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Solid Harmonic Wavelet Scattering: Predicting Quantum Molecular Energy from Invariant Descriptors of 3D Electronic Densities
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Measured effects reported in the paper
| What was changed | Where | Measured | Effect |
|---|---|---|---|
| replace linear regression with bilinear regression on scattering invariants (ablation) | Solid harmonic scattering · QM7 | MAE (kcal/mol): 2.4 -> 1.2 | Helped |
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