Alternatives and similar repositories for uq_molecule

Users that are interested in uq_molecule are comparing it to the libraries listed below

• georgelamb19 / chempropBayes
  Bayesian MPNNs for Molecular Property Prediction
  ☆27Updated 4 years ago
• tata1661 / PAR-NeurIPS21
  Codes for "Property-Aware Relation Networks for Few-shot Molecular Property Prediction (NeurIPS 2021)".
  ☆48Updated 3 years ago
• gicsaw / ARAE_SMILES
  ☆25Updated 4 years ago
• AITRICS / mol_reliable_gnn
  Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'
  ☆28Updated 4 years ago
• MinkaiXu / ConfVAE-ICML21
  An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
  ☆51Updated 3 years ago
• SeongokRyu / augmented-GCN
  ☆59Updated 6 years ago
• seokhokang / graphvae_approx
  Efficient Learning of Non-Autoregressive Graph Variational Autoencoders for Molecular Graph Generation
  ☆40Updated 4 years ago
• Networks-Learning / nevae
  Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019
  ☆54Updated 5 years ago
• blackmints / 3DGCN
  Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation
  ☆54Updated 6 years ago
• chao1224 / n_gram_graph
  N-Gram Graph: Simple Unsupervised Representation for Graphs, NeurIPS'19 (https://arxiv.org/abs/1806.09206)
  ☆38Updated 4 years ago
• DeepGraphLearning / GraphAF
  ☆54Updated 3 years ago
• chenxiaowei-vincent / XGraphBoost
  ☆59Updated 3 years ago
• fork123aniket / Molecule-Graph-Generation
  Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch
  ☆23Updated 7 months ago
• Ryan-Rhys / Constrained-Bayesian-Optimisation-for-Automatic-Chemical-Design
  Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…
  ☆51Updated 2 years ago
• benatorc / OTGNN
  OTGNN code
  ☆55Updated 5 years ago
• bioinf-jku / interpretable_ml_drug_discovery
  Interpreting graph convolutional filters of target prediction network
  ☆48Updated 6 years ago
• F-Bekerman / Graph-VAE
  ☆44Updated 7 years ago
• yabozkurt / gmvae
  Repository for 'Interpretable embeddings from molecular simulations using gaussian mixture variational autoencoders'
  ☆20Updated 5 years ago
• shuix007 / HMGNN
  Heterogeneous Molecular Graph Neural Network
  ☆28Updated 4 years ago
• anny0316 / Drug3D-Net
  A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry
  ☆32Updated 4 years ago
• kamikaze0923 / jtvae
  Junctional Tree Variational Auto-encoder
  ☆23Updated 5 years ago
• isayevlab / DRACON
  ☆17Updated last year
• drigoni / ConditionalCGVAE
  Conditional Constrained Graph Variational Autoencoders (CCGVAE) for Molecule Design
  ☆16Updated 4 years ago
• kenqgu / BiLevel-Graph-Neural-Network
  Bi-Level Graph Neural Networks for Drug-Drug Interaction Prediction. ICML 2020 Graph Representation Learning and Beyond (GRL+) Workshop
  ☆30Updated 4 years ago
• IBM / QMO
  Code and data for QMO https://arxiv.org/abs/2011.01921
  ☆35Updated 3 years ago
• lhirschfeld / ChempropUncertaintyQuantification
  Message Passing Neural Networks for Molecule Property Prediction
  ☆24Updated 5 years ago
• ZJULearning / graph_level_drug_discovery
  ☆61Updated 6 years ago
• john-bradshaw / electro
  Core code for the paper "A Generative Model For Electron Paths" (https://openreview.net/forum?id=r1x4BnCqKX).
  ☆18Updated 6 years ago
• andreeadeac22 / graph_coattention
  Work on designing a graph co-attention algorithm.
  ☆18Updated last year
• zhiqiangzhongddu / KDD2023_KaGML_DrugDiscovery_Tutorial
  Materials for KDD2023 tutorial: Knowledge-augmented Graph Machine Learning for Drug Discovery: from Precision to Interpretability
  ☆23Updated last year