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CC(=O)c1ccc2ccccc2c1O | [
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COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O | [
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Nc1cccc(N)c1 | [
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O=[N+]([O-])c1c[nH]cn1 | [
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COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1 | [
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O=C(OCCO)c1ccc(C(=O)OCCO)cc1 | [
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O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c(Cl)c1Cl | [
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O=C1c2ccccc2-c2ccccc21 | [
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CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 | [
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CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C | [
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O=C(O)CC(=O)O | [
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O=C(O)CC(O)(CC(=O)O)C(=O)O | [
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O=C(O)CC(O)C(=O)O | [
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Nc1cccnc1 | [
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c1cc2ccc3cccc4ccc(c1)c2c34 | [
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C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | [
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CC1(C)COP(=O)(O)OC1c1ccccc1Cl | [
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O=C(O)CCCCCCC(=O)O | [
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CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 | [
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O=C(O)CC(S)C(=O)O | [
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COC(=O)C1CC(=O)C(C(=O)OC)CC1=O | [
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C/C=C/C(=O)O | [
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Nc1ccc(Oc2ccc(N)cc2)cc1 | [
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NCC(=O)O | [
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Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1 | [
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CC1(C)CO[P+]([O-])(Oc2c(Br)cc(Br)cc2Br)OC1 | [
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CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1 | [
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CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1 | [
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Cn1c(=O)c2[nH]cnc2n(C)c1=O | [
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Cn1c(=O)c2c(ncn2CCO)n(C)c1=O | [
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Cn1cnc2c1c(=O)[nH]c(=O)n2C | [
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O=C(O)CCCC(=O)O | [
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O=C(O)CCCCC(=O)O | [
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O=C(O)CCCCCC(=O)O | [
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O=C(O)CCCCCCCC(=O)O | [
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O=C(O)CCCCCCCCC(=O)O | [
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CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12 | [
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COc1cc(Cl)c(OC)cc1N | [
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COc1cc([N+](=O)[O-])c(OC)cc1Cl | [
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O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 | [
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COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1O | [
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] | 0 |
End of preview. Expand in Data Studio
Inputs for random-initialized Rem3Di + COSMO training
PCQM contains the first 500,000 structures accepted by the original standardization, deduplication, element and atom-count filters from the verified OGB PCQM4Mv2 training SDF (archive MD5 fd72bce606e7ddf36c2a832badeec6ab). SDF coordinates are retained. Isomeric SMILES use the stored stereoisomer IDs and all compositions and charges are validated. Source annotation/geometry mismatches are retained with identity_quarantine membership; their original coordinates are not changed and they never enter training. COSMO profiles retain their original joined PubChemQC PM6 geometries.
These viewer splits expose complete source tables. The split column inside each PCQM/COSMO table records actual train, validation and quarantine memberships; filter it before fitting anything. BigSolDB test-solute connectivity groups are excluded from both training streams, and validation groups are excluded across objectives. All invariant normalization and COSMO log1p/ln standardization statistics use training rows only. MACE-POLAR is frozen. No pretrained Rem3Di weights define the new model initialization.
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