The DOI matches its Crossref record; 87 of the 87 references it cites were found in a registry or an index.
Time-lagged autoencoders: Deep learning of slow collective variables for molecular kinetics
Open accessAbstract
Inspired by the success of deep learning techniques in the physical and chemical sciences, we apply a modification of an autoencoder type deep neural network to the task of dimension reduction of molecular dynamics data. We can show that our time-lagged autoencoder reliably finds low-dimensional embeddings for high-dimensional feature spaces which capture the slow dynamics of the underlying stochastic processes—beyond the capabilities of linear dimension reduction techniques.
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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
LeCun, Y., Bengio, Y., & Hinton, G. (2015) · Nature · doi:10.1038/nature14539 · Cited by 84,126
VMD: visual molecular dynamics
Humphrey, W., Dalke, A., & Schulten, K. (1996) · Journal of Molecular Graphics · doi:10.1016/0263-7855(96)00018-5 · Cited by 66,952
Matplotlib: a 2D graphics environment
Hunter, J. D. (2007) · Computing in Science & Engineering · doi:10.1109/mcse.2007.55 · Cited by 39,249
(2014) · Cited by 33,419
Reducing the dimensionality of data with neural networks
Hinton, G. E., & Salakhutdinov, R. R. (2006) · Science · doi:10.1126/science.1127647 · Cited by 20,928
Learning Internal Representations by Error Propagation
Rumelhart, D. E., Hinton, G. E., & Williams, R. J. (1985) · doi:10.21236/ada164453 · Cited by 16,172
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
GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit
Pronk, S., Páll, S., Schulz, R., Larsson, P., Bjelkmar, P., Apostolov, R., Shirts, M. R., Smith, J. C., Kasson, P. M., van der Spoel, D., et al. (2013) · Bioinformatics · doi:10.1093/bioinformatics/btt055 · Cited by 7,473
RELATIONS BETWEEN TWO SETS OF VARIATES
HOTELLING, H. (1936) · Biometrika · doi:10.1093/biomet/28.3-4.321 · Cited by 5,263
Cited by
Machine Learning for Fluid Mechanics
Brunton, S. L., Noack, B. R., & Koumoutsakos, P. (2020) · Annual Review of Fluid Mechanics · doi:10.1146/annurev-fluid-010719-060214 · Cited by 3,063
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
Data-driven discovery of coordinates and governing equations
Champion, K., Lusch, B., Kutz, J. N., & Brunton, S. L. (2019) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1906995116 · Cited by 909
Machine Learning for Molecular Simulation
Noé, F., Tkatchenko, A., Müller, K.-R., & Clementi, C. (2020) · Annual Review of Physical Chemistry · doi:10.1146/annurev-physchem-042018-052331 · Cited by 956
Self-citationDeep generative molecular design reshapes drug discovery
Zeng, X., Wang, F., Luo, Y., Kang, S.-G., Tang, J., Lightstone, F. C., Fang, E. F., Cornell, W., Nussinov, R., & Cheng, F. (2022) · Cell Reports Medicine · doi:10.1016/j.xcrm.2022.100794 · Cited by 295
Metadata
- Authors
- Wehmeyer, C., & Noé, F.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2018-03-15
- Volume
- 148
- Issue
- 24
- Pages
- 241703-241703
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2765861397
- Cited by
- 401
- References
- 87
- FWCI
- 23.19
- Type
- journal article
- Language
- en
- Open access
- green
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