Ramprasad-Group / polygnnLinks
polyGNN is a Python library to automate ML model training for polymer informatics.
☆42Updated 5 months ago
Alternatives and similar repositories for polygnn
Users that are interested in polygnn are comparing it to the libraries listed below
Sorting:
- Thermodynamically Explainable Representations of AI and other black-box Paradigms☆34Updated 8 months ago
- Quantifying Pairwise Chemical Similarity for Polymers☆15Updated last year
- Point Edge Transformer☆29Updated last month
- Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint☆34Updated 10 months ago
- ☆24Updated 5 months ago
- ☆14Updated last year
- Deep Molecular Dreaming☆26Updated last year
- ☆26Updated last year
- Deep learning for molecules quantum chemistry properties prediction☆41Updated 4 years ago
- Graph Learning over Macromolecule Representations☆23Updated 2 years ago
- Machine learning predictions of bond dissociation energy☆62Updated 10 months ago
- Python program for modelling and simulating polymers.☆38Updated 3 weeks ago
- Code to compute electronic and steric features to create a database of ligands and their properties☆15Updated 3 years ago
- Unified machine learning model for predicting polymer properties through human language instructions☆17Updated 2 months ago
- Software for the text mining of the synthesis method, solvent, topology, organic linker, and metal precursor of metal-organic frameworks.☆22Updated 3 years ago
- ☆42Updated 2 weeks ago
- ☆12Updated 10 months ago
- Multimodal aid for mining of chemical reactions from PDFs☆23Updated 3 weeks ago
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆13Updated 2 months ago
- A Python library for prediction of polymeric material properties.☆18Updated 3 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- An open-source effort towards accessible polymer data☆35Updated 4 years ago
- Tools to facilitate NLP of scientific literature☆16Updated 3 years ago
- ChemNLP: A Natural Language Processing based Library for Materials Chemistry Text Data☆76Updated 3 weeks ago
- Language-interfaced fine-tuning for chemistry☆42Updated last year
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆63Updated 2 years ago
- Atomic Structure Generation from Reconstructing Structural Fingerprints☆15Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- This Python package is designed for mapping the solution space of machine learning models. An understanding of the organisation of the so…☆16Updated 2 months ago