Ramprasad-Group / canonicalize_psmilesView external linksLinks
Tool for the canonicalization of Polymer SMILES (P🙂) strings
☆33Sep 3, 2024Updated last year
Alternatives and similar repositories for canonicalize_psmiles
Users that are interested in canonicalize_psmiles are comparing it to the libraries listed below
Sorting:
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆30Jan 21, 2026Updated 3 weeks ago
- Large language models, physics-based modeling, experimental measurements: the trinity of data-scarce learning of polymer properties☆14Sep 4, 2025Updated 5 months ago
- Implementation of "TransPolymer: a Transformer-based language model for polymer property predictions" in PyTorch☆84Nov 17, 2023Updated 2 years ago
- Polymer property prediction with GNNs and deep set learning.☆28May 31, 2023Updated 2 years ago
- A benchmark dataset for polymer informatics.☆87May 31, 2021Updated 4 years ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆22Sep 3, 2024Updated last year
- A Python library for prediction of polymeric material properties.☆23May 6, 2022Updated 3 years ago
- ☆10Dec 20, 2023Updated 2 years ago
- rule-based virtual polymer library generator☆48Dec 23, 2025Updated last month
- Message Passing Neural Networks for Molecule Property Prediction☆49Oct 12, 2022Updated 3 years ago
- Compressed Graph Representation for Scalable Molecular Graph Generation☆11Sep 24, 2020Updated 5 years ago
- The repository for the generative pretrained model on polymer generation☆18Sep 26, 2025Updated 4 months ago
- Just a Streamlit app to generate scientific review with Deep Learning, Neuronal Network and AI☆13Sep 18, 2025Updated 4 months ago
- Computational chemistry benchmark data sets for non-covalent interactions☆29Jan 13, 2025Updated last year
- TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.☆11Nov 10, 2021Updated 4 years ago
- 📈 Uptime monitor and status page for Suliman Sharif, powered by @upptime☆17Updated this week
- POINT2 Database -- POlymer INformatics Training and Testing Database based on PI1M☆24Jun 22, 2025Updated 7 months ago
- Databases and Interoperability in Quantum Chemistry☆13Feb 15, 2018Updated 8 years ago
- ☆16Oct 29, 2025Updated 3 months ago
- Extracts data from tables with complicated structures.☆16Mar 14, 2025Updated 11 months ago
- Unified machine learning model for predicting polymer properties through human language instructions☆27May 6, 2025Updated 9 months ago
- Molecular simulation toolkit☆19Sep 17, 2025Updated 4 months ago
- A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…☆15Jun 19, 2023Updated 2 years ago
- Domain Agnostic Fourier Neural Operators (DAFNO)☆19Sep 3, 2024Updated last year
- ☆35Jul 18, 2025Updated 6 months ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Oct 3, 2022Updated 3 years ago
- Repository for predicting conductivities through Arrhenius parameters for polymer electrolytes.☆23Jul 29, 2024Updated last year
- ChemLG is a smart and massive parallel molecular library generator for chemical and materials sciences.☆20Oct 16, 2020Updated 5 years ago
- ☆19Feb 16, 2024Updated last year
- A codebase for classical molecular dynamics (MD) simulation setup and results analysis.☆26Feb 5, 2024Updated 2 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆47Jul 5, 2024Updated last year
- PolyMetriX is a comprehensive Python library that powers the entire machine learning workflow for polymer informatics.☆40Nov 17, 2025Updated 2 months ago
- ☆31Nov 30, 2025Updated 2 months ago
- Physics Informed Neural Network constrained to follow Gibbs Free Energy Equation☆18Jul 7, 2025Updated 7 months ago
- ☆28Jan 11, 2026Updated last month
- Code for DBellQuant☆34Jan 30, 2026Updated 2 weeks ago
- ☆86Mar 12, 2018Updated 7 years ago
- ☆26Sep 3, 2024Updated last year
- Self-driving laboratory for accelerated discovery of thin-film materials - data repository☆23Dec 22, 2025Updated last month