5 citations · 14 across the 14 of their papers we have counts for
6 papers · 1 filter
Equivariant Neural Primal-Dual Assignment for Maximum Common Edge Subgraphs
Jiaqing Xie, Yanchao Li, Zhuo Yang +3
Maximum common edge subgraph (MCES) matching finds a partial vertex correspondence between two labeled graphs that preserves as many labeled edges as possible. Molecular similarity…
Disagree to Accelerate: Closing the Loop on Diffusion Feature Forecasts
Yanchao Li, Jiaqing Xie, Ben Gao +6
Training-free feature forecasting accelerates diffusion sampling by predicting features at skipped denoising steps. Recent work has mainly focused on designing stronger forecasters…
MolGVR: A Chemistry-Grounded Framework for Text-to-Molecule Generation
Qian Tan, Xuanyu Zhu, Lei Jiang +3
Text-to-molecule generation is typically formulated as a one-shot sequence generation problem, where a model directly maps target descriptions to molecular representations. However…
SpectrumWorld: Artificial Intelligence Foundation for Spectroscopy
Zhuo Yang, Jiaqing Xie, Shuaike Shen +13
Deep learning holds immense promise for spectroscopy, yet research and evaluation in this emerging field often lack standardized formulations. To address this issue, we introduce S…
SpecMol: A Spectroscopy-Grounded Foundation Model for Multi-Task Molecular Learning
Shuaike Shen, Jiaqing Xie, Zhuo Yang +6
Large language models have emerged as transformative tools in molecular science, demonstrating remarkable potential in molecular property prediction and de novo molecular design. H…
TrialBench: Multi-Modal Artificial Intelligence-Ready Clinical Trial Datasets
Jintai Chen, Yaojun Hu, Mingchen Cai +13
Clinical trials are pivotal for developing new medical treatments but typically carry risks such as patient mortality and enrollment failure that waste immense efforts spanning ove…