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[
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[
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[
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MD_9436855571093698995590801
| 2025-04-16T21:18:49 |
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PO_6362383806725083171707993
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|
MD_1086845055867124744315202
| null |
[
"ani1x-release_2288530",
"ANI-2x-wB97X-631Gd__natoms_013__ix_289451"
] |
[
"DS_rde4chkdmm18_0",
"DS_ko3rpzre7bea_0"
] | 2024-03-04T15:01:46 |
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CO_1006720385309213387719278
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ANI-1x
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[
"Justin S. Smith",
"Roman Zubatyuk",
"Benjamin Nebgen",
"Nicholas Lubbers",
"Kipton Barros",
"Adrian E. Roitberg",
"Olexandr Isayev",
"Sergei Tretiak"
] |
ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
|
[
"C",
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"N",
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ANI-1x__Smith-Zubatyuk-Nebgen-Lubbers-Barros-Roitberg-Isayev-Tretiak__DS_ko3rpzre7bea_0
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H4N2O
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Gaussian 09
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wB97x
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| null |
[]
| null | null | null | -5,088.101347 | null | 3.828593 | 2.281757 |
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MD_9436855571093698995590801
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PO_7396511463113222398101706
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|
MD_4012450908473235813682172
| null |
[
"ani1x-release_4879063",
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] |
[
"DS_rde4chkdmm18_0",
"DS_ko3rpzre7bea_0"
] | 2024-02-29T04:18:13 |
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CO_1007180662154829881126166
|
ANI-1x
|
[
"Justin S. Smith",
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"Benjamin Nebgen",
"Nicholas Lubbers",
"Kipton Barros",
"Adrian E. Roitberg",
"Olexandr Isayev",
"Sergei Tretiak"
] |
ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
|
[
"C",
"H",
"N",
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] | 4 | 308,645 | 308,645 | 5,229,919 | 0 | 308,645 | 0 | 308,645 | 0 | 308,645 | -11,328.635909 | 13,287,002.59656 | 0 | 2025-06-28T07:05:03 |
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10.60732/dd0270c8
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DS_ko3rpzre7bea_0
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ANI-1x__Smith-Zubatyuk-Nebgen-Lubbers-Barros-Roitberg-Isayev-Tretiak__DS_ko3rpzre7bea_0
|
C11H18N2O2
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C11H18N2O2
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A18B11C2D2
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Gaussian 09
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wB97x
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| null |
[]
| null | null | null | -18,765.912576 | null | 4.700006 | 1.728617 |
{"basis-set": "6-31G*", "hash": "9436855571093698995590801379497766820894303485636277187386990105620045765354417437700198739780875030510837747395743910271166224324612855568560640424154293", "id": "MD_9436855571093698995590801"}
|
MD_9436855571093698995590801
| 2025-04-16T22:30:46 |
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|
PO_4384462657982663979814880
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|
MD_8956836795296469577140338
| null |
[
"ani1x-release_150671",
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] |
[
"DS_rde4chkdmm18_0",
"DS_ko3rpzre7bea_0"
] | 2024-02-29T16:23:55 |
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|
CO_1007291824129088433000712
|
ANI-1x
|
[
"Justin S. Smith",
"Roman Zubatyuk",
"Benjamin Nebgen",
"Nicholas Lubbers",
"Kipton Barros",
"Adrian E. Roitberg",
"Olexandr Isayev",
"Sergei Tretiak"
] |
ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
|
[
"C",
"H",
"N",
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] | 4 | 308,645 | 308,645 | 5,229,919 | 0 | 308,645 | 0 | 308,645 | 0 | 308,645 | -11,328.635909 | 13,287,002.59656 | 0 | 2025-06-28T07:05:03 |
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MD_9436855571093698995590801
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[
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| null | null | null | -7,826.918845 | null | 15.576796 | 5.584889 |
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MD_9436855571093698995590801
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[
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[
"DS_rde4chkdmm18_0",
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CO_1007422056454847656512919
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ANI-1x
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[
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ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
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[]
| null | null | null | -15,554.26276 | null | 14.007578 | 5.748004 |
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MD_9436855571093698995590801
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MD_1086845055867124744315202
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[
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[
"DS_rde4chkdmm18_0",
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CO_1007947472535433939951254
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ANI-1x
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[
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"Benjamin Nebgen",
"Nicholas Lubbers",
"Kipton Barros",
"Adrian E. Roitberg",
"Olexandr Isayev",
"Sergei Tretiak"
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ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
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MD_9436855571093698995590801
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MD_1086845055867124744315202
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[
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"Olexandr Isayev",
"Sergei Tretiak"
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ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
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| null | null | null | -16,596.718523 | null | 48.518993 | 10.602583 |
