519 citations · 2.4k across the 44 of their papers we have counts for
44 papers
MSQA: Benchmarking LLMs on Graduate-Level Materials Science Reasoning and Knowledge
Jerry Junyang Cheung, Shiyao Shen, Yuchen Zhuang +3
Despite recent advances in large language models (LLMs) for materials science, there is a lack of benchmarks for evaluating their domain-specific knowledge and complex reasoning ab…
LLM-Augmented Chemical Synthesis and Design Decision Programs
Haorui Wang, Jeff Guo, Lingkai Kong +4
Retrosynthesis, the process of breaking down a target molecule into simpler precursors through a series of valid reactions, stands at the core of organic chemistry and drug develop…
polyGen: A Learning Framework for Atomic-level Polymer Structure Generation
Ayush Jain, Rampi Ramprasad
Synthetic polymeric materials underpin fundamental technologies in the energy, electronics, consumer goods, and medical sectors, yet their development still suffers from prolonged…
Polymer Composites Informatics for Flammability, Thermal, Mechanical and Electrical Property Predictions
Huan Tran, Chiho Kim, Rishi Gurnani +8
Polymer composite performance depends significantly on the polymer matrix, additives, processing conditions, and measurement setups. Traditional physics-based optimization methods…
An Informatics Framework for the Design of Sustainable, Chemically Recyclable, Synthetically-Accessible and Durable Polymers
Joseph Kern, Yongliang Su, Will Gutekunst +1
We present a novel approach to design durable and chemically recyclable ring-opening polymerization (ROP) class polymers. This approach employs digital reactions using virtual forw…
A Physics-Enforced Neural Network to Predict Polymer Melt Viscosity
Ayush Jain, Rishi Gurnani, Arunkumar Rajan +2
Achieving superior polymeric components through additive manufacturing (AM) relies on precise control of rheology. One key rheological property particularly relevant to AM is melt…