tiwarylab / TERPLinks
Thermodynamically Explainable Representations of AI and other black-box Paradigms
☆34Updated 10 months ago
Alternatives and similar repositories for TERP
Users that are interested in TERP are comparing it to the libraries listed below
Sorting:
- ☆14Updated 6 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆46Updated 2 years ago
- ☆18Updated last year
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆23Updated 3 months ago
- Data and code for graph neural network accelerated molecular dynamics☆42Updated 3 years ago
- ☆21Updated 3 months ago
- This is the code of KA-GNN☆52Updated this week
- polyGNN is a Python library to automate ML model training for polymer informatics.☆43Updated 7 months ago
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆40Updated 5 months ago
- ☆21Updated 6 years ago
- The Block Copolymer Phase Behavior Database (BCDB)☆18Updated last year
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆43Updated 3 weeks ago
- Graph Learning over Macromolecule Representations☆23Updated 2 years ago
- Deep learning for molecules quantum chemistry properties prediction☆41Updated 4 years ago
- Coarse-grained mapping and parametrisation for the Martini 3 forcefield☆18Updated last month
- Molecular Dynamic Graph Neural Network☆20Updated 4 years ago
- Molecular graph deep sets learning for mixture property modeling.☆23Updated 7 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆44Updated 2 months ago
- rule-based virtual polymer library generator☆43Updated this week
- ☆31Updated last month
- ☆18Updated last year
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆44Updated 3 months ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 3 years ago
- Coarse grain to atomistic molecular coordinate and topology converter☆14Updated 5 months ago
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆43Updated 5 years ago
- Repository for predicting conductivities through Arrhenius parameters for polymer electrolytes.☆21Updated last year
- An elementary MD simulation program written in python☆24Updated 3 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆21Updated 2 years ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆60Updated last year
- Accelerating Bayesian reaction optimization with limited data☆10Updated 2 years ago