Directly predicting N2 electroreduction reaction free energy using interpretable machine learning with non-DFT calculated features

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

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Material Science

100
Density Material Science
100
Catalyst Material Science
20
Carbon Dioxide Material Science
20
Catalyst Activity Material Science
20
Materials Design Material Science
20
Graphene Material Science
20
Electrocatalysts Material Science

Biochemistry, Genetics and Molecular Biology

100
Energy Biochemistry, Genetics an...
100
Density Biochemistry, Genetics an...
100
Learning Biochemistry, Genetics an...
100
Catalyst Biochemistry, Genetics an...
60
Atom Biochemistry, Genetics an...
40
Accuracy Biochemistry, Genetics an...
40
Coordination Biochemistry, Genetics an...
20
Proton Biochemistry, Genetics an...
20
Electron Biochemistry, Genetics an...
20
Light Biochemistry, Genetics an...
20
Reduction (Chemistr... Biochemistry, Genetics an...
20
Screening Biochemistry, Genetics an...
20
Training Biochemistry, Genetics an...
20
Bird Biochemistry, Genetics an...
20
Ammonia Formation Biochemistry, Genetics an...
20
Enzymatic Activity Biochemistry, Genetics an...

Keyphrases

100
Density Functional ... Keyphrases
100
Regression Model Keyphrases
100
Single-atom Catalys... Keyphrases
100
Reaction Free Energ... Keyphrases
100
Interpretable Machi... Keyphrases
100
Gradient Boosting R... Keyphrases
100
N2 Electroreduction Keyphrases
66
Working Mechanism Keyphrases
33
Root Mean Square Er... Keyphrases
33
Density Functional ... Keyphrases
33
Proton Keyphrases
33
D-orbital Keyphrases
33
Dominant Role Keyphrases
33
Gibbs Free Energy Keyphrases
33
Ammonia Keyphrases
33
Coupling Reaction Keyphrases
33
Prediction Accuracy Keyphrases
33
High Activity Keyphrases
33
Catalytic Activity Keyphrases
33
Active Center Keyphrases
33
Global Interpretati... Keyphrases
33
Covalent Radii Keyphrases
33
Design Strategy Keyphrases
33
Model Design Keyphrases
33
Coordination Enviro... Keyphrases
33
Pyrrole Keyphrases
33
Adept Keyphrases
33
Material Design Keyphrases
33
Coefficient of Dete... Keyphrases
33
Energy Efficient Keyphrases
33
Engineering Model Keyphrases
33
Graphene Keyphrases
33
BOAST Keyphrases
33
Chinese Academy of ... Keyphrases
33
Catalyst Design Keyphrases
33
Explanatory Analysi... Keyphrases
33
Catalytic Materials Keyphrases
33
Activity Prediction Keyphrases
33
Feature Engineering Keyphrases
33
C4F7N/CO2 Keyphrases
33
Electron Coupling Keyphrases
33
Machine Learning Mo... Keyphrases
33
Efficient Electroca... Keyphrases
33
Black Box Machine L... Keyphrases
33
Local Interpretatio... Keyphrases
33
CO2-O2 Keyphrases
33
Ammonia Production Keyphrases
33
Electrocatalytic Ni... Keyphrases
33
Feature Importance ... Keyphrases
33
Model Training Stra... Keyphrases
33
Shapley Additive Ex... Keyphrases
33
R2 Score Keyphrases

Chemistry

100
Analytical Method Chemistry
100
Chemical Reaction Chemistry
100
Density Functional ... Chemistry
100
Single Atom Catalys... Chemistry
100
Free Energy Chemistry
66
Reaction Mechanism Chemistry
66
Ammonia Chemistry
33
Electron Particle Chemistry
33
Reduction Chemistry
33
Energy Chemistry
33
Proton Chemistry
33
Gibbs Free Energy Chemistry
33
Nitrogen Chemistry
33
Error Chemistry
33
Coupling Reaction Chemistry
33
Engineering Process Chemistry
33
Black Chemistry
33
Electrocatalyst Chemistry
33
Physical Chemistry Chemistry
33
Graphene Chemistry
33
Catalyst Design Chemistry
33
Environment Chemistry
33
Carbon Dioxide Chemistry
33
Catalyst Activity Chemistry
33
Catalyst Chemistry
33
Density Functional ... Chemistry
33
Pyrrole Chemistry
33
Mining Chemistry

INIS

100
catalysts INIS
100
density functional ... INIS
100
free energy INIS
100
machine learning INIS
60
design INIS
60
atoms INIS
40
accuracy INIS
40
prediction INIS
40
ammonia INIS
20
errors INIS
20
environment INIS
20
production INIS
20
reduction INIS
20
energy INIS
20
oxygen INIS
20
nitrogen INIS
20
cost INIS
20
roots INIS
20
engineering INIS
20
data INIS
20
china INIS
20
conversion INIS
20
capture INIS
20
carbon dioxide INIS
20
reliability INIS
20
gibbs free energy INIS
20
additives INIS
20
screening INIS
20
mining INIS
20
occupations INIS
20
datasets INIS
20
pyrroles INIS
20
graphene INIS
20
electrocatalysts INIS
20
chemical physics INIS
20
promethium 140 INIS
20
electron-proton int... INIS

Engineering

100
Energy Engineering Engineering
100
Electroreduction Engineering
100
Model Engineering
100
Density Engineering
100
Learning System Engineering
71
Catalyst Engineering
42
Design Engineering
28
Mechanisms Engineering
28
Prediction Engineering
14
Production Engineering
14
Reliability Engineering
14
Characteristics Engineering
14
Root Mean Square Er... Engineering
14
Highlight Engineering
14
Mining Engineering
14
High Accuracy Engineering
14
Black Box Engineering
14
Dataset Engineering
14
Descriptors Engineering
14
Engineering Model Engineering
14
High Activity Engineering
14
Graphene Engineering
14
Enzymatic Activity Engineering
14
Covalent Radius Engineering
14
Accuracy Engineering
14
Environment Engineering
14
Reduction Engineering
14
Radii Engineering
14
Gibbs Free Energy Engineering
14
Electrocatalysts Engineering

Chemical Engineering

100
Learning System Chemical Engineering
100
Free Energy Chemical Engineering
66
Ammonia Chemical Engineering
33
Nitrogen Chemical Engineering
33
Carbon Dioxide Chemical Engineering
33
Graphene Chemical Engineering
33
Gibbs Free Energy Chemical Engineering
Research OutputsResearch Output authored by Directly predicting N2 electroreduction reaction free energy using interpretable machine learning with non-DFT calculated features is tagged with the concept