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physics.chem-ph2025★ 1 cited
PropMolFlow: Property-Guided Molecule Generation with Geometry-Complete Flow Matching
Cheng Zeng, Jirui Jin, Connor Ambrose +7
Molecule generation is advancing rapidly in chemical discovery and drug design. Flow matching methods have recently set the state of the art (SOTA) in unconditional molecule genera…
physics.chem-ph2015★ 39 cited
Stress and heat flux for arbitrary multi-body potentials: A unified framework
Nikhil Chandra Admal, E. B. Tadmor
A two-step unified framework for the evaluation of continuum field expressions from molecular simulations for arbitrary interatomic potentials is presented. First, pointwise contin…