13 citations · 19 across the 10 of their papers we have counts for
14 papers
A roadmap for polymer informatics super-intelligence
Akhlak Mahmood, Janhavi Nistane, Huan Tran +2
Polymer informatics has matured from isolated property-prediction studies into an integrated discipline that couples data, models, and decision-making across the polymer design cyc…
SALSA: Semi-Autonomous Literature Summarization Assistant
William Schertzer, Sonakshi Gupta, Rampi Ramprasad
SALSA (Semi-Autonomous Literature Summarization Assistant) is an open- source, human-in-the-loop platform for extracting structured scientific datasets from multimodal literature s…
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…
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…
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…
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…
AI-assisted design of chemically recyclable polymers for food packaging
Brandon K. Phan, Chiho Kim, Janhavi Nistane +9
Polymer packaging plays a crucial role in food preservation but poses major challenges in recycling and environmental persistence. To address the need for sustainable, high-perform…
AI-Driven Design of poly(ethylene terephthalate)-replacement copolymers
Chiho Kim, Wei Xiong, Akhlak Mahmood +2
Poly(ethylene terephthalate) (PET), a widely used thermoplastic in packaging, textiles, and engineering applications, is valued for its strength, clarity, and chemical resistance.…
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…
AI-Assisted Physics-Informed Predictions of Degradation Behavior of Polymeric Anion Exchange Membranes
William Schertzer, Mohamed Al Otmi, Janani Sampath +2
The global transition to hydrogen-based energy infrastructures faces significant hurdles. Chief among these are the high costs and sustainability issues associated with acid-based…
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…