Utilizing Perturbation of Atoms' Positions for Equivariant Pre-Training in 3D Molecular Analysis

Keyphrases

• 3D Positioning 50%
• Dynamic Chemistry 50%
• Equivariant 100%
• Graph Neural Network 50%
• Molecular Analysis 100%
• Molecular Data 100%
• Molecular Datasets 50%
• Molecular Dynamics 50%
• Molecular Properties 50%
• Neural Network Architecture 50%
• Pre-training Strategy 50%
• Quantum Chemical Calculations 50%
• Self-supervision 50%
• Specific Task 50%
• Structural Information 50%
• Supervision Techniques 50%
• Training Procedure 50%

Computer Science

• Graph Neural Network 100%
• Neural Network Architecture 100%