33 citations · 37 across the 4 of their papers we have counts for
4 papers
ADMET-EvO: a self-evolving scientific agent for sustained research across heterogeneous tasks
Yiling Zhou, Yilin Wang, Jianmin Wang +8
Scientific agents can move beyond automated model building by using accumulated evidence to revise both their questions and experimental strategies. The challenge is sustaining thi…
EpiBench: Can LLMs Understand Epitopes for Antibody Drug Discovery?
Zirui Wang, Jiaqi Wang, Qinghan Wang +4
Epitopes determine where antibodies bind antigens and shape downstream therapeutic properties such as functional blockade and escape resistance, making epitope understanding centra…
Molecular Dynamics and Machine Learning Unlock Possibilities in Beauty Design -- A Perspective
Yuzhi Xu, Haowei Ni, Qinhui Gao +10
Computational molecular design -- the endeavor to design molecules, with various missions, aided by machine learning and molecular dynamics approaches, has been widely applied to c…
On the design space between molecular mechanics and machine learning force fields
Yuanqing Wang, Kenichiro Takaba, Michael S. Chen +14
A force field as accurate as quantum mechanics (QM) and as fast as molecular mechanics (MM), with which one can simulate a biomolecular system efficiently enough and meaningfully e…