Ramprasad Group

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26 repositories

spall_strength_prediction
Public
Predict spall strength of metals & alloys using the models trained for the paper "Machine Learning for Predictive Understanding of Spall Strength of Metals and Alloys"
Jupyter Notebook
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Other
•0•0•0•0•Updated Nov 12, 2024Nov 12, 2024
polyVERSE
Public
polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.
Jupyter Notebook
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Other
•2•9•0•0•Updated Nov 8, 2024Nov 8, 2024
csst_analyzer
Public
Python
•0•0•0•0•Updated Oct 9, 2024Oct 9, 2024
polymerNEN
Public
Normalizing polymer named entities
Python
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Other
•2•6•0•0•Updated Sep 3, 2024Sep 3, 2024
canonicalize_psmiles
Public
Tool for the canonicalization of Polymer SMILES (P🙂) strings
Jupyter Notebook
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Other
•3•19•4•2•Updated Sep 3, 2024Sep 3, 2024
bioplastic_design
Public
Bioplastic Design using Multitask Deep Neural Networks
Jupyter Notebook
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Other
•2•3•0•3•Updated Sep 3, 2024Sep 3, 2024
polymer_knowledge_extraction
Public
Jupyter Notebook
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Other
•6•25•0•0•Updated Sep 3, 2024Sep 3, 2024
psmiles
Public
Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint
Jupyter Notebook
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MIT License
•7•26•1•5•Updated Sep 3, 2024Sep 3, 2024
polymer_information_extraction
Public
Python
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Other
•5•19•1•0•Updated Sep 3, 2024Sep 3, 2024
copolymer_informatics
Public
Code for the paper Copolymer Informatics with Multi-Task Deep Neural Networks
Jupyter Notebook
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Other
•3•10•1•0•Updated Sep 3, 2024Sep 3, 2024
PromptDataExtraction
Public
Python module and scripts to run automated data extraction pipelines built using MaterialsBERT, GPT-3.5 and LlaMa 2 models.
Python
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Other
•1•2•0•1•Updated Sep 3, 2024Sep 3, 2024
sol_polygnn
Public
sol_polyGNN is a Python library to automate ML model training for polymer informatics.
data-science machine-learning polymer artificial-intelligence rdkit materials-science materials-informatics data-driven-design graph-neural-network polymer-informatics
Python
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Other
•0•0•0•0•Updated Sep 3, 2024Sep 3, 2024
polymer_in_solvent_solubility_modeling
Public
Jupyter Notebook
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Other
•0•2•0•4•Updated Sep 3, 2024Sep 3, 2024
ML-DFT
Public
Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.
Python
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Other
•6•15•1•0•Updated Sep 3, 2024Sep 3, 2024
multi-task-learning
Public
Python
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Other
•3•13•0•0•Updated Sep 3, 2024Sep 3, 2024
polygnn
Public
polyGNN is a Python library to automate ML model training for polymer informatics.
data-science machine-learning polymer artificial-intelligence rdkit materials-science materials-informatics data-driven-design graph-neural-network polymer-informatics
Python
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Other
•6•34•1•0•Updated Sep 3, 2024Sep 3, 2024
polyBERT
Public
polyBERT: A chemical language model to enable fully machine-driven ultrafast polymer informatics
Python
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Other
•10•40•0•1•Updated Sep 3, 2024Sep 3, 2024
pvfsga
Public
Python
•0•1•0•0•Updated Aug 29, 2024Aug 29, 2024
polyverse-structures
Public
A python library to generate realistic, hypothetical polymers from known chemistry
data-science database polymer artificial-intelligence rdkit materials-science materials-informatics data-driven-design polymer-informatics
Python
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Other
•2•0•0•1•Updated Aug 1, 2024Aug 1, 2024
PSP
Public
PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
polymer structure-prediction vasp-poscar smiles-strings lammps-input oligomer initial-geometries autonomous-model-generator amorphous-model crystal-model
Jupyter Notebook
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MIT License
•13•32•3•1•Updated Jul 5, 2024Jul 5, 2024
PolymerSolarCellsML
Public
Code and data for building ML models and testing active learning strategies for polymer solar cells
Python
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MIT License
•2•0•0•0•Updated Mar 9, 2024Mar 9, 2024
enthalpy_ml_paper_code
Public
Jupyter notebooks used to run analysis for the enthalpy ml model
Jupyter Notebook
•0•1•0•0•Updated Aug 31, 2023Aug 31, 2023
polyga
Public
Python
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Other
•4•9•0•0•Updated Mar 31, 2023Mar 31, 2023
ionic_liquids_nn
Public
Python
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Other
•0•3•0•0•Updated Mar 31, 2023Mar 31, 2023
Polymer_informatics_beyond_homopolymers
Public
Code for the paper 'Polymer informatics Beyond Homopolymers'.
Jupyter Notebook
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Other
•0•5•0•0•Updated Mar 31, 2023Mar 31, 2023
LSE
Public
LSE = Linker SMILES Extractor. Return the SMILES strings of an input MOF's constituent linkers.
Python
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Other
•0•1•1•0•Updated Mar 23, 2023Mar 23, 2023