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:
- GraphNVP: An Invertible Flow Model for Generating Molecular Graphs☆97Updated 3 years ago
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆213Updated 2 years ago
- MoFlow: an invertible flow model for generating molecular graphs☆146Updated 2 years ago
- ☆59Updated 6 years ago
- G-SchNet - a generative model for 3d molecular structures☆144Updated 2 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆133Updated 2 years ago
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆169Updated 4 years ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆156Updated 6 years ago
- ☆68Updated 3 years ago
- Graph Neural Networks for Quantum Chemistry☆126Updated 7 years ago
- Learning Multimodal Graph-to-Graph Translation for Molecular Optimization (ICLR 2019)☆148Updated 6 years ago
- Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules☆46Updated 4 years ago
- ☆170Updated 3 years ago
- Literature of deep learning for graphs in Chemistry and Biology☆201Updated 4 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆101Updated 4 years ago
- Pytroch implementation of MolGAN: An implicit generative model for small molecular graphs (https://arxiv.org/abs/1805.11973)☆175Updated 6 years ago
- Heterogeneous Molecular Graph Neural Network☆28Updated 5 years ago
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆339Updated 2 years ago
- Sample code for Constrained Graph Variational Autoencoders☆236Updated 2 years ago
- Template-free prediction of organic reaction outcomes☆159Updated 5 years ago
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆138Updated 6 years ago
- Chemical Property Prediction with Graph Convolutional Networks☆60Updated 5 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆159Updated 3 years ago
- Codebase for Cormorant Neural Networks☆60Updated 3 years ago
- A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".☆81Updated 2 years ago
- ☆85Updated 7 years ago
- Open source implementation of "Neural Message Passing for Quantum Chemistry"☆235Updated 8 years ago
- Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation☆54Updated 6 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆107Updated 3 years ago
- Source code for "Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures"☆73Updated last year