Fix references
Browse files
README.md
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@@ -185,32 +185,31 @@ The following data is included in our training set:
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The reference energies were obtained from literature.
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**NCI-Atlas**
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: Five datasets from the [NCI-Atlas collection of non-covalent
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interactions](http://www.nciatlas.org/):
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**GDB9**
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: The graph data base with up to non-hydrogen atoms computed at
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W1-F12 level of theory from [Karton 2025][karton2025].
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**BH9**
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: Reactions and barrier heights from [Prasad et
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The data set was filtered for systems with up to ten
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non-hydrogen atoms.
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**NCIBLIND**
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: Data set of non-covalent dissociation curves from [Taylor et
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**Water2510**
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: Data set of the potential energy surface of the water
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@@ -282,26 +281,26 @@ The model checkpoints have ~385k trainable parameters.
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We have evaluated our functional on several different benchmark sets:
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1. W4-17. A diverse and highly accurate dataset of atomization
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energies from [Karton et
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2. Transition metal data sets including
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MOR41 from [Dohm et
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ROST61 from [Maurer et
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MOBH35 from [Semidalas et
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3dTMV from [Neugebauer et
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CuAgAu83 from [Chan 2019][chan2019],
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DAPd from [
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3d4dIPSS, TMB11, and TMD10 from [Liang et
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3. GMTKN55. A diverse and highly accurate dataset of general main-group
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thermochemistry, kinetics, and noncovalent
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interactions from [Goerigk et
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4. Geometry optimization datasets: (a) CCse21, equilibrium structures,
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bond lengths, and bond angles from [Piccardo et
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(b) HMGB11, equilibrium structures and bond
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lengths from [Grimme et
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(c) LMGB35, equilibrium structures and bond lengths
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from [Grimme et
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(d) W4-11-GEOM, equilibrium structures, bond
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lengths, and bond angles.
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5. The dipole benchmark dataset from [Hait et al. 2018][hait2018]
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6. Conformer search benchmark dataset of 22 molecules spanning 24 to
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176 atoms, used for cost-scaling analysis, from
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The reference energies were obtained from literature.
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**NCI-Atlas**
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|
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: Five datasets from the [NCI-Atlas collection of non-covalent
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interactions](http://www.nciatlas.org/):
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- [D442x10](http://www.nciatlas.org/D442x10.html), dissociation
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curves for dispersion-bound van der Waals complexes
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- [SH250x10](http://www.nciatlas.org/SH250.html), dissociation
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curves for sigma-hole-bound van der Waals complexes
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- [R739x5](http://www.nciatlas.org/R739.html), compressed van der
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Waals complexes
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- [HB300SPXx10](http://www.nciatlas.org/HB300SPX.html), dissociation
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curves for hydrogen-bound van der Waals complexes
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- [IHB100x10](http://www.nciatlas.org/IHB100.html), dissociation
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curves for ionic hydrogen-bound van der Waals complexes
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**GDB9**
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: The graph data base with up to non-hydrogen atoms computed at
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W1-F12 level of theory from [Karton 2025][karton2025].
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**BH9**
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: Reactions and barrier heights from [Prasad et al. 2021][prasad2021]
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The data set was filtered for systems with up to ten
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non-hydrogen atoms.
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**NCIBLIND**
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: Data set of non-covalent dissociation curves from [Taylor et al. 2016][taylor2016].
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**Water2510**
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: Data set of the potential energy surface of the water
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|
| 281 |
We have evaluated our functional on several different benchmark sets:
|
| 282 |
|
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1. W4-17. A diverse and highly accurate dataset of atomization
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| 284 |
+
energies from [Karton et al. 2017][karton2017]
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| 285 |
2. Transition metal data sets including
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| 286 |
+
MOR41 from [Dohm et al. 2018][dohm2018],
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| 287 |
+
ROST61 from [Maurer et al. 2021][maurer2021],
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+
MOBH35 from [Semidalas et al. 2022][semidalas2022],
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+
3dTMV from [Neugebauer et al. 2023][neugebauer2023],
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CuAgAu83 from [Chan 2019][chan2019],
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+
DAPd from [Chan et al. 2020][dapd2020],
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+
3d4dIPSS, TMB11, and TMD10 from [Liang et al. 2025][liang2025]
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3. GMTKN55. A diverse and highly accurate dataset of general main-group
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| 294 |
thermochemistry, kinetics, and noncovalent
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| 295 |
+
interactions from [Goerigk et al. 2017][goerigk2017]
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4. Geometry optimization datasets: (a) CCse21, equilibrium structures,
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+
bond lengths, and bond angles from [Piccardo et al. 2015][piccardo2015];
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(b) HMGB11, equilibrium structures and bond
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lengths from [Grimme et al. 2015][grimme2015];
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(c) LMGB35, equilibrium structures and bond lengths
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from [Grimme et al. 2015][grimme2015]; and
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(d) W4-11-GEOM, equilibrium structures, bond
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lengths, and bond angles from [Karton et al. 2011][karton2011].
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5. The dipole benchmark dataset from [Hait et al. 2018][hait2018]
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6. Conformer search benchmark dataset of 22 molecules spanning 24 to
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176 atoms, used for cost-scaling analysis, from
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