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MD_9436855571093698995590801
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MD_1086845055867124744315202
| null |
[
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[
"DS_rde4chkdmm18_0",
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CO_1008969563635335061985708
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ANI-1x
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[
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"Nicholas Lubbers",
"Kipton Barros",
"Adrian E. Roitberg",
"Olexandr Isayev",
"Sergei Tretiak"
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ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
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C6H12
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[]
| null | null | null | -6,412.041265 | null | 11.157142 | 5.121478 |
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MD_9436855571093698995590801
| 2025-04-16T20:31:33 |
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MD_1086845055867124744315202
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[
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[
"DS_rde4chkdmm18_0",
"DS_ko3rpzre7bea_0"
] | 2024-03-04T14:11:22 |
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CO_1009374755553228906413601
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ANI-1x
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[
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"Nicholas Lubbers",
"Kipton Barros",
"Adrian E. Roitberg",
"Olexandr Isayev",
"Sergei Tretiak"
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|
[
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C6H11N3
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C6H11N3
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Gaussian 09
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wB97x
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| null |
[]
| null | null | null | -10,865.893688 | null | 3.160768 | 1.323838 |
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MD_9436855571093698995590801
| 2025-04-16T22:26:36 |
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MD_1067823045134621667525468
| null |
[
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[
"DS_rde4chkdmm18_0",
"DS_ko3rpzre7bea_0"
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CO_1010950514317230968004933
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ANI-1x
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[
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"Nicholas Lubbers",
"Kipton Barros",
"Adrian E. Roitberg",
"Olexandr Isayev",
"Sergei Tretiak"
] |
ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
|
[
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DS_ko3rpzre7bea_0
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ANI-1x__Smith-Zubatyuk-Nebgen-Lubbers-Barros-Roitberg-Isayev-Tretiak__DS_ko3rpzre7bea_0
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C9H11NO3
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C9H11NO3
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Gaussian 09
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wB97x
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| null |
[]
| null | null | null | -17,127.727425 | null | 16.366201 | 6.813393 |
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MD_9436855571093698995590801
| 2025-04-16T20:45:12 |
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MD_1086845055867124744315202
| null |
[
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[
"DS_rde4chkdmm18_0",
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CO_1016845351044926338500145
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ANI-1x
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[
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MD_1402670677598446723235083
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[
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CO_1024977405146916915154188
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ANI-1x
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"Kipton Barros",
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"Olexandr Isayev",
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C6H10N2O
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| null | null | null | -11,403.487619 | null | 9.053251 | 5.031635 |
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MD_9436855571093698995590801
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[
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[
"DS_rde4chkdmm18_0",
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CO_1025191598898749288520218
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ANI-1x
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[
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"Nicholas Lubbers",
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"Adrian E. Roitberg",
"Olexandr Isayev",
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DS_ko3rpzre7bea_0
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ANI-1x__Smith-Zubatyuk-Nebgen-Lubbers-Barros-Roitberg-Isayev-Tretiak__DS_ko3rpzre7bea_0
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C2H5NO2
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C2H5NO2
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| null | null | null | -7,731.553259 | null | 13.160833 | 4.845488 |
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MD_9436855571093698995590801
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MD_1086845055867124744315202
| null |
[
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[
"DS_rde4chkdmm18_0",
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CO_1025527276244310014878037
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ANI-1x
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"Nicholas Lubbers",
"Kipton Barros",
"Adrian E. Roitberg",
"Olexandr Isayev",
"Sergei Tretiak"
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ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
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C8H12N2O2
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Gaussian 09
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wB97x
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MD_9436855571093698995590801
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MD_1086845055867124744315202
