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Baseline methods using just QM force fields generate fragmented molecules. Relaxing using quantum mechanical (QM) forces, i.e., doing AIRSS exactly, leads to small, fragmented molecules. Using a linear baseline which mixes QM energy (EQM) with a harmonic restorative potential (Eharmonic) results in larger but high-energy molecules. is a unitless generation coordinate, which progresses from = 1 at the start to = 0 at the end of a generation. AIRSS = ab initio random structure search.

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