bigdata-ustc / QM9nano4USTCLinks
中科大数据科学导论课程实验-QM9数据集
☆30Updated 5 years ago
Alternatives and similar repositories for QM9nano4USTC
Users that are interested in QM9nano4USTC are comparing it to the libraries listed below
Sorting:
- Graph Neural Networks for Quantum Chemistry☆126Updated 7 years ago
- ☆114Updated last year
- ☆76Updated last year
- MoFlow: an invertible flow model for generating molecular graphs☆140Updated 2 years ago
- ☆188Updated 2 years ago
- Active learning☆28Updated 4 years ago
- Heterogeneous Molecular Graph Neural Network☆28Updated 4 years ago
- Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"☆122Updated last year
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆169Updated 3 years ago
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆129Updated 10 months ago
- Code and Data for the paper: Molecular Contrastive Learning with Chemical Element Knowledge Graph [AAAI 2022]☆91Updated last year
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆203Updated 2 years ago
- ☆96Updated last month
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆194Updated 2 years ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆290Updated last year
- Codes for "Property-Aware Relation Networks for Few-shot Molecular Property Prediction (NeurIPS 2021)".☆49Updated 3 years ago
- Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation☆54Updated 6 years ago
- ☆56Updated 3 years ago
- ☆47Updated last year
- Pytroch implementation of MolGAN: An implicit generative model for small molecular graphs (https://arxiv.org/abs/1805.11973)☆171Updated 6 years ago
- ☆169Updated 3 years ago
- ☆64Updated 4 years ago
- semi-supervised learning for molecular property prediction☆51Updated 3 years ago
- codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)☆114Updated 10 months ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆157Updated 2 years ago
- Junctional Tree Variational Auto-encoder☆24Updated 5 years ago
- Scalable graph neural networks for materials property prediction☆62Updated last year
- Official PyTorch implementation of "Molecular Representation Learning via Heterogeneous Motif Graph Neural Networks"☆37Updated 2 years ago
- Chemical-Reaction-Aware Molecule Representation Learning☆79Updated 3 years ago
- Official implementation of 'Structure-aware Interactive Graph Neural Networks for the Prediction of Protein-Ligand Binding Affinity' (KDD…☆38Updated 3 years ago