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[
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| null | null | null | -8,458.783218 | null | 13.994193 | 4.404423 |
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MD_9436855571093698995590801
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MD_1086845055867124744315202
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[
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ANI-1x
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C7H8N2
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| null | null | null | -10,360.2162 | null | 10.761729 | 4.843897 |
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MD_9436855571093698995590801
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MD_1086845055867124744315202
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[
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ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
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C6H5NO
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MD_9436855571093698995590801
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[
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| null | null | null | -12,476.834702 | null | 14.408231 | 6.561679 |
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MD_9436855571093698995590801
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[
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ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
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wB97x
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| null | null | null | -10,772.837832 | null | 3.222543 | 1.512543 |
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MD_9436855571093698995590801
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MD_9059382347049642033213484
| null |
[
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[
"DS_rde4chkdmm18_0",
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] | 2024-03-04T14:57:55 |
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CO_1044104408364485488332818
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ANI-1x
|
[
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"Nicholas Lubbers",
"Kipton Barros",
"Adrian E. Roitberg",
"Olexandr Isayev",
"Sergei Tretiak"
] |
ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
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MD_9436855571093698995590801
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[
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MD_9436855571093698995590801
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[
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[
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ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
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| null | null | null | -12,350.88233 | null | 1.913347 | 0.718788 |
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MD_9436855571093698995590801
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{"wb97x_dz": {"cm5_charges": {"source-value": [-0.050032999366521835, 0.07418999820947647, -0.10425300151109695, 0.03118699975311756, 0.11382800340652466, 0.32795900106430054, 0.09646499902009964, 0.10927099734544754, 0.11228100210428238, 0.14859899878501892, 0.3615019917488098, -0.21886900067329407, -0.2043749988079071, -0.46363401412963867, -0.33413800597190857]}, "dipole": {"source-value": [-0.7363882064819336, 0.6162306070327759, 0.17674562335014343]}, "hirshfeld_charges": {"source-value": [0.0242490004748106, 0.007325000129640102, -0.06975000351667404, -0.034178998321294785, 0.13564500212669373, 0.14366799592971802, 0.03074299916625023, 0.04695399850606918, 0.056609999388456345, 0.08549799770116806, 0.1832910031080246, -0.1187020018696785, -0.09901200234889984, -0.2543010115623474, -0.1380620002746582]}}, "hash": "7797995214363890867081543339183963034298758665497338774907294303858907744863820059179268844525342343990639481717648009792255550662705929319095236792803366", "id": "MD_7797995214363890867081543"}
|
MD_7797995214363890867081543
| null |
[
"ani1x-release_3309318",
"ANI-2x-wB97X-631Gd__natoms_015__ix_220750"
] |
[
"DS_rde4chkdmm18_0",
"DS_ko3rpzre7bea_0"
] | 2024-03-04T14:58:18 |
10479289253144009303682094946286892492664871231761698928045549205694619971501826417838569899795450763656998411601385036696667218526218855261096583382254535
|
CO_1047928925314400930368209
|
ANI-1x
|
[
"Justin S. Smith",
"Roman Zubatyuk",
"Benjamin Nebgen",
"Nicholas Lubbers",
"Kipton Barros",
"Adrian E. Roitberg",
"Olexandr Isayev",
"Sergei Tretiak"
] |
ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
|
[
"C",
"H",
"N",
"O"
] | 4 | 308,645 | 308,645 | 5,229,919 | 0 | 308,645 | 0 | 308,645 | 0 | 308,645 | -11,328.635909 | 13,287,002.59656 | 0 | 2025-06-28T07:05:03 |
[
[
0,
0,
0
]
] |
[
0
] |
2023
|
[
0.3296261376132212,
0.48685801825993863,
0.10119124215881738,
0.08232460196802283
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1038/s41597-020-0473-z', 'source-data': 'https://doi.org/10.6084/m9.figshare.c.4712477.v1', 'other': ['https://doi.org/10.1063/1.5023802', 'https://doi.org/10.1038/s41467-019-10827-4', 'https://doi.org/10.1126/sciadv.aav6490', 'https://github.com/aiqm/ANI1x_datasets']}
|
10.60732/dd0270c8
|
785473964153196997320040420169754250067342057011871415210483153272437591273268795323484757942604762341481532754720510964406739281535011388083018377390491
|
DS_ko3rpzre7bea_0
|
ANI-1x__Smith-Zubatyuk-Nebgen-Lubbers-Barros-Roitberg-Isayev-Tretiak__DS_ko3rpzre7bea_0
|
Cite this dataset
Smith, J. S., Zubatyuk, R., Nebgen, B., Lubbers, N., Barros, K., Roitberg, A. E., Isayev, O., and Tretiak, S. ANI-1x. ColabFit, 2023. https://doi.org/10.60732/dd0270c8
View on the ColabFit Exchange
https://materials.colabfit.org/id/DS_ko3rpzre7bea_0
Dataset Name
ANI-1x
Description
ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Justin S. Smith, Roman Zubatyuk, Benjamin Nebgen, Nicholas Lubbers, Kipton Barros, Adrian E. Roitberg, Olexandr Isayev, Sergei Tretiak
Publication
https://doi.org/10.1038/s41597-020-0473-z
Original data link
https://doi.org/10.6084/m9.figshare.c.4712477.v1
License
CC-BY-4.0
Number of unique molecular configurations
308645
Number of atoms
5229919
Elements included
C, H, N, O
Properties included
energy, atomic forces, cauchy stress
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