5 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…
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…
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…