blackmints / 3DGCN
Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation
☆55Updated 5 years ago
Alternatives and similar repositories for 3DGCN:
Users that are interested in 3DGCN are comparing it to the libraries listed below
- Graph neural network (GNN) for molecular property prediction (3D structure)☆94Updated 4 years ago
- ☆52Updated 3 years ago
- ☆68Updated 2 years ago
- Official implementation of 'Structure-aware Interactive Graph Neural Networks for the Prediction of Protein-Ligand Binding Affinity' (KDD…☆36Updated 3 years ago
- ☆59Updated 6 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆101Updated 2 years ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆66Updated 2 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 5 years ago
- An implementation of the Latent Gan as discribed in the publication [cite]☆59Updated 3 years ago
- ☆66Updated 4 years ago
- ☆57Updated 3 years ago
- This is the repository containing the source code for my Master's thesis research, about predicting drug-target interaction using deep le…☆42Updated 5 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 years ago
- AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules☆35Updated 2 years ago
- ☆25Updated 4 years ago
- ☆49Updated 7 years ago
- Predicting Organic Reactivity with LocalTransform☆40Updated 6 months ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- Efficient Learning of Message Passing Neural Networks for Molecular Property Production☆18Updated 4 years ago
- ☆63Updated 3 years ago
- InterpretableDTIP☆19Updated 6 years ago
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆51Updated last year
- Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"☆46Updated 2 years ago
- Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules☆44Updated 3 years ago
- Junctional Tree Variational Auto-encoder☆20Updated 4 years ago
- Interpreting graph convolutional filters of target prediction network☆48Updated 5 years ago
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆31Updated 3 years ago
- MCMG_V1☆69Updated 2 years ago