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John A. Keith, Valentín Vassilev-Galindo, Bingqing Cheng, Stefan Chmiela, Michael Gastegger, Klaus‐Robert Müller, Alexandre Tkatchenko
Machine learning models are poised to make a transformative impact on chemical sciences by dramatically accelerating computational algorithms and amplifying insights available from computational chemistry methods. However, achieving this requires a confluence and coaction of expertise in computer science and physical sciences. This Review is written for new and experienced researchers working at the intersection of both fields. We first provide concise tutorials of computational chemistry and machine learning methods, showing how insights involving both can be achieved. We follow with a critical review of noteworthy applications that demonstrate how computational chemistry and machine learning can be used together to provide insightful (and useful) predictions in molecular and materials modeling, retrosyntheses, catalysis, and drug design.
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Keith, J. A., Vassilev-Galindo, V., Cheng, B., Chmiela, S., Gastegger, M., Müller, K., & Tkatchenko, A. (2021). Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems. Chemical Reviews, 121(16), 9816–9872. https://doi.org/10.1021/acs.chemrev.1c00107
Keith, John A., et al. "Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems." Chemical Reviews, vol. 121, no. 16, 2021, pp. 9816–9872, https://doi.org/10.1021/acs.chemrev.1c00107.
Keith, John A., Valentín Vassilev-Galindo, Bingqing Cheng, Stefan Chmiela, Michael Gastegger, Klaus‐Robert Müller, and Alexandre Tkatchenko. "Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems." Chemical Reviews 121, no. 16 (2021): 9816–9872. https://doi.org/10.1021/acs.chemrev.1c00107.
Keith J. A., Vassilev-Galindo V., Cheng B. [и др.] Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems // Chemical Reviews. — 2021. — Vol. 121, № 16. — P. 9816–9872. — URL: https://doi.org/10.1021/acs.chemrev.1c00107
@article{keith2021combining,
title = {{Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems}},
author = {John A. Keith and Valentín Vassilev-Galindo and Bingqing Cheng and Stefan Chmiela and Michael Gastegger and Klaus‐Robert Müller and Alexandre Tkatchenko},
journal = {Chemical Reviews},
year = {2021},
volume = {121},
number = {16},
pages = {9816--9872},
doi = {10.1021/acs.chemrev.1c00107},
url = {https://doi.org/10.1021/acs.chemrev.1c00107}
}TY - JOUR AU - Keith, John A. AU - Vassilev-Galindo, Valentín AU - Cheng, Bingqing AU - Chmiela, Stefan AU - Gastegger, Michael AU - Müller, Klaus‐Robert AU - Tkatchenko, Alexandre TI - Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems JO - Chemical Reviews VL - 121 IS - 16 SP - 9816 EP - 9872 PY - 2021 DA - 2021/07/07 DO - 10.1021/acs.chemrev.1c00107 UR - https://doi.org/10.1021/acs.chemrev.1c00107 ER -
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