tiwarylab / TERPLinks
Thermodynamically Explainable Representations of AI and other black-box Paradigms
☆33Updated 7 months ago
Alternatives and similar repositories for TERP
Users that are interested in TERP are comparing it to the libraries listed below
Sorting:
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆19Updated last week
- Message Passing Neural Networks for Molecule Property Prediction☆40Updated 2 years ago
- ☆14Updated 3 weeks ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆38Updated last month
- rule-based virtual polymer library generator☆36Updated last week
- The architector python package - for 3D metal complex design. C22085☆54Updated last week
- Repository for predicting conductivities through Arrhenius parameters for polymer electrolytes.☆20Updated 10 months ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- ☆16Updated last year
- Deep learning for molecules quantum chemistry properties prediction☆41Updated 4 years ago
- Graph Learning over Macromolecule Representations☆22Updated 2 years ago
- ☆89Updated 3 months ago
- polyGNN is a Python library to automate ML model training for polymer informatics.☆39Updated 4 months ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 2 years ago
- A repository for the final project implementing/applying Boltzmann generators for Computational Statistical Physics (PHYS 7810) at CU Bou…☆21Updated 2 years ago
- ☆32Updated 4 years ago
- Large Language Model for Catalyst Property Prediction☆25Updated last year
- ☆25Updated 10 months ago
- ☆29Updated 10 months ago
- Molecular graph deep sets learning for mixture property modeling.☆22Updated 4 months ago
- The Block Copolymer Phase Behavior Database (BCDB)☆18Updated last year
- ☆11Updated last year
- Code for performing adversarial attacks on atomistic systems using NN potentials☆38Updated 2 years ago
- ☆31Updated 3 years ago
- Python program for modelling and simulating polymers.☆36Updated this week
- Official implementation of DeepDFT model☆77Updated 2 years ago
- Shared repo for trajectory analysis and infrastructure development☆19Updated last year
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆43Updated this week
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- ☆25Updated 9 months ago