yuanqidu / ChemSpacE
☆12Updated last year
Alternatives and similar repositories for ChemSpacE:
Users that are interested in ChemSpacE are comparing it to the libraries listed below
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆26Updated 8 months ago
- Deep learning for compound price prediction☆19Updated 5 months ago
- ☆24Updated 8 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆25Updated 3 months ago
- ☆56Updated last year
- Flow-matching for coarse graining of miniproteins.☆16Updated 2 years ago
- ☆21Updated 2 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆57Updated last month
- The graph-convolutional neural network for pka prediction☆70Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated 11 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆59Updated 3 weeks ago
- Diffusion model for transition state prediction☆30Updated last year
- Molecular Out-Of-Distribution☆36Updated 11 months ago
- Pose checks for 3D Structure-based Drug Design methods☆77Updated 2 months ago
- ☆34Updated 11 months ago
- Synthetic Bayesian Classification☆40Updated 4 years ago
- ☆44Updated 4 years ago
- ☆29Updated last year
- The official repository of Uni-pKa☆43Updated last month
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆76Updated last year
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆11Updated 2 years ago
- A GFlowNet with a chemical synthesis action space.☆40Updated last month
- A simple molecule fragmentation method.☆30Updated last year
- ☆42Updated last month
- Geometric super-resolution for molecular geometries☆39Updated 2 years ago
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆26Updated 10 months ago
- ☆78Updated 10 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆39Updated 2 years ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆17Updated 2 years ago
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆21Updated 2 years ago