HongxinXiang / ImageMolLinks
ImageMol is a molecular image-based pre-training deep learning framework for computational drug discovery.
☆54Updated 8 months ago
Alternatives and similar repositories for ImageMol
Users that are interested in ImageMol are comparing it to the libraries listed below
Sorting:
- RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative …☆78Updated last year
- Geometry Deep Learning for Drug Discovery and Life Science☆71Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆69Updated last year
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆114Updated last year
- ☆45Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆61Updated 3 months ago
- MGA☆44Updated 4 years ago
- A novel graph neural network strategy with the Vina distance optimization terms to predict protein-ligand binding affinity☆32Updated last year
- ☆64Updated 4 months ago
- This repository contains the code for the work on protein-ligand interaction with GNNs and XAI☆36Updated last year
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- a multi-property optimization method.☆32Updated 10 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆70Updated 7 months ago
- ☆51Updated 4 years ago
- 3D_Molecular_Generation☆100Updated 11 months ago
- [Nat. Comm. 2024] Multimodal learning for chemical domain, with SMILES and properties.☆39Updated 9 months ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆64Updated last year
- Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learning☆44Updated last year
- ☆62Updated 3 years ago
- ☆48Updated 2 years ago
- ☆26Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆73Updated last year
- GPT (Generative Pre-trained Transformer) for de novo molecular design by enforcing specified targets☆20Updated 2 months ago
- ☆40Updated 7 months ago
- ☆34Updated last year
- Docking_py is a python library allowing a simplified use of the Smina, vina, qvina2 and qvinaw docking software. Docking_py can be easily…☆65Updated 9 months ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- ☆57Updated 3 months ago
- A bi-directional attention neural network for compound–protein interaction and binding affinity prediction.☆32Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆195Updated 8 months ago