration
22%
Scanning Probe Microscopy
21%
Perovskites
21%
Doping
21%
Adsorption
21%
Basis Set
21%
Hydrogen
21%
Orbital
21%
Spectra
21%
Carbon
21%
Hybrid Functionals
16%
Application
15%
Atomic Force Microscopy
15%
Sampling
14%
Correlation
14%
Band Gap
14%
Conduction Band
14%
Phase Space
13%
Electron Particle
12%
Energetics
12%
Error
11%
Group
10%
Titanium Dioxide
10%
Atom
10%
Aqueous Solution
9%
Graphene
9%
Segregation
9%
Block Like Crystal
9%
Highest Occupied Molecular Orbital
8%
Device
7%
Optoelectronics
7%
Many Body Problem
7%
Force Field
7%
Titanium Oxide
7%
Physics
First-Principles
64%
Calculation
50%
Machine Learning
46%
Molecules
37%
Adsorption
35%
Orbitals
34%
Atomic Structure
26%
Gaps
25%
Approximation
24%
Microscopy
24%
Substrates
23%
Correlation
21%
Colloid
21%
Crystals
21%
Microstructure
21%
Hydrogen
21%
Probe
21%
Optimization
21%
Perovskites
21%
Density Functional Theory
19%
Particle
14%
Interface Structure
12%
Electrons
12%
Sites
10%
Simulation
9%
Geometry
9%
Graphene
9%
Stability
7%
Stabilization
6%
Vacuum
6%
Spectrometer
5%
Spectroscopy
5%
Defects
5%
Identifying
5%
Charge Transfer
5%
Electronic Structure
5%
Computer Science
Machine Learning
86%
Optimization
78%
Models
36%
Electronics
34%
Simulation
30%
Functions
27%
Identification
21%
Kernel Ridge Regression
21%
Deep Learning
21%
Global Minimum
18%
Accuracy
18%
User
14%
Density Functional Theory
12%
Machine Learning Algorithm
10%
Functionality
10%
Multilayer Perceptron
10%
Application
9%
Machine Learning Approach
9%
Building-Blocks
9%
Density of State
7%
Predictive Power
7%
Pairwise Comparison
7%
Dimensional Space
7%
Objective Function
7%
Convolutional Neural Network
7%
Effective Method
7%
User Preference
7%
Optimization Framework
7%
Learning Problem
5%
Prediction Error
5%
Selection Method
5%
Expert Knowledge
5%
Descriptors
5%
Calculation Time
5%
Gather Information
5%
Computational Time
5%
Learning Practitioner
5%
Machine Learning Technique
5%
Feedforward Neural Network
5%
Events
5%
Range Interaction
5%
Convex Hull
5%
Computational Structure
5%
Parametrization
5%
Optimization Technique
5%
Local Structure
5%
Information Content
5%
