3 papers
cs.LG2026
SupraBench: A Benchmark for Supramolecular Chemistry
Tianyi Ma, Yijun Ma, Zehong Wang +6
Supramolecular chemistry, which includes the study of non-covalent host-guest assemblies, has advanced various applications. However, designing host-guest systems remains time-cons…
cs.AI2026
MDForge: Agentic Molecular Dynamics Pipeline Design under Sparse Simulator Feedback
Zehong Wang, Yijun Ma, Connor R. Schmidt +7
Molecular dynamics (MD) is the canonical in-silico method for atomistic molecular science, simulating molecular behavior from first-principle physics. Designing an MD pipeline for…
cs.CL2025
LLMs4All: A Review of Large Language Models Across Academic Disciplines
Yanfang Ye, Zheyuan Zhang, Tianyi Ma +26
Cutting-edge Artificial Intelligence (AI) techniques keep reshaping our view of the world. For example, Large Language Models (LLMs) based applications such as ChatGPT have shown t…