tencent-alchemy / AlchemyLinks
☆114Updated last year
Alternatives and similar repositories for Alchemy
Users that are interested in Alchemy are comparing it to the libraries listed below
Sorting:
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆129Updated 2 years ago
- G-SchNet - a generative model for 3d molecular structures☆141Updated 2 years ago
- GraphNVP: An Invertible Flow Model for Generating Molecular Graphs☆95Updated 3 years ago
- MoFlow: an invertible flow model for generating molecular graphs☆140Updated 2 years ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆153Updated 6 years ago
- ☆59Updated 6 years ago
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆169Updated 3 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆99Updated 4 years ago
- ☆67Updated 3 years ago
- Pytroch implementation of MolGAN: An implicit generative model for small molecular graphs (https://arxiv.org/abs/1805.11973)☆171Updated 6 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆157Updated 2 years ago
- Graph Neural Networks for Quantum Chemistry☆126Updated 7 years ago
- Template-free prediction of organic reaction outcomes☆154Updated 5 years ago
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆203Updated 2 years ago
- Learning Multimodal Graph-to-Graph Translation for Molecular Optimization (ICLR 2019)☆149Updated 6 years ago
- Literature of deep learning for graphs in Chemistry and Biology☆201Updated 4 years ago
- Chemical Property Prediction with Graph Convolutional Networks☆60Updated 5 years ago
- Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules☆46Updated 4 years ago
- ☆169Updated 3 years ago
- Crystal Graph Neural Networks☆109Updated last year
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆79Updated 2 years ago
- ☆49Updated 7 years ago
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆137Updated 6 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆76Updated 6 years ago
- ☆76Updated last year
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 4 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆103Updated 3 years ago
- ☆64Updated 4 years ago
- ☆84Updated 7 years ago
- Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation☆54Updated 6 years ago