anny0316 / Drug3D-NetLinks
A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry
☆32Updated 4 years ago
Alternatives and similar repositories for Drug3D-Net
Users that are interested in Drug3D-Net are comparing it to the libraries listed below
Sorting:
- ☆31Updated 3 years ago
- ☆15Updated 3 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Updated 4 years ago
- Molecule Optimization via Fragment-based Generative Models☆43Updated 2 years ago
- The implementation of Modof for Molecule Optimization☆32Updated 2 years ago
- Official implementation of 'Structure-aware Interactive Graph Neural Networks for the Prediction of Protein-Ligand Binding Affinity' (KDD…☆39Updated 4 years ago
- Code for "An adaptive graph learning method for automated molecular interactions and properties predictions".☆40Updated 3 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆51Updated 3 years ago
- ☆24Updated 2 years ago
- ☆18Updated 2 years ago
- ☆96Updated 7 months ago
- MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')☆29Updated 2 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 4 years ago
- ☆16Updated 4 years ago
- Effective drug-target interaction prediction with mutual interaction neural network☆33Updated 3 years ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆32Updated last year
- ☆16Updated 2 years ago
- ☆26Updated 2 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆68Updated 2 years ago
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆20Updated last year
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 4 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆32Updated 4 years ago
- ☆17Updated 3 years ago
- ☆20Updated last year
- ☆63Updated 3 years ago
- ☆57Updated last year
- ☆26Updated last year
- ☆25Updated 5 years ago
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆35Updated 3 years ago