georgelamb19 / chempropBayesLinks
Bayesian MPNNs for Molecular Property Prediction
☆30Updated 5 years ago
Alternatives and similar repositories for chempropBayes
Users that are interested in chempropBayes are comparing it to the libraries listed below
Sorting:
- ☆25Updated 5 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆25Updated 5 years ago
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆20Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆11Updated 6 years ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆29Updated 5 years ago
- ☆16Updated 2 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆51Updated 3 years ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆24Updated 3 years ago
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆32Updated 4 years ago
- Molecule Optimization via Fragment-based Generative Models☆43Updated 2 years ago
- Core code for the paper "A Generative Model For Electron Paths" (https://openreview.net/forum?id=r1x4BnCqKX).☆18Updated 6 years ago
- A simple molecule fragmentation method.☆41Updated 2 years ago
- coming soon☆28Updated 2 years ago
- Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation☆54Updated 6 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Updated 4 years ago
- Evolutionary algorithm for the optimization of molecular properties.☆59Updated 8 months ago
- ☆15Updated 3 years ago
- ☆12Updated 5 years ago
- Uncertainty quantification of molecular property prediction using Bayesian deep learning☆45Updated 6 years ago
- ☆21Updated 3 years ago
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆47Updated last year
- Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch☆25Updated last year
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆68Updated 4 years ago
- ☆69Updated 3 years ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆55Updated 3 years ago
- ☆26Updated 2 years ago
- Generative model for molecular distance geometry☆38Updated 2 years ago
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆31Updated 2 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆65Updated 2 years ago
- ErtlFunctionalGroupsFinder for CDK☆18Updated 2 years ago