VV123 / cMolGPTLinks
GPT (Generative Pre-trained Transformer) for de novo molecular design by enforcing specified targets
☆18Updated 10 months ago
Alternatives and similar repositories for cMolGPT
Users that are interested in cMolGPT are comparing it to the libraries listed below
Sorting:
- ☆56Updated 2 years ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆53Updated last month
- ImageMol is a molecular image-based pre-training deep learning framework for computational drug discovery.☆53Updated 4 months ago
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- ☆64Updated 2 weeks ago
- ☆62Updated 2 years ago
- ☆33Updated 2 months ago
- 3D_Molecular_Generation☆92Updated 7 months ago
- ☆114Updated 10 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆53Updated last year
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆67Updated 7 months ago
- ☆21Updated last year
- Geometry Deep Learning for Drug Discovery and Life Science☆70Updated last year
- ☆49Updated 4 years ago
- my own studied materials and scripts☆50Updated 2 months ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆67Updated last year
- MGA☆43Updated 4 years ago
- source code for deppHop☆36Updated 2 years ago
- ☆57Updated last year
- ☆126Updated 2 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆187Updated 4 months ago
- Papers about Structure-based Drug Design (SBDD)☆115Updated 6 months ago
- ☆28Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆80Updated last year
- Code for our paper Non-Autoregressive Electron Redistribution Modeling for Reaction Prediction (ICML 2021)☆19Updated 4 years ago
- ☆24Updated 8 months ago
- A ligand-and-structure dual-driven deep reinforcement learning method for target-specific molecular generation☆38Updated last month
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆61Updated 11 months ago
- pre-training BERT with molecular data☆46Updated 3 years ago