Computational Chemistry | Quantum Chemistry Machine Learning Accelerates Precise Excited-State Potential Energy Surface Calculations on a Quantum Computer. July 1, 2024
Computational Chemistry | Quantum Chemistry Softmax parameterization of the occupation numbers for natural orbital functionals based on electron pairing approaches. June 26, 2024
Molecular Research | Quantum Chemistry Overcoming the barrier of orbital-free density functional theory for molecular systems using deep learning. March 12, 2024
Chemistry | Quantum Chemistry Nuclear Quantum Effects in Hydroxide Hydrate Along the H-Bond Bifurcation Pathway. February 23, 2024
Chemistry | Green Chemistry | Quantum Chemistry Unveiling CO capture in tailorable green neoteric solvents: An ensemble learning approach informed by quantum chemistry. February 20, 2024
Quantum Chemistry Employing neural density functionals to generate potential energy surfaces. February 10, 2024
Chemical Engineering | Machine Learning | Quantum Chemistry Reinforcement Learning for Traversing Chemical Structure Space: Optimizing Transition States and Minimum Energy Paths of Molecules. January 3, 2024
Quantum Chemistry Deep-Learning Approach for the Atomic Configuration Interaction Problem on Large Basis Sets. October 13, 2023
Chemistry | Quantum Chemistry Treating Semiempirical Hamiltonians as Flexible Machine Learning Models Yields Accurate and Interpretable Results. September 14, 2023
Materials Science | Quantum Chemistry Graph-EAM: An Interpretable and Efficient Graph Neural Network Potential Framework. August 15, 2023
Chemistry | Quantum Chemistry Low-Data Deep Quantum Chemical Learning for Accurate MP2 and Coupled-Cluster Correlations. July 28, 2023
Machine Learning | Quantum Chemistry Machine-Learned Electronically Excited States with the MolOrbImage Generated from the Molecular Ground State. February 14, 2023