8 citations · 20 across the 21 of their papers we have counts for
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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…
physics.chem-ph2024★ 2 cited
Uni-ELF: A Multi-Level Representation Learning Framework for Electrolyte Formulation Design
Boshen Zeng, Sian Chen, Xinxin Liu +7
Advancements in lithium battery technology heavily rely on the design and engineering of electrolytes. However, current schemes for molecular design and recipe optimization of elec…
cs.LG2024★ 8 cited
Uni-Mol2: Exploring Molecular Pretraining Model at Scale
Xiaohong Ji, Zhen Wang, Zhifeng Gao +4
In recent years, pretraining models have made significant advancements in the fields of natural language processing (NLP), computer vision (CV), and life sciences. The significant…