DeepGraphLearning / CGCF-ConfGenLinks
Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
☆22Updated 4 years ago
Alternatives and similar repositories for CGCF-ConfGen
Users that are interested in CGCF-ConfGen are comparing it to the libraries listed below
Sorting:
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 4 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- Generative model for molecular distance geometry☆38Updated 2 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆49Updated 3 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆109Updated 2 years ago
- ☆75Updated 3 years ago
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆36Updated 3 years ago
- generative model for drug discovery☆64Updated this week
- coming soon☆28Updated 2 years ago
- ☆93Updated 2 years ago
- ☆60Updated 3 years ago
- Molecular Out-Of-Distribution☆39Updated 6 months ago
- ☆30Updated 2 years ago
- ☆68Updated 3 years ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆55Updated 3 years ago
- ☆78Updated last year
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆31Updated 2 years ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆63Updated 3 years ago
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Updated 2 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆32Updated 4 years ago
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆35Updated 3 years ago
- ☆33Updated last year
- ☆28Updated 2 years ago
- Intrinsic-Extrinsic Convolution and Pooling for Learning on 3D Protein Structures☆48Updated 3 years ago
- ☆24Updated last year
- A novel hybrid method for generating molecules with desired property scores.☆42Updated 4 years ago
- Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms☆29Updated last year
- ☆39Updated 4 years ago
- Pretrained SMILES transformation model for finetuning for diverse molecular tasks.☆50Updated 3 years ago
- Integrated physics-based and ligand-based modeling.☆64Updated this week