idrugLab / FP-GNN
☆59Updated last year
Alternatives and similar repositories for FP-GNN:
Users that are interested in FP-GNN are comparing it to the libraries listed below
- K-BERT for molecular property prediction.☆29Updated 2 years ago
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- 小白入门DTA方向，GraphDTA作为经典的DTA模型，对于python基础不好，深度学习代码实操不强者，本github将代码细致的进行注释阐述，旨在记录学习过程，帮助更多入门者尽快入门！☆18Updated last year
- MGA☆42Updated 4 years ago
- 3D_Molecular_Generation☆84Updated 2 months ago
- ☆46Updated 5 months ago
- ☆54Updated last year
- Sequence-to-drug concept adds a perspective on drug design. It can serve as an alternative method to SBDD, particularly for proteins that…☆59Updated last year
- ☆32Updated 8 months ago
- ☆15Updated 8 months ago
- ☆102Updated 6 months ago
- structure-based explanation methods☆22Updated 9 months ago
- Retrosynthetic prediction with Atom Environments☆36Updated last year
- Multi_CycGT: A DL-Based Multimodal Model for Membrane Permeability Prediction of Cyclic Peptides☆12Updated last month
- ☆32Updated 9 months ago
- ☆29Updated last year
- Geometry Deep Learning for Drug Discovery and Life Science☆65Updated 9 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆39Updated last year
- Code for "FG-BERT: A Self-Supervised Molecular Representation Learning Method Based on Functional Groups"☆26Updated last year
- ☆22Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆176Updated last week
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆19Updated last year
- A ligand-and-structure dual-driven deep reinforcement learning method for target-specific molecular generation☆35Updated last year
- ☆45Updated last year
- All the handy little scripts for cheminformatics related projects☆33Updated 2 years ago
- Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"☆46Updated 2 years ago
- Official implementation for AAAI 2022 paper: "GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction".☆19Updated 2 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆44Updated last year
- ☆10Updated last year
- ☆53Updated last year