21 results on '"Chmiela, Stefan"'
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2. Accurate Molecular Dynamics Enabled by Efficient Physically Constrained Machine Learning Approaches
3. Introduction
4. Recommender Systems for Materials Discovery
5. Generative Models for Automatic Chemical Design
6. Database-Driven High-Throughput Calculations and Machine Learning Models for Materials Design
7. Polymer Genome: A Polymer Informatics Platform to Accelerate Polymer Discovery
8. Bayesian Optimization in Materials Science
9. Physical Extrapolation of Quantum Observables by Generalization with Gaussian Processes
10. Machine Learning for Molecular Dynamics on Long Timescales
11. Active Learning and Uncertainty Estimation
12. High-Dimensional Neural Network Potentials for Atomistic Simulations
13. Molecular Dynamics with Neural Network Potentials
14. Learning Representations of Molecules and Materials with Atomistic Neural Networks
15. Quantum Machine Learning with Response Operators in Chemical Compound Space
16. Message Passing Neural Networks
17. Machine-Learning of Atomic-Scale Properties Based on Physical Principles
18. Building Nonparametric n-Body Force Fields Using Gaussian Process Regression
19. Introduction to Neural Networks
20. Introduction to Material Modeling
21. Kernel Methods for Quantum Chemistry
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