Best of Atomistic Machine Learning
收藏Zenodo2025-04-09 更新2026-05-26 收录
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https://zenodo.org/doi/10.5281/zenodo.10934602
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A ranked list of awesome atomistic machine learning projects.
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Zenodo创建时间：
2024-05-29
相关数据集
Amp: A modular approach to machine learning in atomistic simulations
Electronic structure calculations, such as those employing Kohn–Sham density functional theory or ab initio wavefunction theories, have allowed for atomistic-level understandings of a wide variety of
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Amp: A modular approach to machine learning in atomistic simulations
Electronic structure calculations, such as those employing Kohn–Sham density functional theory or ab initio wavefunction theories, have allowed for atomistic-level understandings of a wide variety of
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Amp: A modular approach to machine learning in atomistic simulations
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract Electronic structure calculations, such as those employing Kohn–Sham density funct
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Robustness of local predictions in atomistic machine learning models
Machine learning (ML) models for molecules and materials commonly rely on a decomposition of the global target quantity into local, atom-centered contributions. This approach is convenient from a comp
DataCite Commons2026-03-12 更新30
Robustness of local predictions in atomistic machine learning models
Machine learning (ML) models for molecules and materials commonly rely on a decomposition of the global target quantity into local, atom-centered contributions. This approach is convenient from a comp
DataCite Commons2026-03-12 更新00
