uw-cmg / MolePropLinks
☆12Updated last year
Alternatives and similar repositories for MoleProp
Users that are interested in MoleProp are comparing it to the libraries listed below
Sorting:
- image-based generative model for inverse design of solid state materials☆40Updated 3 years ago
- Code to build a probabilistic predictive model for HSP☆37Updated 3 years ago
- ☆34Updated 3 years ago
- Code for the paper Copolymer Informatics with Multi-Task Deep Neural Networks☆13Updated last year
- ☆58Updated 2 years ago
- Graph neural network potential with charge transfer☆36Updated 3 years ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Updated last year
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- Sample code for "Predicting polymer-solvent miscibility using machine-learned Flory-Huggins interaction parameters☆16Updated last year
- Repository for predicting conductivities through Arrhenius parameters for polymer electrolytes.☆21Updated last year
- Tree Search Molecular Dynamics Simulation☆11Updated 6 years ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆61Updated last year
- rule-based virtual polymer library generator☆46Updated 3 weeks ago
- DCEKit (Data Chemical Engineering toolKit)☆70Updated last month
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆41Updated 6 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 3 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆64Updated last month
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆24Updated 4 months ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆21Updated 3 years ago
- ☆34Updated 2 months ago
- Extract structure-functions from data using XAI and LLMs☆26Updated 8 months ago
- Machine learning predictions of bond dissociation energy☆65Updated last year
- XenonPy is a Python Software for Materials Informatics☆144Updated last year
- Predict materials properties using only the composition information!☆110Updated 2 years ago
- Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures☆15Updated 3 years ago
- AIMNet-NSE model☆46Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- ☆30Updated 4 years ago
- tmQM dataset files☆54Updated 6 months ago
- A collection of tools and databases for atomistic machine learning☆48Updated 4 years ago