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:
- AIMNet-NSE model☆46Updated last year
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆21Updated 3 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 3 years ago
- ☆18Updated last year
- Python program for modelling and simulating polymers.☆39Updated last month
- ☆35Updated 4 months ago
- ☆16Updated 3 weeks ago
- Machine learning predictions of bond dissociation energy☆64Updated last year
- The Block Copolymer Phase Behavior Database (BCDB)☆20Updated last year
- Deep learning for molecules quantum chemistry properties prediction☆40Updated 4 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Updated 3 years ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆61Updated last year
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆86Updated 3 years ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 3 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- An open-source effort towards accessible polymer data☆39Updated 4 years ago
- A distributed framework based on Monte Carlo tree search for accelerating molecular discovery.☆14Updated 7 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- A benchmark dataset for polymer informatics.☆79Updated 4 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆64Updated 2 months ago
- A Python library for prediction of polymeric material properties.☆21Updated 3 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 5 months ago
- Generate 3D transition state geometries with GNNs☆15Updated 5 years ago
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆27Updated 3 weeks ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).☆21Updated 2 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆45Updated last week