2 citations · 6 across the 8 of their papers we have counts for
8 papers
Advancing Ligand-based Virtual Screening and Molecular Generation with Pretrained Molecular Embedding Distance
Shiyun Wa, Yifei Wang, Simone Sciabola +1
Molecular similarity plays a central role in ligand-based drug discovery, such as virtual screening, analog searching, and goal-directed molecular generation. However, traditional…
Cross-Modality Controlled Molecule Generation with Diffusion Language Model
Yunzhe Zhang, Yifei Wang, Khanh Vinh Nguyen +1
The increasing variety of molecular data creates a need for generative models that can flexibly incorporate heterogeneous constraints across modalities. However, existing SMILES-ba…
Advancing Drug Discovery with Enhanced Chemical Understanding via Asymmetric Contrastive Multimodal Learning
Yifei Wang, Yunrui Li, Lin Liu +2
The versatility of multimodal deep learning holds tremendous promise for advancing scientific research and practical applications. As this field continues to evolve, the collective…
A Machine Learning Approach to Robustly Determine Director Fields and Analyze Defects in Active Nematics
Yunrui Li, Zahra Zarei, Phu N. Tran +5
Active nematics are dense systems of rodlike particles that consume energy to drive motion at the level of the individual particles. They exist in natural systems like biological t…
Counterpart Fairness -- Addressing Systematic between-group Differences in Fairness Evaluation
Yifei Wang, Zhengyang Zhou, Liqin Wang +4
When using machine learning to aid decision-making, it is critical to ensure that an algorithmic decision is fair and does not discriminate against specific individuals/groups, par…
Motif-based Graph Representation Learning with Application to Chemical Molecules
Yifei Wang, Shiyang Chen, Guobin Chen +3
This work considers the task of representation learning on the attributed relational graph (ARG). Both the nodes and edges in an ARG are associated with attributes/features allowin…
Knowledgebra: An Algebraic Learning Framework for Knowledge Graph
Tong Yang, Yifei Wang, Long Sha +2
Knowledge graph (KG) representation learning aims to encode entities and relations into dense continuous vector spaces such that knowledge contained in a dataset could be consisten…
Predicting the Stereoselectivity of Chemical Transformations by Machine Learning
Justin Li, Dakang Zhang, Yifei Wang +3
Stereoselective reactions (both chemical and enzymatic reactions) have been essential for origin of life, evolution, human biology and medicine. Since late 1960s, there have been n…