12 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…
Load-dependent Hardness Prediction for Materials using Machine Learning
Madhubanti Mukherjee, Rampi Ramprasad, Harikrishna Sahu
Superhard materials are critical for wear-resistant and high-stress applications. Conventional approaches correlating hardness with elastic moduli derived from DFT calculations ena…
Retrieval Augmented Generation of Literature-derived Polymer Knowledge: The Example of a Biodegradable Polymer Expert System
Sonakshi Gupta, Akhlak Mahmood, Wei Xiong +1
Polymer literature contains a large and growing body of experimental knowledge, yet much of it is buried in unstructured text and inconsistent terminology, making systematic retrie…
Accelerated design of proton exchange membranes for green hydrogen production with artificial intelligence
Huan Tran, Akhlak Mahmood, Harshal Chaudhari +5
Water electrolysis is an eco-friendly method for hydrogen production that has reached significant levels of technological maturity. Among commercialized water-electrolysis technolo…
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…