Published October 5, 2023
| Version v1.0.0
Dataset
Open
HITS Inc.'s models and data for Dacon challenge, Jump AI 2023
Description
Here deposits model and data files developed during HITS Inc.'s participation in the Dacon challenge, Jump AI 2023:
https://dacon.io/competitions/official/236127/overview/description
Note that the files here alone are less useful unless appropriate codes are employed.
File description:
- pred_model_AutoGluon.tar.xz: AutoGluon model parameters for prediction.
- valid_model_AutoGluon.tar.xz: AutoGluon model parameters for validation.
- ckpts_original.tar.xz: fine-tuned MolCLR model parameters.
- qc_out.tar.xz: molecular electronic structure files (.wfn).
- sdf_optimized.tar.xz: molecular structure files (.sdf).
- atomwfn.tar.xz: atomic electronic structure files (.wfn).
Files
Files
(12.2 GB)
| Name | Size | |
|---|---|---|
|
md5:28d6890e1b5eaa8d748b0f8f907954fe
|
9.4 kB | Download |
|
md5:9056172d85989a22b2d898e9c83ae62e
|
158.3 MB | Download |
|
md5:9b6e4eada8dd407beb67d2f44c711e5b
|
857.6 MB | Download |
|
md5:c512fd39c7ebb8a559643d5d4b0164e0
|
9.5 GB | Download |
|
md5:f63e35531c71e7cf012321997727b665
|
1.8 MB | Download |
|
md5:20caac1a3e4bd8589fd9c67f0e7994b1
|
1.7 GB | Download |
Additional details
References
- Erickson, Nick, et al. "AutoGluon-Tabular: Robust and Accurate AutoML for Structured Data." arXiv preprint arXiv:2003.06505 (2020).
- Wang, Y., Wang, J., Cao, Z. et al. Molecular contrastive learning of representations via graph neural networks. Nat Mach Intell 4, 279–287 (2022).
- Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.