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
- 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
- Interpreting graph convolutional filters of target prediction network☆48Updated 5 years ago
- ☆66Updated 4 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆95Updated 4 years ago
- ☆68Updated 2 years ago
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆31Updated 3 years ago
- ☆58Updated 6 years ago
- DeepGS: Deep Representation Learning of Graphs and Sequences for Drug-Target Binding Affinity Prediction (ECAI 2020)☆26Updated 4 years ago
- InterpretableDTIP☆19Updated 6 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆101Updated 2 years ago
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆64Updated 3 years ago
- Official implementation of 'Structure-aware Interactive Graph Neural Networks for the Prediction of Protein-Ligand Binding Affinity' (KDD…☆37Updated 3 years ago
- Junctional Tree Variational Auto-encoder☆20Updated 5 years ago
- Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules☆44Updated 3 years ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆66Updated 2 years ago
- Code and data for QMO https://arxiv.org/abs/2011.01921☆35Updated 3 years ago
- ☆53Updated 3 years ago
- ☆63Updated 3 years ago
- CASTER: Predicting Drug Interactions with Chemical Substructure Representation (AAAI 2020)☆26Updated 4 years ago
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆51Updated last year
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Updated 3 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 years ago
- ☆49Updated 7 years ago
- a novel DTA predition method using graph neural network☆74Updated last year
- ☆165Updated 2 years ago
- An implementation of the Latent Gan as discribed in the publication [cite]☆60Updated 3 years ago
- Deep Generative Models for Drug Combination (Graph Set) Generation given Hierarchical Disease Network Embedding☆30Updated last year
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 6 years ago
- ☆62Updated 5 years ago