125 citations · 139 across the 4 of their papers we have counts for
5 papers
PharmAgent: Constraint-Aware Search with Frozen Language Models for Molecular Optimization
Nihui Shao, Guanxing Chen, Jilong Shi +6
Molecular optimization must improve target activity and satisfy developability constraints within limited evaluation budgets. Classical methods require tailored rules or training t…
Scalable Crystal Structure Relaxation Using an Iteration-Free Deep Generative Model with Uncertainty Quantification
Ziduo Yang, Yi-Ming Zhao, Xian Wang +6
In computational molecular and materials science, determining equilibrium structures is the crucial first step for accurate subsequent property calculations. However, the recent di…
Lightweight equivariant model for efficient machine learning interatomic potentials
Ziduo Yang, Xian Wang, Yifan Li +3
In modern computational materials science, deep learning has shown the capability to predict interatomic potentials, thereby supporting and accelerating conventional simulations. H…
MedAugment: Universal Automatic Data Augmentation Plug-in for Medical Image Analysis
Zhaoshan Liu, Qiujie Lv, Yifan Li +2
Data augmentation (DA) has been widely leveraged in computer vision to alleviate data shortage, while its application in medical imaging faces multiple challenges. The prevalent DA…
Recent Progress in Transformer-based Medical Image Analysis
Zhaoshan Liu, Qiujie Lv, Ziduo Yang +3
The transformer is primarily used in the field of natural language processing. Recently, it has been adopted and shows promise in the computer vision (CV) field. Medical image anal…