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Enhancing high-fidelity neural network potentials through low-fidelity sampling
Open accessPublished version of a preprint
Abstract
The efficacy of neural network potentials (NNPs) critically depends on the quality of the configurational datasets used for training. Prior research using empirical potentials has shown that well-selected liquid–solid transitional configurations of a metallic system can be translated to other metallic systems. This study demonstrates that such validated configurations can be relabeled using density functional theory (DFT) calculations, thereby enhancing the development of high-fidelity NNPs. Training strategies and sampling approaches are efficiently assessed using empirical potentials and subsequently relabeled via DFT in a highly parallelized fashion for high-fidelity NNP training. Our results reveal that relying solely on energy and force for NNP training is inadequate to prevent overfitting, highlighting the necessity of incorporating stress terms into the loss functions. To optimize training involving force and stress terms, we propose employing transfer learning to fine-tune the weights, ensuring that the potential surface is smooth for these quantities composed of energy derivatives. This approach markedly improves the accuracy of elastic constants derived from simulations in both empirical potential-based NNPs and relabeled DFT-based NNPs. Overall, this study offers significant insights into leveraging empirical potentials to expedite the development of reliable and robust NNPs at the DFT level.
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Self-citation
Metadata
- Authors
- Jung, G. S.
- Affiliations
- Oak Ridge National Laboratory (US)
- Corresponding author
- Jung, Gang Seob
- ORCID
- Jung, Gang Seob
- Venue
- APL Machine Learning
- Publisher
- AIP Publishing
- Published
- 2024-10-11
- Volume
- 2
- Issue
- 4
- ISSN
- 2770-9019 (ISSN-L)
- OpenAlex
- W4403336420
- Cited by
- 2
- References
- 47
- Citations by year
- 2026: 1 · 2025: 1
- FWCI
- 0.19
- Type
- journal article
- Language
- en
- Open access
- diamond
- doi.org
- Licence
- cc-by-nc
- creativecommons.org/licenses/by-nc/4.0/ (vor)
- creativecommons.org/licenses/by-nc/4.0/ (tdm)
- Locations
- APL Machine Learning (publishedVersion, cc-by-nc)
- ChemRxiv (acceptedVersion, cc-by-nc)
- DOAJ (DOAJ: Directory of Open Access Journals) (submittedVersion)
- OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) (submittedVersion)
- Funders
- U.S. Department of Energy (DEAC05-00OR22725)
- Topics
- Physical Sciences › Materials Science › Materials Chemistry › Machine Learning in Materials Science
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Physics and Astronomy › Statistical and Nonlinear Physics › Model Reduction and Neural Networks
- Keywords
- neural network potentials, metallic systems, empirical potentials, density functional theory, overfitting, transfer learning, elastic constants, interatomic potentials
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