georgelamb19 / chempropBayesLinks
Bayesian MPNNs for Molecular Property Prediction
☆28Updated 4 years ago
Alternatives and similar repositories for chempropBayes
Users that are interested in chempropBayes are comparing it to the libraries listed below
Sorting:
- ☆16Updated 2 years ago
- Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch☆24Updated 11 months ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆29Updated 4 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆49Updated 3 years ago
- ☆25Updated 5 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 5 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆23Updated 3 years ago
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆32Updated 4 years ago
- ☆68Updated 3 years ago
- Uncertainty quantification of molecular property prediction using Bayesian deep learning☆45Updated 6 years ago
- Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in …☆20Updated 3 years ago
- Core code for the paper "A Generative Model For Electron Paths" (https://openreview.net/forum?id=r1x4BnCqKX).☆18Updated 6 years ago
- Molecular Hypergraph Neural Network☆38Updated 3 months ago
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆31Updated 2 years ago
- Efficient Learning of Message Passing Neural Networks for Molecular Property Production☆18Updated 5 years ago
- Evolutionary algorithm for the optimization of molecular properties.☆59Updated 5 months ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆52Updated 2 years ago
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆67Updated 4 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Updated 4 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆11Updated 5 years ago
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆19Updated 11 months ago
- Generative model for molecular distance geometry☆38Updated 2 years ago
- ☆58Updated 4 years ago
- ☆21Updated 3 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆62Updated 2 years ago
- Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation☆54Updated 6 years ago
- ☆21Updated last year
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆79Updated 2 years ago
- coming soon☆28Updated 2 years ago