seokhokang / mol_mpnn
Efficient Learning of Message Passing Neural Networks for Molecular Property Production
☆18Updated 4 years ago
Related projects ⓘ
Alternatives and complementary repositories for mol_mpnn
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆45Updated 2 years ago
- Junctional Tree Variational Auto-encoder☆18Updated 4 years ago
- A novel hybrid method for generating molecules with desired property scores.☆41Updated 3 years ago
- The implementation of Modof for Molecule Optimization☆27Updated last year
- ☆52Updated last year
- coming soon☆28Updated last year
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch☆21Updated 2 weeks ago
- ☆13Updated 4 years ago
- Molecular Hypergraph Neural Network☆28Updated 3 months ago
- ☆48Updated 2 years ago
- ☆63Updated 3 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆45Updated 3 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆53Updated last year
- A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).☆18Updated last year
- ☆14Updated 7 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆37Updated 2 years ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆42Updated last year
- Molecular SMILE generation with recurrent neural networks☆19Updated 3 months ago
- structure-based explanation methods☆20Updated 6 months ago
- ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Mo…☆29Updated last year
- Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation☆55Updated 5 years ago
- Molecule Optimization via Fragment-based Generative Models☆39Updated last year
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆39Updated last year
- Neural relational inference for molecular dynamics simulations☆54Updated last year
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆19Updated 3 weeks ago
- Predicting Organic Reactivity with LocalTransform☆37Updated 4 months ago
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆27Updated 3 years ago
- ☆57Updated 3 years ago
- Deep learning for molecules quantum chemistry properties prediction☆37Updated 3 years ago