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bioplastic_design

Bioplastic Design using Multitask Deep Neural Networks

canonicalize_psmiles

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

copolymer_informatics

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

enthalpy_ml_paper_code

Jupyter notebooks used to run analysis for the enthalpy ml model

ionic_liquids_nn

lse

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

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

polybert

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

polyga

polygnn

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

polymer_in_solvent_solubility_modeling

polymer_informatics_beyond_homopolymers

Code for the paper 'Polymer informatics Beyond Homopolymers'.

polymer_information_extraction

polymer_knowledge_extraction

polymernen

Normalizing polymer named entities

polymersolarcellsml

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

polyverse

polyverse-structures

A python library to generate realistic, hypothetical polymers from known chemistry

promptdataextraction

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

psmiles

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

psp

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

sol_polygnn

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