futianfan / CORE
CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)
☆16Updated last year
Alternatives and similar repositories for CORE:
Users that are interested in CORE are comparing it to the libraries listed below
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- ☆37Updated 4 years ago
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆28Updated 3 years ago
- Implementation of MolSearch paper☆22Updated last year
- ☆70Updated 2 years ago
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆32Updated 2 years ago
- Code and data for QMO https://arxiv.org/abs/2011.01921☆35Updated 3 years ago
- DeepGS: Deep Representation Learning of Graphs and Sequences for Drug-Target Binding Affinity Prediction (ECAI 2020)☆26Updated 4 years ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆62Updated 2 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆20Updated last year
- Implementation of GEFA: Early Fusion Approach in Drug-Target Affinity Prediction☆20Updated 4 years ago
- ☆31Updated 6 years ago
- ☆38Updated 4 years ago
- code for Zagidullin et al 2021 "Comparative analysis of molecular fingerprints in prediction of drug combination effects"☆16Updated 2 years ago
- Learning protein representation for rigid-body docking☆22Updated 5 years ago
- Interpreting graph convolutional filters of target prediction network☆48Updated 6 years ago
- ☆17Updated last year
- coming soon☆28Updated last year
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 3 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 3 years ago
- ☆16Updated 4 years ago
- ☆30Updated 2 years ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆30Updated last week
- Large-scale comparison of machine learning methods for drug target prediction on ChEMBL☆35Updated 4 years ago
- ☆62Updated 5 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- Generative model for molecular distance geometry☆38Updated 2 years ago
- Model to predict kinase-ligand pKi values.☆12Updated last year
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆21Updated 3 weeks ago
- ☆28Updated 2 years ago