6 citations · 6 across the 4 of their papers we have counts for
4 papers
Deciphering Scientific Reasoning Steps from Outcome Data for Molecule Optimization
Zequn Liu, Kehan Wu, Shufang Xie +5
Emerging reasoning models hold promise for automating scientific discovery. However, their training is hindered by a critical supervision gap: experimental outcomes are abundant, w…
Seeking Flat Minima over Diverse Surrogates for Improved Adversarial Transferability: A Theoretical Framework and Algorithmic Instantiation
Meixi Zheng, Kehan Wu, Yanbo Fan +2
The transfer-based black-box adversarial attack setting poses the challenge of crafting an adversarial example (AE) on known surrogate models that remain effective against unseen t…
BioT5: Enriching Cross-modal Integration in Biology with Chemical Knowledge and Natural Language Associations
Qizhi Pei, Wei Zhang, Jinhua Zhu +5
Recent advancements in biological research leverage the integration of molecules, proteins, and natural language to enhance drug discovery. However, current models exhibit several…
Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design
Kehan Wu, Yingce Xia, Yang Fan +7
Structure-based drug design is drawing growing attentions in computer-aided drug discovery. Compared with the virtual screening approach where a pre-defined library of compounds ar…