Ramprasad Group

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

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

polygnn

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

polymer_information_extraction

polymer_knowledge_extraction

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.

Ramprasad-Group/polyBERT

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

Ramprasad-Group/polygnn

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

Ramprasad-Group/PSP

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

Ramprasad-Group/psmiles

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

Ramprasad-Group/polymer_knowledge_extraction

Ramprasad-Group/polymer_information_extraction

Ramprasad-Group/canonicalize_psmiles

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

Ramprasad-Group/ML-DFT

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

Ramprasad-Group/multi-task-learning

Ramprasad-Group/copolymer_informatics

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

Ramprasad-Group/polyga

Ramprasad-Group/polymerNEN

Normalizing polymer named entities

Ramprasad-Group/Polymer_informatics_beyond_homopolymers

Code for the paper 'Polymer informatics Beyond Homopolymers'.

Ramprasad-Group/bioplastic_design

Bioplastic Design using Multitask Deep Neural Networks

Ramprasad-Group/ionic_liquids_nn

Ramprasad-Group/enthalpy_ml_paper_code

Jupyter notebooks used to run analysis for the enthalpy ml model

Ramprasad-Group/LSE

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

Ramprasad-Group/polymer_in_solvent_solubility_modeling

Ramprasad-Group/PolymerSolarCellsML

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

Ramprasad-Group/polyVERSE

Ramprasad-Group/polyverse-structures

Ramprasad-Group/PromptDataExtraction

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

Ramprasad-Group/sol_polygnn