xnuohz / DimeNet-dgl
A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).
☆21Updated last year
Alternatives and similar repositories for DimeNet-dgl:
Users that are interested in DimeNet-dgl are comparing it to the libraries listed below
- Deep learning for molecules quantum chemistry properties prediction☆41Updated 4 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆23Updated 6 months ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆61Updated 2 years ago
- G-SchNet extension for SchNetPack☆58Updated 6 months ago
- Diffusion model for transition state prediction☆33Updated last year
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- Predicting Organic Reactivity with LocalTransform☆46Updated last month
- Message Passing Neural Networks for Molecule Property Prediction☆39Updated 2 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆62Updated 2 years ago
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆28Updated 4 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- Descriptors-free Collective Variables From Geometric Graph Neural Networks.☆10Updated 4 months ago
- ☆17Updated 9 months ago
- Deep Generative Models: Diffusion Models for Molecule Generation☆10Updated 10 months ago
- This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials☆18Updated 2 years ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆118Updated 11 months ago
- ☆14Updated 5 months ago
- ☆22Updated last year
- Molecular graph deep sets learning for mixture property modeling.☆22Updated 3 months ago
- ☆15Updated last year
- AIMNet-NSE model☆42Updated last year
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆56Updated 6 months ago
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆27Updated 9 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- ☆26Updated last year
- ☆32Updated 4 years ago
- An atom-bond transformer-based message passing neural network for molecular property prediction.☆37Updated 2 years ago
- Auto-regressive causal language model for molecule (SMILES) and reaction template (SMARTS) generation based on the Hugging Face implement…☆17Updated 11 months ago
- Coarse-grained Diffusion for Metal-Organic Framework Design☆42Updated 10 months ago