SeongokRyu / uq_moleculeLinks
Uncertainty quantification of molecular property prediction using Bayesian deep learning
☆45Updated 6 years ago
Alternatives and similar repositories for uq_molecule
Users that are interested in uq_molecule are comparing it to the libraries listed below
Sorting:
- Bayesian MPNNs for Molecular Property Prediction☆29Updated 5 years ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆29Updated 5 years ago
- ☆59Updated 7 years ago
- Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation☆54Updated 6 years ago
- Codes for "Property-Aware Relation Networks for Few-shot Molecular Property Prediction (NeurIPS 2021)".☆51Updated 3 years ago
- Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019☆56Updated 6 years ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆51Updated 3 years ago
- Interpreting graph convolutional filters of target prediction network☆48Updated 6 years ago
- ☆61Updated 6 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆107Updated 3 years ago
- Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch☆25Updated last year
- ☆58Updated 4 years ago
- ☆25Updated 5 years ago
- Conditional Constrained Graph Variational Autoencoders (CCGVAE) for Molecule Design☆20Updated 5 years ago
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆57Updated 2 years ago
- OTGNN code☆56Updated 5 years ago
- N-Gram Graph: Simple Unsupervised Representation for Graphs, NeurIPS'19 (https://arxiv.org/abs/1806.09206)☆40Updated 4 years ago
- ☆63Updated 6 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- Core code for the paper "A Generative Model For Electron Paths" (https://openreview.net/forum?id=r1x4BnCqKX).☆18Updated 6 years ago
- CASTER: Predicting Drug Interactions with Chemical Substructure Representation (AAAI 2020)☆25Updated 5 years ago
- PyTorch-based Neural Graph Fingerprint for Organic Molecule Representations☆27Updated 5 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆11Updated 5 years ago
- Hierarchical Inter-Message Passing for Learning on Molecular Graphs☆80Updated 4 years ago
- A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".☆80Updated 2 years ago
- ☆16Updated 2 years ago
- ☆58Updated 4 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆104Updated 5 years ago
- ☆50Updated last year
- code for Zagidullin et al 2021 "Comparative analysis of molecular fingerprints in prediction of drug combination effects"☆17Updated 3 years ago