3 papers
physics.chem-ph2026
COF26: A new on-top functional for multiconfiguration pair-density functional theory
Yuhao Chen, Donald G. Truhlar, Xiao He
Multiconfiguration pair-density functional theory (MC-PDFT) provides an efficient and accurate framework for computing electronic energies in strongly correlated molecular systems,…
cs.LG2025
Assay2Mol: large language model-based drug design using BioAssay context
Yifan Deng, Spencer S. Ericksen, Anthony Gitter
Scientific databases aggregate vast amounts of quantitative data alongside descriptive text. In biochemistry, molecule screening assays evaluate candidate molecules' functional res…
physics.chem-ph2025
MC-PDFT Nuclear Gradients and L-PDFT Energies with Meta and Hybrid Meta On-Top Functionals for Ground- and Excited-State Geometry Optimization and Vertical Excitation Energies
Matthew R. Hennefarth, Younghwan Kim, Bhavnesh Jangid +4
Multiconfiguration pair-density functional theory (MC-PDFT) is a post-MCSCF multireference electronic-structure method that explicitly models strong electron correlation, and linea…