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cs.LG2025
MolReasoner: Toward Effective and Interpretable Reasoning for Molecular LLMs
Guojiang Zhao, Zixiang Lu, Yutang Ge +13
Large Language Models (LLMs) have shown impressive performance across various domains, but their ability to perform molecular reasoning remains underexplored. Existing methods most…
cond-mat.str-el2025★ 5 cited
Implementing advanced trial wave functions in fermion quantum Monte Carlo via stochastic sampling
Zhi-Yu Xiao, Zixiang Lu, Yixiao Chen +2
We introduce an efficient approach to implement correlated many-body trial wave functions in auxiliary-field quantum Monte Carlo (AFQMC). To control the sign/phase problem in AFQMC…