isayevlab / DRACONLinks
☆17Updated last year
Alternatives and similar repositories for DRACON
Users that are interested in DRACON are comparing it to the libraries listed below
Sorting:
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 5 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆40Updated 2 years ago
- Deep learning for molecules quantum chemistry properties prediction☆41Updated 4 years ago
- A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).☆20Updated last year
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆23Updated 3 years ago
- Graph-based generative model☆25Updated 6 years ago
- Auto-regressive causal language model for molecule (SMILES) and reaction template (SMARTS) generation based on the Hugging Face implement…☆17Updated last year
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"☆54Updated 3 years ago
- ☆12Updated 4 years ago
- Molecular Set Representation Learning☆48Updated this week
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- Synthetic Bayesian Classification☆44Updated 4 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 3 years ago
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆23Updated 8 months ago
- ☆26Updated last year
- Few-shot machine learning for low-data drug discovery.☆19Updated 3 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆63Updated 2 years ago
- ☆21Updated 3 years ago
- Geometric super-resolution for molecular geometries☆41Updated 3 years ago
- Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch☆23Updated 7 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- ☆14Updated 3 years ago
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆27Updated 11 months ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 8 months ago
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆32Updated 4 years ago
- ☆19Updated 2 years ago