olsenlabmit / Polymer-Graph-SimilarityLinks
Quantifying Pairwise Chemical Similarity for Polymers
☆15Updated last year
Alternatives and similar repositories for Polymer-Graph-Similarity
Users that are interested in Polymer-Graph-Similarity are comparing it to the libraries listed below
Sorting:
- A Python library for constructing polymer topologies and coordinates☆16Updated 2 weeks ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆21Updated 2 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 3 months ago
- The Block Copolymer Phase Behavior Database (BCDB)☆19Updated last year
- Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint☆36Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- A universal ML model to predict molecular dynamics trajectories with long time steps☆23Updated 3 months ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Updated 3 years ago
- An engine for electrostatic ML embedding for multiscale modelling.☆23Updated last week
- ☆18Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Computational Chemistry☆24Updated 2 months ago
- ☆20Updated 3 years ago
- ☆34Updated 2 months ago
- Python program for modelling and simulating polymers.☆39Updated 2 weeks ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Updated 11 months ago
- Geometric super-resolution for molecular geometries☆41Updated 3 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 2 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Zero Shot Molecular Generation via Similarity Kernels☆27Updated last month
- Agentic framework for computational chemistry and materials science workflows☆36Updated last week
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- Mindless molecule generator in a Python package.☆39Updated 3 months ago
- Augmenting Polymer Datasets via Iterative Rearrangement☆12Updated 2 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆36Updated 9 months ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆15Updated 4 years ago
- Descriptors-free Collective Variables From Geometric Graph Neural Networks.☆12Updated 9 months ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆61Updated last year
- AIMNet-NSE model☆46Updated last year