Ramprasad Group

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.

psmiles

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

polymer_information_extraction

polymer_knowledge_extraction

canonicalize_psmiles

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

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

copolymer_informatics

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

polyga

polymerNEN

Normalizing polymer named entities

Polymer_informatics_beyond_homopolymers

Code for the paper 'Polymer informatics Beyond Homopolymers'.

bioplastic_design

Bioplastic Design using Multitask Deep Neural Networks

ionic_liquids_nn

enthalpy_ml_paper_code

Jupyter notebooks used to run analysis for the enthalpy ml model

LSE

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

polymer_in_solvent_solubility_modeling

PolymerSolarCellsML

Code and data for building ML models and testing active learning strategies for polymer solar cells

polyVERSE

polyverse-structures

PromptDataExtraction

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

sol_polygnn