Transition1x - a dataset for building generalizable reactive machine learning potentials

Keyphrases

• Machine Learning Models 100%
• Machine Learning Potential 100%
• Popular 66%
• Training Machine 33%
• Molecular Systems 33%
• Neural Network Model 33%
• Transition State 33%
• Molecular Dynamics Study 33%
• Benchmark Dataset 33%
• Reactive Systems 33%
• Small Molecular 33%
• Message Passing Neural Network 33%
• Reaction Pathway 33%
• Organic Reactions 33%
• Density Functional Theory 33%
• Reaction Barrier 33%
• Equivariant 33%
• Density Functional Calculations 33%
• Near-equilibrium 33%
• Nudged Elastic Band 33%
• Machine Learning Force Field 33%
• Configuration System 33%
• Equilibrium Configuration 33%
• Molecular Configuration 33%

Material Science

• Density 100%