Ramprasad-Group / polygnnLinks
polyGNN is a Python library to automate ML model training for polymer informatics.
ā43Updated 6 months ago
Alternatives and similar repositories for polygnn
Users that are interested in polygnn are comparing it to the libraries listed below
Sorting:
- Fun with Pšs strings - canonicalize, randomize, dimerize, fingerprintā35Updated 11 months ago
- A Python library for prediction of polymeric material properties.ā18Updated 3 years ago
- ChemNLP: A Natural Language Processing based Library for Materials Chemistry Text Dataā75Updated last month
- An open-source effort towards accessible polymer dataā37Updated 4 years ago
- ā25Updated 11 months ago
- Python program for modelling and simulating polymers.ā39Updated last month
- Graph Learning over Macromolecule Representationsā23Updated 2 years ago
- Atomic Structure Generation from Reconstructing Structural Fingerprintsā16Updated 2 years ago
- ā14Updated last year
- Thermodynamically Explainable Representations of AI and other black-box Paradigmsā34Updated 9 months ago
- ā17Updated last year
- ā11Updated 3 years ago
- Deep learning for molecules quantum chemistry properties predictionā41Updated 4 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorchā26Updated last year
- Message Passing Neural Networks for Molecule Property Predictionā45Updated 2 years ago
- A brain for self-driving laboratoriesā42Updated 3 months ago
- Machine learning predictions of bond dissociation energyā63Updated 11 months ago
- Multimodal aid for mining of chemical reactions from PDFsā25Updated last month
- ā13Updated 5 months ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.ā63Updated 2 years ago
- Large Language Model for Catalyst Property Predictionā26Updated last year
- The MOF website for property prediction and community engagement.ā35Updated 3 months ago
- Deep Molecular Dreamingā26Updated last year
- This is the repository corresponding to the TS-tools project.ā23Updated last month
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.ā20Updated 2 months ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.ā10Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forcesā44Updated 2 months ago
- Quantum mechanical descriptor generationā55Updated 4 years ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.ā25Updated 2 years ago
- Predicting molecular structure from Infrared (IR) Spectraā23Updated last year