58 citations · 115 across the 17 of their papers we have counts for
10 papers · 1 filter
HORM: A Large Scale Molecular Hessian Database for Optimizing Reactive Machine Learning Interatomic Potentials
Taoyong Cui, Yunhong Han, Haojun Jia +2
Transition state (TS) characterization is central to computational reaction modeling, yet conventional approaches depend on expensive density functional theory (DFT) calculations,…
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…
Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model
Chenru Duan, Yuanqi Du, Haojun Jia +1
Transition state (TS) search is key in chemistry for elucidating reaction mechanisms and exploring reaction networks. The search for accurate 3D TS structures, however, requires nu…
Low-cost machine learning approach to the prediction of transition metal phosphor excited state properties
Gianmarco Terrones, Chenru Duan, Aditya Nandy +1
Photoactive iridium complexes are of broad interest due to their applications ranging from lighting to photocatalysis. However, the excited state property prediction of these compl…
Active Learning Exploration of Transition Metal Complexes to Discover Method-Insensitive and Synthetically Accessible Chromophores
Chenru Duan, Aditya Nandy, Gianmarco Terrones +2
Transition metal chromophores with earth-abundant transition metals are an important design target for their applications in lighting and non-toxic bioimaging, but their design is…
Ligand additivity relationships enable efficient exploration of transition metal chemical space
Naveen Arunachalam, Stefan Gugler, Michael G. Taylor +7
To accelerate exploration of chemical space, it is necessary to identify the compounds that will provide the most additional information or value. A large-scale analysis of mononuc…