idrugLab / FP-GNN
☆66Updated 2 years ago
Alternatives and similar repositories for FP-GNN:
Users that are interested in FP-GNN are comparing it to the libraries listed below
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- 3D_Molecular_Generation☆87Updated 5 months ago
- K-BERT for molecular property prediction.☆29Updated 2 years ago
- Sequence-to-drug concept adds a perspective on drug design. It can serve as an alternative method to SBDD, particularly for proteins that…☆66Updated last year
- ☆31Updated last year
- ☆112Updated 9 months ago
- ☆21Updated 11 months ago
- ☆58Updated last year
- Geometry Deep Learning for Drug Discovery and Life Science☆67Updated last year
- MGA☆42Updated 4 years ago
- ☆24Updated 2 years ago
- 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！☆22Updated 2 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆181Updated 2 months ago
- Code for "FG-BERT: A Self-Supervised Molecular Representation Learning Method Based on Functional Groups"☆28Updated last year
- Official implementation for AAAI 2022 paper: "GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction".☆22Updated 2 years ago
- ☆50Updated 8 months ago
- Multi_CycGT: A DL-Based Multimodal Model for Membrane Permeability Prediction of Cyclic Peptides☆13Updated 4 months ago
- structure-based explanation methods☆25Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆50Updated last month
- ☆10Updated 3 years ago
- ☆100Updated 2 years ago
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆103Updated 10 months ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆44Updated last year
- my own studied materials and scripts☆49Updated 3 weeks ago
- ☆10Updated last year
- ☆55Updated last year
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆62Updated 5 months ago
- Papers about Structure-based Drug Design (SBDD)☆111Updated 5 months ago
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆19Updated 2 years ago