Citation: | Chao Han, Hao Wang, Jianbao Zhu, Qi Liu, Wenguang Zhu. Comparison of Multi-task Approaches on Molecular Property Prediction[J]. Chinese Journal of Chemical Physics . doi: 10.1063/1674-0068/cjcp2203055 |
[1] |
R. Ramakrishnan, M. Hartmann, E. Tapavicza, and O. A. Von Lilienfeld, J. Chem. Phys. 143, 084111 (2015). doi: 10.1063/1.4928757
|
[2] |
R. Ramakrishnan, P. O. Dral, M. Rupp, and O. A. Von Lilienfeld, Sci. Data 1, 140022 (2014). doi: 10.1038/sdata.2014.22
|
[3] |
L. Ruddigkeit, R. van Deursen, L. C. Blum, and J. L. Reymond, J. Chem. Inf. Model. 52, 2864 (2012). doi: 10.1021/ci300415d
|
[4] |
G. Chen, P. Chen, C. Y. Hsieh, C. K. Lee, B. Liao, R. Liao, W. Liu, J. Qiu, Q. Sun, J. Tang, R. Zemel, and S. Zhang, arXiv: 1906.09427 (2019).
|
[5] |
K. T. Butler, D. W. Davies, H. Cartwright, O. Isayev, and A. Walsh, Nature 559, 547 (2018). doi: 10.1038/s41586-018-0337-2
|
[6] |
J. Wei, X. Chu, X. Y. Sun, K. Xu, H. X. Deng, J. Chen, Z. Wei, and M. Lei, InfoMat 1, 338 (2019). doi: 10.1002/inf2.12028
|
[7] |
B. Sanchez-Lengeling and A. Aspuru-Guzik, Science 361, 360 (2018). doi: 10.1126/science.aat2663
|
[8] |
J. Wang, C. Y. Hsieh, M. Wang, X. Wang, Z. Wu, D. Jiang, B. Liao, X. Zhang, B. Yang, Q. He, D. Cao, X. Chen, and T. Hou, Nat. Mach. Intell. 3, 914 (2021). doi: 10.1038/s42256-021-00403-1
|
[9] |
Z. Wu, B. Ramsundar, E. N. Feinberg, J. Gomes, C. Geniesse, A. S. Pappu, K. Leswing, and V. Pande, Chem. Sci. 9, 513 (2018). doi: 10.1039/C7SC02664A
|
[10] |
J. Gilmer, S. S. Schoenholz, P. F. Riley, O. Vinyals, and G. E. Dahl, in Proceedings of the 34th International Conference on Machine Learning, 1263 (2017).
|
[11] |
K. T. Schütt, H. E. Sauceda, P. J. Kindermans, A. Tkatchenko, and K. R. Müller, J. Chem. Phys. 148, 241722 (2018). doi: 10.1063/1.5019779
|
[12] |
C. Lu, Q. Liu, C. Wang, Z. Huang, P. Lin, and L. He, in Proceedings of the AAAI Conference on Artificial Intelligence, Vol. 33, 1052 (2019).
|
[13] |
O. T. Unke and M. Meuwly, J. Chem. Theory Comput. 15, 3678 (2019). doi: 10.1021/acs.jctc.9b00181
|
[14] |
C. Chen, W. Ye, Y. Zuo, C. Zheng, and S. P. Ong, Chem. Mater. 31, 3564 (2019). doi: 10.1021/acs.chemmater.9b01294
|
[15] |
J. Klicpera, J. Groß, and S. Günnemann, in International Conference on Learning Representations, (2020).
|
[16] |
X. Wang, S. Ye, W. Hu, E. Sharman, R. Liu, Y. Liu, Y. Luo, and J. Jiang, J. Am. Chem. Soc. 142, 7737 (2020). doi: 10.1021/jacs.0c01825
|
[17] |
Z. Qiao, M. Welborn, A. Anandkumar, F. R. Manby, and T. F. Miller III, J. Chem. Phys. 153, 124111 (2020). doi: 10.1063/5.0021955
