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[1] Yovani Marrero-Ponce,et al. QuBiLS-MAS, open source multi-platform software for atom- and bond-based topological (2D) and chiral (2.5D) algebraic molecular descriptors computations , 2017, Journal of Cheminformatics.
[2] Krystian Mikolajczyk,et al. Learning local feature descriptors with triplets and shallow convolutional neural networks , 2016, BMVC.
[3] Michael J. Keiser,et al. Attention-Based Learning on Molecular Ensembles , 2020, ArXiv.
[4] Nikos Komodakis,et al. Dynamic Edge-Conditioned Filters in Convolutional Neural Networks on Graphs , 2017, 2017 IEEE Conference on Computer Vision and Pattern Recognition (CVPR).
[5] O. A. von Lilienfeld,et al. Machine learning of free energies in chemical compound space using ensemble representations: Reaching experimental uncertainty for solvation. , 2020, The Journal of chemical physics.
[6] Marwin H. S. Segler,et al. GuacaMol: Benchmarking Models for De Novo Molecular Design , 2018, J. Chem. Inf. Model..
[7] Takuya Akiba,et al. Optuna: A Next-generation Hyperparameter Optimization Framework , 2019, KDD.
[8] Regina Barzilay,et al. Analyzing Learned Molecular Representations for Property Prediction , 2019, J. Chem. Inf. Model..
[9] Arthur J. Olson,et al. AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading , 2009, J. Comput. Chem..
[10] Evan Bolton,et al. PubChem3D: a new resource for scientists , 2011, J. Cheminformatics.
[11] José Miguel Hernández-Lobato,et al. A Generative Model for Molecular Distance Geometry , 2020, ICML.
[12] Li Li,et al. Tensor Field Networks: Rotation- and Translation-Equivariant Neural Networks for 3D Point Clouds , 2018, ArXiv.
[13] Y. Bengio,et al. Learning Neural Generative Dynamics for Molecular Conformation Generation , 2021, ICLR.
[14] Alexander G. Schwing,et al. Chirality Nets for Human Pose Regression , 2019, NeurIPS.