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Taking the Human Out of the Loop: A Review of Bayesian Optimization
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Big Data applications are typically associated with systems involving large numbers of users, massive complex software systems, and large-scale heterogeneous computing and storage architectures. The construction of such systems involves many distributed design choices. The end products (e.g., recommendation systems, medical analysis tools, real-time game engines, speech recognizers) thus involve many tunable configuration parameters. These parameters are often specified and hard-coded into the software by various developers or teams. If optimized jointly, these parameters can result in significant improvements. Bayesian optimization is a powerful tool for the joint optimization of design choices that is gaining great popularity in recent years. It promises greater automation so as to increase both product quality and human productivity. This review paper introduces Bayesian optimization, highlights some of its methodological aspects, and showcases a wide range of applications.
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Cites
Breiman, L. (2001) · Machine Learning · doi:10.1023/a:1010933404324 · Cited by 133,538
Gaussian Processes for Machine Learning
Rasmussen, C. E., & Williams, C. K. I. (2005) · doi:10.7551/mitpress/3206.001.0001 · Cited by 11,705
Efficient Global Optimization of Expensive Black-Box Functions
Jones, D. R., Schonlau, M., & Welch, W. J. (1998) · Journal of Global Optimization · doi:10.1023/a:1008306431147 · Cited by 8,070
Practical Bayesian Optimization of Machine Learning Algorithms
Snoek, J., Larochelle, H., & Adams, R. P. (2012) · arXiv · doi:10.48550/arxiv.1206.2944 · Cited by 6,691
Self-citationCompletely Derandomized Self-Adaptation in Evolution Strategies
Hansen, N., & Ostermeier, A. (2001) · Evolutionary Computation · doi:10.1162/106365601750190398 · Cited by 4,397
THOMPSON, W. R. (1933) · Biometrika · doi:10.1093/biomet/25.3-4.285 · Cited by 2,712
Sequential Model-Based Optimization for General Algorithm Configuration
Hutter, F., Hoos, H. H., & Leyton-Brown, K. (2011) · Lecture Notes in Computer Science · doi:10.1007/978-3-642-25566-3_40 · Cited by 2,469
An introduction to MCMC for machine learning.
Andrieu, C., de Freitas, N., Doucet, A., & Jordan, M. I. (2003) · Machine Learning · doi:10.1023/a:1020281327116 · Cited by 2,451
Regret Analysis of Stochastic and Nonstochastic Multi-armed Bandit Problems
Bubeck, S., & Cesa-Bianchi, N. (2012) · Foundations and Trends® in Machine Learning · doi:10.1561/2200000024 · Cited by 1,295
Martinez-Cantin, R., de Freitas, N., Brochu, E., Castellanos, J., & Doucet, A. (2009) · Autonomous Robots · doi:10.1007/s10514-009-9130-2 · Cited by 217
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Larian Studios Dev Team (2024) · doi:10.1145/3292500.3330701 · Cited by 8,618
“This way, the framework can identify the underlying concurrence relations after some number of independent samplings, and use the inferred concurrence relation to conduct user-selected relational sampling algorithms like CMA-ES [17] and GP-BO [18].”
MethodDeep Reinforcement Learning: A Brief Survey
Arulkumaran, K., Deisenroth, M. P., Brundage, M., & Bharath, A. A. (2017) · IEEE Signal Processing Magazine · doi:10.1109/msp.2017.2743240 · Cited by 4,733
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Yang, K., Swanson, K., Jin, W., Coley, C., Eiden, P., Gao, H., Guzman-Perez, A., Hopper, T., Kelley, B., Mathea, M., et al. (2019) · Journal of Chemical Information and Modeling · doi:10.1021/acs.jcim.9b00237 · Cited by 1,923
Neural Architecture Search: A Survey
Elsken, T., Metzen, J. H., & Hutter, F. (2018) · arXiv · doi:10.48550/arxiv.1808.05377 · Cited by 1,763
Burger, B., Maffettone, P. M., Gusev, V. V., Aitchison, C. M., Bai, Y., Wang, X., Li, X., Alston, B. M., Li, B., Clowes, R., et al. (2020) · Nature · doi:10.1038/s41586-020-2442-2 · Cited by 1,516
Feurer, M., & Hutter, F. (2019) · The Springer Series on Challenges in Machine Learning · doi:10.1007/978-3-030-05318-5_1 · Cited by 1,414
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Attia, P. M., Grover, A., Jin, N., Severson, K. A., Markov, T. M., Liao, Y.-H., Chen, M. H., Cheong, B., Perkins, N., Yang, Z., et al. (2020) · Nature · doi:10.1038/s41586-020-1994-5 · Cited by 1,180
Deep multimodal learning: a survey on recent advances and trends
