机器学习模型保存mysql_计算化学领域有哪些著名的数据库，可用于机器学习的模型训练？...

^Virtual Exploration of the Chemical Universe up to 11 Atoms of C, N, O, F:  Assembly of 26.4 Million Structures (110.9 Million Stereoisomers) and Analysis for New Ring Systems, Stereochemistry, Physicochemical Properties, Compound Classes, and Drug Discovery https://doi.org/10.1021/ci600423u

^970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13 https://doi.org/10.1021/ja902302h

^Enumeration of 166 billion organic small molecules in the chemical universe database GDB-17 https://doi.org/10.1021/ci300415d

^Fast, efficient fragment-based coordinate generation for Open Babel https://doi.org/10.1186/s13321-019-0372-5

^Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning https://doi.org/10.1103/PhysRevLett.108.058301

^Quantum chemistry structures and properties of 134 kilo molecules https://doi.org/10.1038/sdata.2014.22

^Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning https://doi.org/10.1103/PhysRevLett.108.058301

^Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies https://doi.org/10.1021/ct400195d

^Atomic Energies from a Convolutional Neural Network https://doi.org/10.1021/acs.jctc.8b00149

^A reactive, scalable, and transferable model for molecular energies from a neural network approach based on local information https://doi.org/10.1063/1.5017898

^SchNet: A continuous-filter convolutional neural network for modeling quantum interactions https://papers.nips.cc/paper/2017/hash/303ed4c69846ab36c2904d3ba8573050-Abstract.html

^Machine learning of accurate energy-conserving molecular force fields https://doi.org/10.1126/sciadv.1603015

^End-to-end Symmetry Preserving Inter-atomic Potential Energy Model for Finite and Extended Systems https://proceedings.neurips.cc/paper/2018/hash/e2ad76f2326fbc6b56a45a56c59fafdb-Abstract.html

^ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic molecules https://doi.org/10.1038/sdata.2017.193

^Less is more: Sampling chemical space with active learning https://doi.org/10.1063/1.5023802

^Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning https://doi.org/10.1038/s41467-019-10827-4

^The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules https://doi.org/10.1038/s41597-020-0473-z

^Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics https://doi.org/10.1103/PhysRevLett.120.143001

^Active learning of uniformly accurate interatomic potentials for materials simulation https://doi.org/10.1103/PhysRevMaterials.3.023804

^DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models https://doi.org/10.1016/j.cpc.2020.107206

^Accurate Deep Potential model for the Al-Cu-Mg alloy in the full concentration space https://arxiv.org/abs/2008.11795

^Deep-learning interatomic potential for irradiation damage simulations in MoS2 with ab initial accuracy https://arxiv.org/abs/2010.09547

^Signatures of a liquid–liquid transition in an ab initio deep neural network model for water https://doi.org/10.1073/pnas.2015440117

^Complex reaction processes in combustion unraveled by neural network-based molecular dynamics simulation https://doi.org/10.1038/s41467-020-19497-z

^Explore the Chemical Space of Linear Alkanes Pyrolysis via Deep Potential Generator https://doi.org/10.26434/chemrxiv.12935261

^Using metadynamics to build neural network potentials for reactive events: the case of urea decomposition in water https://arxiv.org/abs/2011.11455

^Theoretical study of Na+ transport in the solid-state electrolyte Na3OBr based on deep potential molecular dynamics https://doi.org/10.1039/D0QI00921K