3 citations · 4 across the 4 of their papers we have counts for
4 papers
Autonomous Quantum Simulation through Large Language Model Agents
Weitang Li, Jiajun Ren, Lixue Cheng +1
We demonstrate that large language model (LLM) agents can autonomously perform tensor network simulations of quantum many-body systems, achieving approximately 90% success rate acr…
Scalable Machine Learning Force Fields for Macromolecular Systems Through Long-Range Aware Message Passing
Chu Wang, Lin Huang, Xinran Wei +4
Machine learning force fields (MLFFs) have revolutionized molecular simulations by providing quantum mechanical accuracy at the speed of molecular mechanical computations. However,…
SimPoly: Simulation of Polymers with Machine Learning Force Fields Derived from First Principles
Gregor N. C. Simm, Jean Hélie, Hannes Schulz +13
Polymers are a versatile class of materials with widespread industrial applications. Advanced computational tools could revolutionize their design, but their complex, multi-scale n…
Benchmarking foundation potentials against quantum chemistry methods for predicting molecular redox potentials
Yicheng Chen, Lixue Cheng, Yan Jing +1
Computational high-throughput virtual screening is essential for identifying redox-active molecules for sustainable applications such as electrochemical carbon capture. A primary c…