13 citations · 29 across the 10 of their papers we have counts for
4 papers · 1 filter
A Priori Sampling of Transition States with Guided Diffusion
Hyukjun Lim, Soojung Yang, Lucas Pinède +3
Transition states, the first-order saddle points on the potential energy surfaces, govern the kinetics and mechanisms of chemical reactions and conformational changes. Locating the…
Building-Block Aware Generative Modeling for 3D Crystals of Metal Organic Frameworks
Chenru Duan, Aditya Nandy, Sizhan Liu +5
Metal-organic frameworks (MOFs) marry inorganic nodes, organic edges, and topological nets into programmable porous crystals, yet their astronomical design space defies brute-force…
Generative Design of Functional Metal Complexes Utilizing the Internal Knowledge of Large Language Models
Jieyu Lu, Zhangde Song, Qiyuan Zhao +4
Designing functional transition metal complexes (TMCs) faces challenges due to the vast search space of metals and ligands, requiring efficient optimization strategies. Traditional…
React-OT: Optimal Transport for Generating Transition State in Chemical Reactions
Chenru Duan, Guan-Horng Liu, Yuanqi Du +6
Transition states (TSs) are transient structures that are key in understanding reaction mechanisms and designing catalysts but challenging to be captured in experiments. Alternativ…