2 papers
cond-mat.mtrl-sci2026
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…
cond-mat.soft2025
polyRETRO: a Language Model Approach to predict Polymerization Class and Monomer(s) for a Target Polymer
Sakshi Agarwal, Wei Xiong, Rampi Ramprasad
While machine learning has transformed polymer design by enabling rapid property prediction and candidate generation, translating these designs into experimentally realizable mater…