CDAL-SChoi / BigSMILES_homopolymerLinks
Automated BigSMILES conversion workflow and dataset for homopolymeric macromolecules
☆15Updated last year
Alternatives and similar repositories for BigSMILES_homopolymer
Users that are interested in BigSMILES_homopolymer are comparing it to the libraries listed below
Sorting:
- ☆15Updated last month
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆27Updated 3 weeks ago
- Message Passing Neural Networks for Molecule Property Prediction☆41Updated 2 years ago
- Python program for modelling and simulating polymers.☆38Updated 3 weeks ago
- Code for extrapolation in materials property prediction as proposed in "Known Unknowns: Out-of-Distribution Property Prediction in Materi…☆20Updated 4 months ago
- The Block Copolymer Phase Behavior Database (BCDB)☆18Updated last year
- ☆17Updated last year
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆63Updated 2 years ago
- Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint☆34Updated 10 months ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆23Updated 8 months ago
- ☆11Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- Molecular SMILE generation with recurrent neural networks☆19Updated this week
- 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.☆11Updated 6 months ago
- Deep learning for molecules quantum chemistry properties prediction☆41Updated 4 years ago
- ☆12Updated 6 years ago
- Diffusion-based molecule conformer generation☆41Updated last year
- Machine learning predictions of bond dissociation energy☆62Updated 10 months ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆57Updated last month
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- AIMNet-NSE model☆43Updated last year
- A Graph Neural Network for molecular property prediction with four levels of Interpretability.☆22Updated last month
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆43Updated last month
- Store your chemical data in a single file!☆12Updated 2 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 9 months ago
- ☆26Updated last year
- ☆14Updated 3 years ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆15Updated 4 years ago