learningmatter-mit / GLAMOURLinks
Graph Learning over Macromolecule Representations
☆23Updated 2 years ago
Alternatives and similar repositories for GLAMOUR
Users that are interested in GLAMOUR are comparing it to the libraries listed below
Sorting:
- ☆11Updated 9 months ago
- Quantifying Pairwise Chemical Similarity for Polymers☆15Updated last year
- Deep Molecular Dreaming☆26Updated last year
- ☆21Updated last year
- GNN models and Datasets for Halogen BDEs☆10Updated last year
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Mindless molecule generator in a Python package.☆37Updated 2 weeks ago
- A brain for self-driving laboratories☆40Updated last month
- A collection of molecular optimisers and property calculators for use with stk.☆24Updated 2 months ago
- Predict optical properties of molecules with machine learning.☆32Updated 2 years ago
- ☆14Updated last year
- Hückel model + JAX☆12Updated 2 years ago
- Machine learning predictions of bond dissociation energy☆62Updated 10 months ago
- Huxel: Huckel model + JAX (parameter optimization)☆10Updated 2 years ago
- BayesOpt + LIFT☆70Updated 2 months ago
- ☆12Updated 10 months ago
- Code for "Graph-to-String Variational Autoencoder for Synthetic Polymer Design"☆10Updated 7 months ago
- Graph neural network for predicting NMR chemical shifts☆52Updated 3 years ago
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆15Updated last year
- Python program for modelling and simulating polymers.☆38Updated 3 weeks ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- Repository for predicting conductivities through Arrhenius parameters for polymer electrolytes.☆21Updated 11 months ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆39Updated 2 years ago
- Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics☆15Updated 11 months ago
- ☆25Updated 2 years ago
- NMR Chemical Shifts from Molecular Dynamics Simulation☆13Updated 3 years ago
- Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint☆34Updated 10 months ago
- MD-ligand-receptor is a bioinformatics pipeline written in Python for analyzing non-covalent ligand-receptor interactions in 3D structure…☆9Updated 2 years ago