The DOI matches its Crossref record; 6 of the 6 references it cites were found in a registry or an index.
ChemTS: an efficient python library for de novo molecular generation
Open accessAbstract
Automatic design of organic materials requires black-box optimization in a vast chemical space. In conventional molecular design algorithms, a molecule is built as a combination of predetermined fragments. Recently, deep neural network models such as variational autoencoders and recurrent neural networks (RNNs) are shown to be effective in de novo design of molecules without any predetermined fragments. This paper presents a novel Python library ChemTS that explores the chemical space by combining Monte Carlo tree search and an RNN. In a benchmarking problem of optimizing the octanol-water partition coefficient and synthesizability, our algorithm showed superior efficiency in finding high-scoring molecules. ChemTS is available at https://github.com/tsudalab/ChemTS.
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Cites
Adam: A Method for Stochastic Optimization
Kingma, D. P., & Ba, J. (2014) · arXiv · doi:10.48550/arxiv.1412.6980 · Cited by 98,946
Mastering the game of Go with deep neural networks and tree search
Silver, D., Huang, A., Maddison, C. J., Guez, A., Sifre, L., van den Driessche, G., Schrittwieser, J., Antonoglou, I., Panneershelvam, V., Lanctot, M., et al. (2016) · Nature · doi:10.1038/nature16961 · Cited by 15,612
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
Ong, S. P., Richards, W. D., Jain, A., Hautier, G., Kocher, M., Cholia, S., Gunter, D., Chevrier, V. L., Persson, K. A., & Ceder, G. (2013) · Computational Materials Science · doi:10.1016/j.commatsci.2012.10.028 · Cited by 4,534
Learning Phrase Representations using RNN Encoder-Decoder for Statistical Machine Translation
Cho, K., van Merrienboer, B., Gulcehre, C., Bahdanau, D., Bougares, F., Schwenk, H., & Bengio, Y. (2014) · arXiv · doi:10.48550/arxiv.1406.1078 · Cited by 3,317
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
Generating Sentences from a Continuous Space
Bowman, S. R., Vilnis, L., Vinyals, O., Dai, A., Jozefowicz, R., & Bengio, S. (2016) · Proceedings of The 20th SIGNLL Conference on Computational Natural Language Learning · doi:10.18653/v1/k16-1002 · Cited by 2,061
Cited by
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
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
Pyzer-Knapp, E. O., Pitera, J. W., Staar, P. W. J., Takeda, S., Laino, T., Sanders, D. P., Sexton, J., Smith, J. R., & Curioni, A. (2022) · npj Computational Materials · doi:10.1038/s41524-022-00765-z · Cited by 465
Metadata
- Authors
- Yang, X., Zhang, J., Yoshizoe, K., Terayama, K., & Tsuda, K.
- Venue
- Science and Technology of Advanced Materials
- Publisher
- Informa UK Limited
- Published
- 2017-11-24
- Volume
- 18
- Issue
- 1
- Pages
- 972-976
- ISSN
- 1468-6996 (ISSN-L)
- 1878-5514
- OpenAlex
- W2763220183
- Cited by
- 262
- References
- 6
- FWCI
- 14.76
- Type
- journal article
- Language
- en
- Open access
- gold
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