132 citations · 132 across the 2 of their papers we have counts for
3 papers
physics.chem-ph2026
Reaction-Transformation-Aware Flow Matching for Generalizable Transition State Generation
Kaipeng Zeng, Wenxi Zhai, Shengrui Xu +5
Transition-state (TS) structures define the energetic barriers and mechanistic pathways of elementary chemical reactions, yet their identification remains computationally demanding…
physics.chem-ph2026
Vib2Conf: AI-driven discrimination of molecular conformations from vibrational spectra
Xin-Yu Lu, De-Yi Lin, Tong Zhu +3
Retrieving or generating two-dimensional molecular structures on the basis of vibrational spectra has been well demonstrated via deep learning models. However, deciphering three-di…
physics.chem-ph2023★ 132 cited
DPA-2: a large atomic model as a multi-task learner
Duo Zhang, Xinzijian Liu, Xiangyu Zhang +40
The rapid advancements in artificial intelligence (AI) are catalyzing transformative changes in atomic modeling, simulation, and design. AI-driven potential energy models have demo…