Concepedia

Integrating structure annotation and machine learning approaches to develop graphene toxicity models

Tong Wang, Daniel P. Russo, Dimitrios Bitounis, Philip Demokritou, Xuelian Jia, Heng Huang, Hao Zhu

Carbon · 2022 · 24 citations · 54 references

DOIFull text

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Concepts

References

54

VMD: Visual molecular dynamics

William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations

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Scikit-learn: Machine Learning in Python

Fabián Pedregosa, Gaël Varoquaux, Alexandre Gramfort et al. · arXiv (Cornell University) · 2012 · 63.7K citations · Full text

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PLS-regression: a basic tool of chemometrics

Svante Wold, Michael Sjöstróm, Lennart Eriksson · Chemometrics and Intelligent Laboratory Systems · 2001 · 9.7K citations

, , +6

Partial least-squares regression: a tutorial

Paul Geladi, Bruce R. Kowalski · Analytica Chimica Acta · 1986 · 6.9K citations

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Structure of Graphite Oxide Revisited

A. Lerf, Heyong He, Michael Förster et al. · The Journal of Physical Chemistry B · 1998 · 3.5K citations

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