The DOI matches its Crossref record; 11 of the 11 references it cites were found in a registry or an index.
Alchemical and structural distribution based representation for universal quantum machine learning
Open accessAbstract
We introduce a representation of any atom in any chemical environment for the automatized generation of universal kernel ridge regression-based quantum machine learning (QML) models of electronic properties, trained throughout chemical compound space. The representation is based on Gaussian distribution functions, scaled by power laws and explicitly accounting for structural as well as elemental degrees of freedom. The elemental components help us to lower the QML model’s learning curve, and, through interpolation across the periodic table, even enable “alchemical extrapolation” to covalent bonding between elements not part of training. This point is demonstrated for the prediction of covalent binding in single, double, and triple bonds among main-group elements as well as for atomization energies in organic molecules. We present numerical evidence that resulting QML energy models, after training on a few thousand random training instances, reach chemical accuracy for out-of-sample compounds. Compound datasets studied include thousands of structurally and compositionally diverse organic molecules, non-covalently bonded protein side-chains, (H2O)40-clusters, and crystalline solids. Learning curves for QML models also indicate competitive predictive power for various other electronic ground state properties of organic molecules, calculated with hybrid density functional theory, including polarizability, heat-capacity, HOMO-LUMO eigenvalues and gap, zero point vibrational energy, dipole moment, and highest vibrational fundamental frequency.
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Cites
On representing chemical environments
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Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
Rupp, M., Tkatchenko, A., Müller, K.-R., & von Lilienfeld, O. A. (2012) · Physical Review Letters · doi:10.1103/physrevlett.108.058301 · Cited by 2,312
Quantum chemistry structures and properties of 134 kilo molecules
Ramakrishnan, R., Dral, P. O., Rupp, M., & von Lilienfeld, O. A. (2014) · Scientific Data · doi:10.1038/sdata.2014.22 · Cited by 1,966
Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17
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Quantum-chemical insights from deep tensor neural networks
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Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach
Ramakrishnan, R., Dral, P. O., Rupp, M., & von Lilienfeld, O. A. (2015) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.5b00099 · Cited by 911
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Comparing molecules and solids across structural and alchemical space
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Prediction Errors of Molecular Machine Learning Models Lower than Hybrid DFT Error
Faber, F. A., Hutchison, L., Huang, B., Gilmer, J., Schoenholz, S. S., Dahl, G. E., Vinyals, O., Kearnes, S., Riley, P. F., & von Lilienfeld, O. A. (2017) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.7b00577 · Cited by 651
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Cited by
Unke, O. T., Chmiela, S., Sauceda, H. E., Gastegger, M., Poltavsky, I., Schütt, K. T., Tkatchenko, A., & Müller, K.-R. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.0c01111 · Cited by 1,647
Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems
Keith, J. A., Vassilev-Galindo, V., Cheng, B., Chmiela, S., Gastegger, M., Müller, K.-R., & Tkatchenko, A. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00107 · Cited by 849
Data‐Driven Materials Science: Status, Challenges, and Perspectives
Himanen, L., Geurts, A., Foster, A. S., & Rinke, P. (2019) · Advanced Science · doi:10.1002/advs.201900808 · Cited by 808
Machine learning meets volcano plots: computational discovery of cross-coupling catalysts
Meyer, B., Sawatlon, B., Heinen, S., von Lilienfeld, O. A., & Corminboeuf, C. (2018) · Chemical Science · doi:10.1039/c8sc01949e · Cited by 209
Atom-density representations for machine learning
Willatt, M. J., Musil, F., & Ceriotti, M. (2019) · The Journal of Chemical Physics · doi:10.1063/1.5090481 · Cited by 179
Willatt, M. J., Musil, F., & Ceriotti, M. (2018) · Physical Chemistry Chemical Physics · doi:10.1039/c8cp05921g · Cited by 141
Generalized Density-Functional Tight-Binding Repulsive Potentials from Unsupervised Machine Learning
Kranz, J. J., Kubillus, M., Ramakrishnan, R., von Lilienfeld, O. A., & Elstner, M. (2018) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.7b00933 · Cited by 63
Metadata
- Authors
- Faber, F. A., Christensen, A. S., Huang, B., & von Lilienfeld, O. A.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2018-03-20
- Volume
- 148
- Issue
- 24
- Pages
- 241717-241717
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2780173879
- Cited by
- 334
- References
- 11
- FWCI
- 15.99
- Type
- journal article
- Language
- en
- Open access
- hybrid
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