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README.md
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@@ -51,7 +51,7 @@ The AceFF1.1 dataset includes an additional 1 million conformations of molecules
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### Torsion scan
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AceFF1.1 has good results on Seller's et al torsion scan benchmark. Please see [3] for more details.
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### Wiggle150
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The table shows the results on the [Wiggle150](https://pubs.acs.org/doi/10.1021/acs.jctc.5c00015) benchmark. We include AIMNet2 and ANI-2x for comparison.
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@@ -67,7 +67,7 @@ The table shows the results on the [Wiggle150](https://pubs.acs.org/doi/10.1021/
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### Schrodinger ligands test set
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We create our own hold-out test set by labelling 650 ligands from the [schrodinger public binding free energy benchmark](https://github.com/schrodinger/public_binding_free_energy_benchmark) (Jacs, Merk, and charge_annhil sets) with AceFF DFT level of theory. We evaluate the Force MAE of the AceFF predictions.
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---
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| 51 |
### Torsion scan
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AceFF1.1 has good results on Seller's et al torsion scan benchmark. Please see [3] for more details.
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+

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| 55 |
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### Wiggle150
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The table shows the results on the [Wiggle150](https://pubs.acs.org/doi/10.1021/acs.jctc.5c00015) benchmark. We include AIMNet2 and ANI-2x for comparison.
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### Schrodinger ligands test set
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We create our own hold-out test set by labelling 650 ligands from the [schrodinger public binding free energy benchmark](https://github.com/schrodinger/public_binding_free_energy_benchmark) (Jacs, Merk, and charge_annhil sets) with AceFF DFT level of theory. We evaluate the Force MAE of the AceFF predictions.
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