14 citations · 31 across the 10 of their papers we have counts for
11 papers
Agentic-MatriBO: Capability-Compiled Agentic Bayesian Optimization for Materials and Chemical Design
Yu Zeng, Yuchuan Chen, Ziyue Zhang +5
Materials and chemical optimization must choose the next synthesis, characterization, or high-fidelity simulation from sequential observations under a limited budget. Large languag…
NOSE: Neural Olfactory-Semantic Embedding with Tri-Modal Orthogonal Contrastive Learning
Yanyi Su, Hongshuai Wang, Zhifeng Gao +1
Olfaction lies at the intersection of chemical structure, neural encoding, and linguistic perception, yet existing representation methods fail to fully capture this pathway. Curren…
Transfer learning discovery of molecular modulators for perovskite solar cells
Haoming Yan, Xinyu Chen, Yanran Wang +10
The discovery of effective molecular modulators is essential for advancing perovskite solar cells (PSCs), but the research process is hindered by the vastness of chemical space and…
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…
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…
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…
Uni-SMART: Universal Science Multimodal Analysis and Research Transformer
Hengxing Cai, Xiaochen Cai, Shuwen Yang +14
In scientific research and its application, scientific literature analysis is crucial as it allows researchers to build on the work of others. However, the fast growth of scientifi…
SciAssess: Benchmarking LLM Proficiency in Scientific Literature Analysis
Hengxing Cai, Xiaochen Cai, Junhan Chang +20
Recent breakthroughs in Large Language Models (LLMs) have revolutionized scientific literature analysis. However, existing benchmarks fail to adequately evaluate the proficiency of…
End-to-End Crystal Structure Prediction from Powder X-Ray Diffraction
Qingsi Lai, Fanjie Xu, Lin Yao +8
Powder X-ray diffraction (PXRD) is a prevalent technique in materials characterization. While the analysis of PXRD often requires extensive human manual intervention, and most auto…