22 citations · 58 across the 6 of their papers we have counts for
7 papers
A Synthetically-accessible Universe of Chemically Recyclable Polymers
Anagha Savit, Wei Xiong, Harikrishna Sahu +3
Polymers synthesized via ring-opening polymerization (ROP) of cyclic monomers represent an important class of materials due to their chemical recyclability and possible insertion i…
On-the-Fly Machine-Learned Force Fields for High-Fidelity Polymer Glass Transition Simulations
Ashutosh Srivastava, Sakshi Agarwal, Shivank Shukla +2
Predicting polymer glass transition temperatures (Tg) with first-principles fidelity has long remained out of reach, as cooling multi-thousand-atom systems over a broad temperature…
An Encoder-Decoder Foundation Chemical Language Model for Generative Polymer Design
Harikrishna Sahu, Wei Xiong, Anagha Savit +2
Traditional machine learning has advanced polymer discovery, yet direct generation of chemically valid and synthesizable polymers without exhaustive enumeration remains a challenge…
Benchmarking Large Language Models for Polymer Property Predictions
Sonakshi Gupta, Akhlak Mahmood, Shivank Shukla +1
Machine learning has revolutionized polymer science by enabling rapid property prediction and generative design. Large language models (LLMs) offer further opportunities in polymer…
polyBART: A Chemical Linguist for Polymer Property Prediction and Generative Design
Anagha Savit, Harikrishna Sahu, Shivank Shukla +2
Designing polymers for targeted applications and accurately predicting their properties is a key challenge in materials science owing to the vast and complex polymer chemical space…
Polymer Informatics Beyond Homopolymers
Shivank S. Shukla, Christopher Kuenneth, Rampi Ramprasad
Polymers are diverse and versatile materials that have met a wide range of material application demands. They come in several flavors and architectures, e.g., homopolymers, copolym…
Informatics-Driven Selection of Polymers for Fuel-Cell Applications
Huan Tran, Kuan-Hsuan Shen, Shivank Shukla +2
Modern fuel cell technologies use Nafion as the material of choice for the proton exchange membrane (PEM) and as the binding material (ionomer), used to assemble the catalyst layer…