eyalmazuz / MolGen
☆16Updated this week
Related projects: ⓘ
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆42Updated 2 months ago
- graph generative model for molecule☆36Updated 4 years ago
- ☆55Updated last year
- ☆150Updated 2 years ago
- ☆51Updated 10 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆162Updated 5 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆137Updated 3 weeks ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆78Updated 3 years ago
- ☆45Updated 9 months ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 4 years ago
- 3D_Molecular_Generation☆72Updated 10 months ago
- ☆29Updated last year
- MCMG_V1☆69Updated last year
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆29Updated 2 years ago
- ☆115Updated last year
- ☆24Updated 8 months ago
- ☆13Updated 6 months ago
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- The graph-convolutional neural network for pka prediction☆61Updated 8 months ago
- ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Mo…☆27Updated 11 months ago
- Geometry Deep Learning for Drug Discovery and Life Science☆56Updated 4 months ago
- ☆55Updated 6 months ago
- ☆69Updated 7 months ago
- Awesome De novo drugs design papers☆85Updated 9 months ago
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆98Updated 3 months ago
- Code for memory-assisted reinforcement learning☆21Updated 3 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆75Updated 3 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆33Updated 3 months ago
- HAC-Net: A Hybrid Attention-Based Convolutional Neural Network for Highly Accurate Protein-Ligand Binding Affinity Prediction☆49Updated 4 months ago
- ☆31Updated 2 years ago