The DOI matches its Crossref record; 5 of the 5 references it cites were found in a registry or an index.
Fréchet ChemNet Distance: A Metric for Generative Models for Molecules in Drug Discovery
Open accessAbstract
The new wave of successful generative models in machine learning has increased the interest in deep learning driven de novo drug design. However, method comparison is difficult because of various flaws of the currently employed evaluation metrics. We propose an evaluation metric for generative models called Fréchet ChemNet distance (FCD). The advantage of the FCD over previous metrics is that it can detect whether generated molecules are diverse and have similar chemical and biological properties as real molecules.
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Hochreiter, S., & Schmidhuber, J. (1997) · Neural Computation · doi:10.1162/neco.1997.9.8.1735 · Cited by 102,318
Self-citationGANs Trained by a Two Time-Scale Update Rule Converge to a Local Nash Equilibrium
Heusel, M., Ramsauer, H., Unterthiner, T., Nessler, B., & Hochreiter, S. (2017) · arXiv · doi:10.48550/arxiv.1706.08500 · Cited by 8,365
Self-citationImproved Techniques for Training GANs
Salimans, T., Goodfellow, I., Zaremba, W., Cheung, V., Radford, A., & Chen, X. (2016) · arXiv · doi:10.48550/arxiv.1606.03498 · Cited by 6,965
Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules
Gómez-Bombarelli, R., Wei, J. N., Duvenaud, D., Hernández-Lobato, J. M., Sánchez-Lengeling, B., Sheberla, D., Aguilera-Iparraguirre, J., Hirzel, T. D., Adams, R. P., & Aspuru-Guzik, A. (2018) · ACS Central Science · doi:10.1021/acscentsci.7b00572 · Cited by 3,106
Large-scale comparison of machine learning methods for drug target prediction on ChEMBL
Mayr, A., Klambauer, G., Unterthiner, T., Steijaert, M., Wegner, J. K., Ceulemans, H., Clevert, D.-A., & Hochreiter, S. (2018) · Chemical Science · doi:10.1039/c8sc00148k · Cited by 584
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Cited by
Applications of machine learning in drug discovery and development
Vamathevan, J., Clark, D., Czodrowski, P., Dunham, I., Ferran, E., Lee, G., Li, B., Madabhushi, A., Shah, P., Spitzer, M., et al. (2019) · Nature Reviews Drug Discovery · doi:10.1038/s41573-019-0024-5 · Cited by 3,228
GuacaMol: Benchmarking Models for de Novo Molecular Design
Brown, N., Fiscato, M., Segler, M. H. S., & Vaucher, A. C. (2019) · Journal of Chemical Information and Modeling · doi:10.1021/acs.jcim.8b00839 · Cited by 895
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
Polykovskiy, D., Zhebrak, A., Sanchez-Lengeling, B., Golovanov, S., Tatanov, O., Belyaev, S., Kurbanov, R., Artamonov, A., Aladinskiy, V., Veselov, M., et al. (2020) · Frontiers in Pharmacology · doi:10.3389/fphar.2020.565644 · Cited by 849
Deep learning for molecular design—a review of the state of the art
Elton, D. C., Boukouvalas, Z., Fuge, M. D., & Chung, P. W. (2019) · Molecular Systems Design & Engineering · doi:10.1039/c9me00039a · Cited by 683
Large-scale comparison of machine learning methods for drug target prediction on ChEMBL
Mayr, A., Klambauer, G., Unterthiner, T., Steijaert, M., Wegner, J. K., Ceulemans, H., Clevert, D.-A., & Hochreiter, S. (2018) · Chemical Science · doi:10.1039/c8sc00148k · Cited by 584
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Metadata
- Authors
- Preuer, K., Renz, P., Unterthiner, T., Hochreiter, S., & Klambauer, G.
- Venue
- Journal of Chemical Information and Modeling
- Publisher
- American Chemical Society (ACS)
- Published
- 2018-08-17
- Volume
- 58
- Issue
- 9
- Pages
- 1736-1741
- ISSN
- 1549-9596 (ISSN-L)
- 1549-960X
- OpenAlex
- W2887447356
- Cited by
- 343
- References
- 5
- FWCI
- 18.11
- Type
- journal article
- Language
- en
- Open access
- green
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