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physics.chem-ph2026
Machine Learning the Complete Active-Space Wavefunction Reconstruction
Aniruddha Seal, Bhavnesh Jangid, Helen S. Clifford +2
Machine-learned interatomic potentials enable multireference-quality reaction dynamics but do not retain the electronic structure underlying the predicted energies and forces. Reco…
physics.chem-ph2026
Quantum-accurate atomistic modeling of enzyme catalysis using a machine learned potential
Meng Gao, Armin Shayesteh Zadeh, Aniruddha Seal +10
Electronic rearrangements associated with bond forming/breaking in catalytic enzymes require quantum mechanical (QM) treatment beyond classical molecular mechanics (MM). Hybrid QM/…