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"☆21Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 2 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- AIMNet-NSE model☆45Updated last year
- Machine learning predictions of bond dissociation energy☆65Updated last year
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- The Block Copolymer Phase Behavior Database (BCDB)☆19Updated last year
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆84Updated 3 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- Python program for modelling and simulating polymers.☆39Updated this week
- Mindless molecule generator in a Python package.☆39Updated 2 months ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆60Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆44Updated 3 months ago
- ☆16Updated 3 months ago
- Data analytics for molecular solids melting points☆31Updated 2 years ago
- Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint☆36Updated last year
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 2 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 4 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- ☆32Updated 2 months ago
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆75Updated last year
- Deep learning for molecules quantum chemistry properties prediction☆39Updated 4 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆43Updated last month
- Quantum mechanical descriptor generation☆55Updated 4 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆43Updated last year
- Predict optical properties of molecules with machine learning.☆33Updated last month
- ☆11Updated 2 years ago
- ☆51Updated last year