3 citations · 4 across the 4 of their papers we have counts for
7 papers
3D Molecular Representation Learning for Organic Mixtures: Viscosity and Density Prediction
Haicheng Qu, Yanyi Su, Ning Wang +4
The viscosity and density of organic mixtures are essential properties for designing lubricants, solvents, and heat transfer fluids. In engineering practice, formulating a function…
Mos-Gen: A Generative Molecular Framework for Mosquito Insecticide Design
Lina Wang, Yaning Cui, Zhifeng Gao +2
Mosquito-borne infectious diseases cause more than 700000 deaths worldwide each year. The long-term use of conventional chemical insecticides has induced serious resistance problem…
A Conformation-Centric Generative Foundation Model for Linear Polymer Modeling and Design
Fanmeng Wang, Ruochao Wang, Shan Mei +5
Linear polymers, macromolecules formed from monomers covalently bonded into continuous chains, underpin countless technologies and are indispensable to modern life. While deep lear…
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…
High-Accuracy Physical Property Prediction for Organics via Molecular Representation Learning: Bridging Data to Discovery
Qi Ou, Hongshuai Wang, Minyang Zhuang +4
The ongoing energy crisis has underscored the urgent need for energy-efficient materials with high energy utilization efficiency, prompting a surge in research into organic compoun…
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…