Ramprasad-Group / polygnn
polyGNN is a Python library to automate ML model training for polymer informatics.
☆35Updated 2 weeks ago
Alternatives and similar repositories for polygnn:
Users that are interested in polygnn are comparing it to the libraries listed below
- ☆25Updated 5 months ago
- Graph Learning over Macromolecule Representations☆21Updated 2 years ago
- Quantifying Pairwise Chemical Similarity for Polymers☆13Updated last year
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆11Updated last month
- ☆13Updated 9 months ago
- ☆14Updated last year
- Python program for modelling and simulating polymers.☆29Updated last week
- ☆25Updated 2 years ago
- Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint☆26Updated 5 months ago
- Shared repo for trajectory analysis and infrastructure development☆18Updated last year
- rule-based virtual polymer library generator☆31Updated last month
- Thermodynamically Explainable Representations of AI and other black-box Paradigms☆31Updated 3 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆32Updated 2 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Unified machine learning model for predicting polymer properties through human language instructions☆14Updated last year
- An engine for electrostatic ML embedding for multiscale modelling.☆13Updated last week
- Message Passing Neural Networks for Molecule Property Prediction☆39Updated 2 years ago
- Corresponding dataset and tools for the AdsorbML manuscript.☆39Updated 2 weeks ago
- Deep learning for molecules quantum chemistry properties prediction☆38Updated 3 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆25Updated last year
- Deep Molecular Dreaming☆24Updated 8 months ago
- Theory Infused Neural Network☆10Updated last year
- Graph-based machine learning for chemical property prediction☆32Updated last week
- Crystal Edge Graph Attention Neural Network☆19Updated 8 months ago
- ☆10Updated 5 months ago
- Machine learning predictions of bond dissociation energy☆57Updated 5 months ago
- Large Language Model for Catalyst Property Prediction☆23Updated 11 months ago
- Chemistry-related Python utilities used in the RXN universe☆24Updated 7 months ago
- Distributed representations of atoms, inspired by the Skip-gram model☆25Updated last year
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆23Updated 3 months ago