References
- C. Xu, D. Xie, and D. Zhang, Chin. J. Chem. Phys. 19, 96 (2006). doi:10.1360/cjcp2006.19(2).96.3.
- M. Qiu, Z. Ren, L. Che, D. Dai, S. A. Harich, X. Wang, X. Yang, C. Xu, D. Xie, M. Gustafsson, R. T. Skodje, Z. Sun, and D. H. Zhang, Science 311, 1440 (2006). http://science.sciencemag.org/content/311/5766/1440.full.pdf.
- J. Ischtwan and M. A. Collins, J. Chem. Phys. 100, 8080 (1994). doi:10.1063/1.466801.
- K. C. Thompson, M. J. T. Jordan, and M. A. Collins, J. Chem. Phys. 108, 564 (1998). doi:10.1063/1.475419.
- R. P. A. Bettens and M. A. Collins, J. Chem. Phys. 111, 816 (1999). doi:10.1063/1.479368.
- M. A. Collins and D. H. Zhang, J. Chem. Phys. 111, 9924 (1999). doi:10.1063/1.480344.
- A. I. Boothroyd, W. J. Keogh, P. G. Martin, and M. R. Peterson, J. Chem. Phys. 104, 7139 (1996). doi:10.1063/1.471430.
- B. J. Braams and J. M. Bowman, Int. Rev. Phys. Chem. 28, 577 (2009). doi:10.1080/01442350903234923.
- J. M. Bowman, G. Czako, and B. Fu, Phys. Chem. Chem. Phys. 13, 8094 (2011).
- J. Chen, X. Xu, X. Xu, and D. H. Zhang, J. Chem. Phys. 138, 154301 (2013). doi:10.1063/1.4801658.
- T. B. Blank, S. D. Brown, A. W. Calhoun, and D. J. Doren, J. Chem. Phys. 103, 4129 (1995). doi:10.1063/1.469597.
- D. F. R. Brown, M. N. Gibbs, and D. C. Clary, J. Chem. Phys. 105, 7597 (1996). doi:10.1063/1.472596.
- C. M. Handley and P. L. A. Popelier, J. Phys. Chem. A 114, 3371 (2010). pMID: 20131763. doi:10.1021/jp9105585.
- J. Behler, Phys. Chem. Chem. Phys. 13, 17930 (2011).
- S. Manzhos, X. Wang, R. Dawes, and T. Carrington, J. Phys. Chem. A 110, 5295 (2006). pMID: 16623455. doi:10.1021/jp055253z.
- S. Manzhos and K. Yamashita, Surf. Sci. 604, 555 (2010).
- S. Manzhos, R. Dawes, and T. Carrington, Int. J. Quantum Chem. 115, 1012 (2015).
- T. Liu, Z. Zhang, B. Fu, X. Yang, and D. H. Zhang, Chem. Sci. 7, 1840 (2016).
- X. Shen, J. Chen, Z. Zhang, K. Shao, and D. H. Zhang, J. Chem. Phys. 143, 144701 (2015). doi:10.1063/1.4932226.
- Z. Zhang, , T. Liu, B. Fu, X. Yang, and D. H. Zhang, @noop Nat. Commun. 7, 11953 (2016).
- B. Jiang and H. Guo, J. Chem. Phys. 139, 054112 (2013). doi:10.1063/1.4817187.
- B. Jiang, J. Li, and H. Guo, Int. Rev. Phys. Chem. 35, 479 (2016). doi:10.1080/0144235X.2016.1200347.
- R. Dawes, A. Passalacqua, A. F. Wagner, T. D. Sewell, M. Minkoff, and D. L. Thompson, J. Chem. Phys. 130, 144107 (2009). doi:10.1063/1.3111261.
- L. M. Raff, M. Malshe, M. Hagan, D. I. Doughan, M. G. Rockley, and R. Komanduri, J. Chem. Phys. 122, 084104 (2005). doi:10.1063/1.1850458.
- N. Artrith and J. Behler, Phys. Rev. B 85, 045439 (2012).
- D. Cohn, in Encyclopedia of Machine Learning, edited by C. Sammut and G. I. Webb (Springer US, Boston, MA, 2010), pp. 10–14.
- C. E. Rasmussen and C. K. Williams, Gaussian Processes for Machine Learning (MIT Press, Cambridge, 2006), Vol. 1.
- T. Hollebeek, T.-S. Ho, and H. Rabitz, Ann. Rev. Phys. Chem. 50, 537 (1999). pMID: 15012421. doi:10.1146/annurev.physchem.50.1.537.
- O. T. Unke and M. Meuwly, J. Chem. Inf. Model. 57, 1923 (2017). pMID: 28666387. doi:10.1021/acs.jcim.7b00090.
- J. Cui and R. V. Krems, J. Phys. B: Atom. Mol. Opt. Phys. 49, 224001 (2016). http://stacks.iop.org/0953-4075/49/i=22/a=224001
- B. Kolb, P. Marshall, B. Zhao, B. Jiang, and H. Guo, J. Phys. Chem. A 121, 2552 (2017). pMID: 28287725. doi:10.1021/acs.jpca.7b01182.
- J. Cui and R. V. Krems, Phys. Rev. Lett. 115, 073202 (2015).
- A. Banerjee, D. B. Dunson, and S. T. Tokdar, Biometrika 100, 75 (2013).
- S. Seo, M. Wallat, T. Graepel, and K. Obermayer, in Proceedings of the IEEE-INNS-ENNS International Joint Conference on Neural Networks. IJCNN 2000. Neural Computing: New Challenges and Perspectives for the New Millennium (IEEE, Como, Italy, 2000), Vol. 3, pp. 241–246.
- Z. Yi, R. Calandra, F. Veiga, H. van Hoof, T. Hermans, Y. Zhang, and J. Peters, in 2016 IEEE/RSJ International Conference on Intelligent Robots and Systems (IROS), (IEEE, Daejeon, South Korea, 2016), pp. 4925–4930.
- R. H. Byrd, P. Lu, J. Nocedal, and C. Zhu, SIAM J. Sci. Comput. 16, 1190 (1995). doi:10.1137/0916069.
- M. Stein, Technometrics 29, 143 (1987). doi:10.1080/00401706.1987.10488205.
- B. Kolb, X. Luo, X. Zhou, B. Jiang, and H. Guo, J. Phys. Chem. Lett. 8, 666 (2017). pMID: 28102689. doi:10.1021/acs.jpclett.6b02994.
- A. Krause, H. B. McMahan, C. Guestrin, and A. Gupta, @noop J. Mach. Learn. Res. 9, 2761 (2008).
- X. Xu, J. Chen, and D. H. Zhang, Chin. J. Chem. Phys. 27, 373 (2014). doi:10.1063/1674-0068/27/04/373-379.
- J. Li, B. Jiang, and H. Guo, J. Chem. Phys. 139, 204103 (2013). doi:10.1063/1.4832697.
- D. H. Zhang and H. Guo, Ann. Rev. Phys. Chem. 67, 135 (2016). pMID: 26980305. doi:10.1146/annurev-physchem-040215-112016.