most citedLearning from the electronic structure of molecules across the periodic table

2 citations · 4 across the 3 of their papers we have counts for

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physics.chem-ph2025★ 1 cited

Enhancing Diffusion-Based Sampling with Molecular Collective Variables

Juno Nam, Bálint Máté, Artur P. Toshev +6

Diffusion-based samplers learn to sample complex, high-dimensional distributions using energies or log densities alone, without training data. Yet, they remain impractical for mole…

physics.chem-ph2025★ 2 cited

Learning from the electronic structure of molecules across the periodic table

Manasa Kaniselvan, Benjamin Kurt Miller, Meng Gao +2

Machine-Learned Interatomic Potentials (MLIPs) require vast amounts of atomic structure data to learn forces and energies, and their performance continues to improve with training…