GLambard / SMILES-XLinks
Autonomous characterization of molecular compounds from small datasets without descriptors
☆44Updated 2 years ago
Alternatives and similar repositories for SMILES-X
Users that are interested in SMILES-X are comparing it to the libraries listed below
Sorting:
- Synthetic Bayesian Classification☆43Updated 4 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆79Updated 4 years ago
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆72Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- Δ-QML for medicinal chemistry☆102Updated last month
- Graph-based generative model☆25Updated 6 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆18Updated 4 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆68Updated 3 weeks ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆53Updated last year
- Machine learning predictions of bond dissociation energy☆61Updated 9 months ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Prediction of pKa from chemical structure using machine learning approaches，molecular similarity and so on☆24Updated last year
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆46Updated 3 years ago
- pythonic interface to virtual screening software☆87Updated 2 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆63Updated 2 years ago
- ☆30Updated 2 years ago
- Action sequence prediction for arbitrary chemical equations☆26Updated 4 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 5 years ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆60Updated last year
- ☆28Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆40Updated 2 years ago
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- Simple, lightweight package for genetic algorithms on molecules☆56Updated 7 months ago
- Graph neural network for predicting NMR chemical shifts☆51Updated 3 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆129Updated 10 months ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 3 years ago