Ramprasad-Group/copolymer_informatics

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Ramprasad-Group/copolymer_informatics

Ramprasad-Group

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Code for the paper Copolymer Informatics with Multi-Task Deep Neural Networks

polyBERT

polyBERT: A chemical language model to enable fully machine-driven ultrafast polymer informatics

polygnn

polyGNN is a Python library to automate ML model training for polymer informatics.

PSP

PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.

Jupyter Notebook

psmiles

Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint

Jupyter Notebook

polymer_knowledge_extraction

Jupyter Notebook

Polymer-Molecular-Dynamics

Perform high-throughput polymer molecular dynamics simulations with ease

canonicalize_psmiles

Tool for the canonicalization of Polymer SMILES (P🙂) strings

Jupyter Notebook

polymer_information_extraction

ML-DFT

Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.

multi-task-learning

NNMDKit

Automated generation of LAMMPS data and input files for polymer neural network molecular dynamics simulations

polyga

polymerNEN

Normalizing polymer named entities

Polymer_informatics_beyond_homopolymers

Code for the paper 'Polymer informatics Beyond Homopolymers'.

Jupyter Notebook

bioplastic_design

Bioplastic Design using Multitask Deep Neural Networks

Jupyter Notebook

polymer_in_solvent_solubility_modeling

Jupyter Notebook

ionic_liquids_nn

LSE

LSE = Linker SMILES Extractor. Return the SMILES strings of an input MOF's constituent linkers.

enthalpy_ml_paper_code

Jupyter notebooks used to run analysis for the enthalpy ml model

Jupyter Notebook

polyVERSE

Polymer-Molecular-Dynamics-Database

Interactive interface for PMD database

PromptDataExtraction

Python module and scripts to run automated data extraction pipelines built using MaterialsBERT, GPT-3.5 and LlaMa 2 models.