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:
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆20Updated 2 years ago
- AIMNet-NSE model☆45Updated last year
- The Block Copolymer Phase Behavior Database (BCDB)☆18Updated last year
- Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint☆35Updated 11 months ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆45Updated 2 years ago
- ☆15Updated 3 months ago
- Automated BigSMILES conversion workflow and dataset for homopolymeric macromolecules☆15Updated last year
- Python program for modelling and simulating polymers.☆39Updated last month
- Keras layers for end-to-end learning with rdkit and pymatgen☆60Updated last year
- Machine learning predictions of bond dissociation energy☆64Updated 11 months ago
- Mindless molecule generator in a Python package.☆38Updated 2 months ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- An open-source effort towards accessible polymer data☆37Updated 4 years ago
- A collection of molecular optimisers and property calculators for use with stk.☆24Updated 3 months ago
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆21Updated 3 months ago
- ☆17Updated last year
- ☆31Updated last month
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆43Updated 2 weeks ago
- ☆11Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Deep learning for molecules quantum chemistry properties prediction☆41Updated 4 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Fragment molecules for quantum mechanics torsion scans☆45Updated 2 weeks ago
- Data analytics for molecular solids melting points☆31Updated 2 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- Quantum mechanical descriptor generation☆55Updated 4 years ago
- Molecular Dynamic Graph Neural Network☆20Updated 4 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆43Updated last year
- rule-based virtual polymer library generator☆42Updated last month