Summary
In DeePMD-kit we have eval-desc CLI based on eval_descriptor function to generate structural features from all the DeepPot models for structural distinction. However, for single-model uncentainty quantification, last layer feature is needed for UQ models to map model latent feature to uncentainty quantification. Practical examples are Gaussian Mixture Model [1] and Shallow Ensemble methods [2]. For integrating modern single-model UQs in deepmd-kit, especially DPA LAM, the generation of last layer feature is needed.
Ref:
[1] Zhu, A.; Batzner, S.; Musaelian, A.; Kozinsky, B. Fast Uncertainty Estimates in Deep Learning Interatomic Potentials. J. Chem. Phys. 2023, 158, 164111.
[2] Kellner, M.; Ceriotti, M. Uncertainty Quantification by Direct Propagation of Shallow Ensembles. Mach. Learn.: Sci. Technol. 2024, 5 (3), 035006. https://doi.org/10.1088/2632-2153/ad594a.
Detailed Description
- Python functions for calculate last layer feature for all types of deepmd-kit models (especially DPA3)
- CLI interface like
dp eval-latent to dump last layer feature like dp eval-desc
Further Information, Files, and Links
No response
Summary
In DeePMD-kit we have
eval-descCLI based oneval_descriptorfunction to generate structural features from all the DeepPot models for structural distinction. However, for single-model uncentainty quantification, last layer feature is needed for UQ models to map model latent feature to uncentainty quantification. Practical examples are Gaussian Mixture Model [1] and Shallow Ensemble methods [2]. For integrating modern single-model UQs in deepmd-kit, especially DPA LAM, the generation of last layer feature is needed.Ref:
[1] Zhu, A.; Batzner, S.; Musaelian, A.; Kozinsky, B. Fast Uncertainty Estimates in Deep Learning Interatomic Potentials. J. Chem. Phys. 2023, 158, 164111.
[2] Kellner, M.; Ceriotti, M. Uncertainty Quantification by Direct Propagation of Shallow Ensembles. Mach. Learn.: Sci. Technol. 2024, 5 (3), 035006. https://doi.org/10.1088/2632-2153/ad594a.
Detailed Description
dp eval-latentto dump last layer feature likedp eval-descFurther Information, Files, and Links
No response