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Introduction
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Classroom Contents
Uncertainty Quantification of Quantum Chemical Methods - IPAM at UCLA
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- 1 Introduction
- 2 Outline
- 3 Context
- 4 Automation
- 5 Camoton
- 6 Example
- 7 Network
- 8 Data
- 9 Kinetic modeling
- 10 Uncertainty quantification
- 11 Transferability
- 12 General Remarks
- 13 The Most Fundamental Problem
- 14 Discretization Errors
- 15 Individual Absolute Errors
- 16 Error Compensation
- 17 Benchmark Results
- 18 Continuous Benchmarking
- 19 Knowledge Based Error Estimation
- 20 Examples
- 21 Gaussian Processes
- 22 Reaction Network Exploration
- 23 Soap Kernel
- 24 Standard Database
- 25 Multiconfiguration
- 26 DMRG
- 27 Entanglement Measures
- 28 Selection Algorithm
- 29 User Interface
- 30 Reference Data
- 31 D3 Correction
- 32 Training Data
- 33 Technical Details
- 34 Data Machine Learning
- 35 Automated Workflow
- 36 Related Work
- 37 Conclusion
- 38 References
