Saoge123 / ccgnetLinks
☆43Updated last year
Alternatives and similar repositories for ccgnet
Users that are interested in ccgnet are comparing it to the libraries listed below
Sorting:
- Predicting Organic Reactivity with LocalTransform☆46Updated 3 months ago
- An atom-bond transformer-based message passing neural network for molecular property prediction.☆37Updated 2 years ago
- MCMG_V1☆75Updated 2 years ago
- Retrosynthesis prediction for organic molecules with LocalRetro☆97Updated last year
- ☆57Updated 2 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆61Updated 2 years ago
- semi-supervised learning for molecular property prediction☆51Updated 3 years ago
- ☆69Updated last year
- Machine learning predictions of bond dissociation energy☆62Updated 10 months ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- Deep learning for molecules quantum chemistry properties prediction☆41Updated 4 years ago
- Code for the paper: Augmenting genetic algorithms with deep neural networks for exploring the chemical space☆110Updated 4 years ago
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆63Updated 5 years ago
- ☆49Updated 4 years ago
- ☆30Updated 2 years ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆122Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆79Updated last year
- RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative …☆74Updated last year
- Action sequence prediction for arbitrary chemical equations☆26Updated 4 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆32Updated last year
- ☆34Updated 3 months ago
- Transformer-based model for chemical reactions☆80Updated 2 months ago
- A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).☆21Updated last year
- pythonic interface to virtual screening software☆88Updated 2 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆129Updated 11 months ago
- The official repository of Uni-pKa☆63Updated 3 months ago
- Example scripts using the CSD Python API☆73Updated 2 weeks ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- ☆55Updated 3 years ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆122Updated last year