70 citations · 125 across the 6 of their papers we have counts for
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physics.chem-ph2025★ 70 cited
The Open Molecules 2025 (OMol25) Dataset, Evaluations, and Models
Daniel S. Levine, Muhammed Shuaibi, Evan Walter Clark Spotte-Smith +20
Machine learning (ML) models hold the promise of transforming atomic simulations by delivering quantum chemical accuracy at a fraction of the computational cost. Realization of thi…
physics.chem-ph2025
Strain Problems got you in a Twist? Try StrainRelief: A Quantum-Accurate Tool for Ligand Strain Calculations
Ewan R. S. Wallace, Nathan C. Frey, Joshua A. Rackers
Ligand strain energy, the energy difference between the bound and unbound conformations of a ligand, is an important component of structure-based small molecule drug design. A larg…