|
[18] |
Z. Zhang, J. Guan, and S. Zhou, Bioinformatics 37, 2981 (2021). doi: 10.1093/bioinformatics/btab195
|
[19] |
Z. Zhang, Q. Liu, H. Wang, C. Lu, and C. Lee, arXiv: 2112.00911 (2021).
|
[20] |
J. Behler, Chem. Rev. 121, 10037 (2021). doi: 10.1021/acs.chemrev.0c00868
|
[21] |
Y. Zhang, C. Hu, and B. Jiang, J. Phys. Chem. Lett. 10, 4962 (2019). doi: 10.1021/acs.jpclett.9b02037
|
[22] |
H. Wang, L. Zhang, J. Han, and W. E, Comput. Phys. Commun. 228, 178 (2018). doi: 10.1016/j.cpc.2018.03.016
|
[23] |
B. Jiang, J. Li, and H. Guo, J. Phys. Chem. Lett. 11, 5120 (2020). doi: 10.1021/acs.jpclett.0c00989
|
[24] |
I. Misra, A. Shrivastava, A. Gupta, and M. Hebert, in Proceedings of the IEEE Conference on Computer Vision and Pattern Recognition, 3994 (2016).
|
[25] |
V. Sanh, T. Wolf, and S. Ruder, in Proceedings of the AAAI Conference on Artificial Intelligence, Vol. 33, 6949 (2019).
|
[26] |
S. Sosnin, M. Vashurina, M. Withnall, P. Karpov, M. Fedorov, and I. V. Tetko, Mol. Inf. 38, 1800108 (2019). doi: 10.1002/minf.201800108
|
[27] |
M. Crawshaw, arXiv: 2009.09796 (2020).
|
[28] |
Z. Tan, Y. Li, W. Shi, and S. Yang, J. Chem. Inf. Model. 61, 3824 (2021). doi: 10.1021/acs.jcim.1c00646
|
[29] |
Z. Liu, L. Lin, Q. Jia, Z. Cheng, Y. Jiang, Y. Guo, and J. Ma, J. Chem. Inf. Model. 61, 1066 (2021). doi: 10.1021/acs.jcim.0c01224
|
[30] |
Y. Liu, L. Wang, M. Liu, X. Zhang, B. Oztekin, and S. Ji, arXiv: 2102.05013 (2021).
|
[31] |
S. Ruder, arXiv: 1706.05098 (2017).
|
[32] |
M. Liu, Y. Luo, L. Wang, Y. Xie, H. Yuan, S. Gui, H. Yu, Z. Xu, J. Zhang, Y. Liu, K. Yan, H. Liu, C. Fu, B. M. Oztekin, X. Zhang, and S. Ji, J. Mach. Learn. Res. 22, 1 (2021).
|
[33] |
D. Eigen and R. Fergus, in Proceedings of the IEEE International Conference on Computer Vision, 2650 (2015).
|
[34] |
A. Kendall, Y. Gal, and R. Cipolla, in Proceedings of the IEEE Conference on Computer Vision and Pattern Recognition, 7482 (2018).
|
[35] |
L. Liebel and M. Körner, arXiv: 1805.06334 (2018).
|
[36] |
S. Liu, E. Johns, and A. J. Davison, in Proceedings of the IEEE/CVF Conference on Computer Vision and Pattern Recognition, 1871 (2019).
|
[37] |
S. Jean, O. Firat, and M. Johnson, arXiv: 1909.06434 (2019).
|
[38] |
T. Gong, T. Lee, C. Stephenson, V. Renduchintala, S. Padhy, A. Ndirango, G. Keskin, and O. H. Elibol, IEEE Access 7, 141627 (2019). doi: 10.1109/ACCESS.2019.2943604
|
[39] |
Z. Chen, V. Badrinarayanan, C. Y. Lee, and A. Rabinovich, in International Conference on Machine Learning, 794 (2018).
|
[40] |
K. Schutt, P. Kessel, M. Gastegger, K. Nicoli, A. Tkatchenko, and K. R. Muller, J. Chem. Theory Comput. 15, 448 (2019). doi: 10.1021/acs.jctc.8b00908
|
[41] |
H. B. Lee, E. Yang, and S. J. Hwang, in International Conference on Machine Learning, 2956 (2018).
|
[42] |
Y. Gao, J. Ma, M. Zhao, W. Liu, and A. L. Yuille, in Proceedings of the IEEE/CVF Conference on Computer Vision and Pattern Recognition, 3205 (2019).
|
[43] |
D. Xu, W. Ouyang, X. Wang, and N. Sebe, in Proceedings of the IEEE Conference on Computer Vision and Pattern Recognition, 675 (2018).
|