Ramachandram, D., & Taylor, G. W. (2017) · IEEE Signal Processing Magazine · doi:10.1109/msp.2017.2738401 · Cited by 1,139
Bayesian reaction optimization as a tool for chemical synthesis
Shields, B. J., Stevens, J., Li, J., Parasram, M., Damani, F., Alvarado, J. I. M., Janey, J. M., Adams, R. P., & Doyle, A. G. (2021) · Nature · doi:10.1038/s41586-021-03213-y · Cited by 1,063
Self-citationMeta-Learning in Neural Networks: A Survey
Hospedales, T., Antoniou, A., Micaelli, P., & Storkey, A. (2020) · arXiv · doi:10.48550/arxiv.2004.05439 · Cited by 886
Meta-Learning in Neural Networks: A Survey
Hospedales, T. M., Antoniou, A., Micaelli, P., & Storkey, A. J. (2021) · IEEE Transactions on Pattern Analysis and Machine Intelligence · doi:10.1109/tpami.2021.3079209 · Cited by 886
Automated machine learning: Review of the state-of-the-art and opportunities for healthcare
Waring, J., Lindvall, C., & Umeton, R. (2020) · Artificial Intelligence in Medicine · doi:10.1016/j.artmed.2020.101822 · Cited by 834
Elsken, T., Metzen, J. H., & Hutter, F. (2019) · The Springer Series on Challenges in Machine Learning · doi:10.1007/978-3-030-05318-5_3 · Cited by 785
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Batra, R., Song, L., & Ramprasad, R. (2020) · Nature Reviews Materials · doi:10.1038/s41578-020-00255-y · Cited by 446
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Wang, D., Weisz, J. D., Muller, M., Ram, P., Geyer, W., Dugan, C., Tausczik, Y., Samulowitz, H., & Gray, A. (2019) · Proceedings of the ACM on Human-Computer Interaction · doi:10.1145/3359313 · Cited by 342
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Outeiral, C., Strahm, M., Shi, J., Morris, G. M., Benjamin, S. C., & Deane, C. M. (2021) · WIREs Computational Molecular Science · doi:10.1002/wcms.1481 · Cited by 232
Kim, M., Chen, C., Wang, P., Mulvey, J. J., Yang, Y., Wun, C., Antman-Passig, M., Luo, H.-B., Cho, S., Long-Roche, K., et al. (2022) · Nature Biomedical Engineering · doi:10.1038/s41551-022-00860-y · Cited by 214
Janet, J. P., Ramesh, S., Duan, C., & Kulik, H. J. (2020) · ACS Central Science · doi:10.1021/acscentsci.0c00026 · Cited by 200
SMAC3: A Versatile Bayesian Optimization Package for Hyperparameter Optimization
Lindauer, M., Eggensperger, K., Feurer, M., Biedenkapp, A., Deng, D., Benjamins, C., Ruhopf, T., Sass, R., & Hutter, F. (2021) · arXiv · doi:10.48550/arxiv.2109.09831 · Cited by 195
Machine-learned interatomic potentials by active learning: amorphous and liquid hafnium dioxide
Sivaraman, G., Krishnamoorthy, A. N., Baur, M., Holm, C., Stan, M., Csányi, G., Benmore, C., & Vázquez-Mayagoitia, Á. (2020) · npj Computational Materials · doi:10.1038/s41524-020-00367-7 · Cited by 194
Tackling climate change with machine learning
Rolnick, D., Donti, P. L., Kaack, L. H., Kochanski, K., Lacoste, A., Sankaran, K., Ross, A. S., Milojevic-Dupont, N., Jaques, N., Waldman-Brown, A., et al. (2023) · ACM Computing Surveys · doi:10.1145/3485128 · Cited by 336
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Xie, Y., Wang, Z., Gao, D., Chen, D., Yao, L., Kuang, W., Li, Y., Ding, B., & Zhou, J. (2023) · Proceedings of the VLDB Endowment · doi:10.14778/3579075.3579081 · Cited by 84
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Wilson, M., Stromswold, R., Wudarski, F., Hadfield, S., Tubman, N. M., & Rieffel, E. G. (2021) · Quantum Machine Intelligence · doi:10.1007/s42484-020-00022-w · Cited by 79
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Albarracin, M., Demekas, D., Ramstead, M. J. D., & Heins, C. (2022) · Entropy · doi:10.3390/e24040476 · Cited by 60
Wallert, J., Boberg, J., Kaldo, V., Mataix-Cols, D., Flygare, O., Crowley, J. J., Halvorsen, M., Ben Abdesslem, F., Boman, M., Andersson, E., et al. (2022) · Translational Psychiatry · doi:10.1038/s41398-022-02133-3 · Cited by 48
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Daxberger, E., & Hernández-Lobato, J. M. (2019) · arXiv · doi:10.48550/arxiv.1912.05651 · Cited by 45
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Metadata
- Authors
- Shahriari, B., Swersky, K., Wang, Z., Adams, R. P., & de Freitas, N.
- Venue
- Proceedings of the IEEE
- Published
- 2016-01
- Volume
- 104
- Issue
- 1
- Pages
- 148-175
- ISSN
- 0018-9219 (ISSN-L)
- 1558-2256
- OpenAlex
- W2192203593
- Cited by
- 6,049
- References
- 10
- FWCI
- 145.48
- Type
- journal article
- Language
- en
- Open access
- green
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