Quantum-Chemical Insights from Interpretable Atomistic Neural Networks

Mathematics

• Neural Networks 100%
• Prediction 28%
• Quantum Chemistry 25%
• Materials Science 24%
• Interpretability 23%
• Prediction Model 22%
• Partial ordering 20%
• Data-driven 20%
• Latent Variables 19%
• Architecture 19%
• Visualization 19%
• Chemistry 19%
• Training 18%
• Charge 17%
• Table 16%
• Physics 14%
• Correspondence 14%
• Knowledge 13%
• Costs 12%
• Interpretation 12%
• Regularity 12%
• Partial 11%
• Energy 11%
• Model 11%
• Generalise 9%
• Concepts 9%

Engineering & Materials Science

• Chemical properties 79%
• Atoms 73%
• Neural networks 64%
• Quantum chemistry 56%
• Chemical elements 53%
• Materials science 43%
• Nuclear energy 36%
• Deep neural networks 34%
• Physics 30%
• Visualization 27%
• Costs 13%