rxn4chemistry / OpenNMT-py
RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
☆25Updated 7 months ago
Related projects: ⓘ
- Synthetic Bayesian Classification☆40Updated 3 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆20Updated 11 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆35Updated last year
- ☆18Updated last year
- Chemistry-related Python utilities used in the RXN universe☆21Updated 2 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆31Updated 2 years ago
- Molecular SMILE generation with recurrent neural networks☆17Updated last month
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆25Updated 3 weeks ago
- Hierarchical template correction for chemical reactions☆14Updated last month
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆45Updated 3 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 3 years ago
- ☆21Updated 3 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆30Updated 8 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆28Updated 6 months ago
- ☆28Updated last year
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 3 years ago
- ☆24Updated last year
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆22Updated last year
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆18Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆61Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆29Updated 5 months ago
- The official repository of Uni-pKa☆22Updated 3 weeks ago
- Prediction molecular structure from NMR spectra☆14Updated 6 months ago
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆12Updated 2 years ago
- Machine learning predictions of bond dissociation energy☆55Updated this week
- ☆12Updated 5 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆33Updated 3 years ago
- Prediction of pKa from chemical structure using machine learning approaches,molecular similarity and so on☆22Updated 3 months ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆11Updated 2 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆43Updated 6 months ago