most citedTowards a Unified Benchmark and Framework for Deep Learning-Based Prediction of Nuclear Magnetic Resonance Chemical Shifts

1 citations · 1 across the 2 of their papers we have counts for

collaborators

3 papers

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.soft2025

PolyConf: Unlocking Polymer Conformation Generation through Hierarchical Generative Models

Fanmeng Wang, Wentao Guo, Qi Ou +4

Polymer conformation generation is a critical task that enables atomic-level studies of diverse polymer materials. While significant advances have been made in designing conformati…

physics.comp-ph2024★ 1 cited

Towards a Unified Benchmark and Framework for Deep Learning-Based Prediction of Nuclear Magnetic Resonance Chemical Shifts

Fanjie Xu, Wentao Guo, Feng Wang +8

The study of structure-spectrum relationships is essential for spectral interpretation, impacting structural elucidation and material design. Predicting spectra from molecular stru…