Blame for manifest.csv

path,task,model,size_bytes,sha256,format,keys,shape,dtype,source_nyubox_path,source_mtime,paper_tables,extraction_status,notes
chirality/e3fp/sampled_chi.pkl,chirality,e3fp,11358037,a1c176b2ff392be59e64f03f83120ba34ae0d0b8fd7abddf90a0130a42a9b920,pickle,e3fp;morgan,52391x1024bits;52391x2048bits,rdkit.ExplicitBitVect;rdkit.ExplicitBitVect,authors' internal archive,2025-09-18T03:05:40Z,Table 2,bit-identical recomputation verified (baselines/e3fp),"pickle dict: 'e3fp' = list of 52,391 RDKit ExplicitBitVect(1024) (used in Table 2); 'morgan' = list of 52,391 ExplicitBitVect(2048) (not used in Table 2); needs RDKit to unpickle; recipe check: 3,000/3,000 random conformers bit-identical when recomputed from the source RDKit Mols (from HF MolBlocks about 5% of conformers differ)"
chirality/gemnet/sampled_feature.npz,chirality,gemnet,26824458,8271b6b005fbd7fc77dbaab8aa94a6744afeeadcc25c2f04f1ce2adbe8093d39,npz,gemnet,52391x128,float32,authors' internal archive,2025-09-18T01:58:23Z,Table 2,"recomputation from the full-precision conformers verified, per-row cosine >= 0.9999996 on 52,390 of 52,391 rows (min 0.99923) (baselines/gemnet)",GemNet(-Q) embedding
chirality/molae/1.npz,chirality,molae,107297032,2c93b4593f730e78bca1ff7bec1ef8643a933659621b18700c21e91a47451ff0,npz,arr_0,52391x512,float32,authors' internal archive,2025-09-18T00:42:34Z,Table 2,"recomputation from the full-precision conformers verified, per-row cosine >= 0.9999997 (baselines/molae)",
chirality/molspectra/sampled_mol_feature.npz,chirality,molspectra,53648648,4b57ba17c0feb81b16af9758e5450a3d14b562c7dd93fa4620b7357e6477463b,npz,arr_0,52391x256,float32,authors' internal archive,2025-09-18T01:02:12Z,Table 2,"architecture, pooling and settings documented (baselines/molspectra); MolSpectra publishes no checkpoint, so arrays regenerated with a substitute checkpoint differ from this file",
chirality/unimol/1.npz,chirality,unimol,107297032,78e72a78167019419a82c0c3529982b8ad135ae6122f9a111eb913158cebd584,npz,arr_0,52391x512,float32,authors' internal archive,2025-09-18T00:38:16Z,Table 2,"recomputation from the full-precision conformers verified, per-row cosine >= 0.9999999 (baselines/unimol)","same byte size as molae/1.npz because both are uncompressed (52391,512) float32 arrays; contents differ"
chirality/fmg/chirality_bench_conformers_noised_only_aslist_embed.npz,chirality,fmg,26128283,9425f0561de194d66ebc31169c3b3fcee094b3412e643e6e635d9e74281b3b43,npz,embeddings;smiles,52391x128;52391,float32;<U986,authors' internal archive,2025-11-18T01:36:52Z,Table 2,"recomputation from the full-precision conformers verified, per-row cosine >= 0.9999997 (baselines/fmg)",created 2025-11-18; 'smiles' holds one explicit-H SMILES per row; original metric outputs for this model are not in the backup (Table 2 FMG cells were recomputed from this file with the released evaluator)
chirality/mace/chirality.npz,chirality,mace,49661969,d677df043092c46d29f3d3b52a1145e975a4f0ca362029a15890fce65d6552a4,npz,arr_0,52391x256,float32,authors' internal archive,2025-11-18T04:00:38Z,Table 2,"recomputation from the full-precision conformers verified, per-row cosine >= 0.9999997 (baselines/mace)",created 2025-11-18; 17 rows have an L2 norm above 10x the median row norm (max about 1.5e4); original metric outputs for this model are not in the backup (Table 2 MACE cells were recomputed from this file with the released evaluator)
chirality_legacy_15218/molae/0.npz,chirality_legacy_15218,molae,31166728,ae79e30b9c351736a6a05221ba6e6dc690db19dad16215f9f3c869bfc66ef88a,npz,arr_0,15218x512,float32,authors' internal archive,2025-09-11T01:01:40Z,Table 4,"extraction scripts cover the current 52,391-conformer chirality set (baselines/molae); this legacy file was not regenerated","older 15,218-conformer set (3,978 molecules, heavy atoms only); rows follow the key order of chirality_embedding_dict.pkl (flattened per molecule)"
chirality_legacy_15218/unimol/0.npz,chirality_legacy_15218,unimol,31166728,1f94ae8f5b2befd62621d393c876ebfeba8cce8f18c7a9c5e6555ca721f7f3a6,npz,arr_0,15218x512,float32,authors' internal archive,2025-09-11T01:01:50Z,Table 4,"extraction scripts cover the current 52,391-conformer chirality set (baselines/unimol); this legacy file was not regenerated","older 15,218-conformer set (3,978 molecules, heavy atoms only); rows follow the key order of chirality_embedding_dict.pkl (flattened per molecule)"
chirality_legacy_15218/gemnet/chirality_gemnet128.npz,chirality_legacy_15218,gemnet,7791882,5545e5db6a1686167adad7cc94200376368f3279ecf626ce498d8ef00488d9a3,npz,gemnet,15218x128,float32,authors' internal archive,2025-09-11T18:57:58Z,Table 4,"extraction scripts cover the current 52,391-conformer chirality set (baselines/gemnet); this legacy file was not regenerated","older 15,218-conformer set (3,978 molecules, heavy atoms only); rows follow the key order of chirality_embedding_dict.pkl (flattened per molecule)"
chirality_legacy_15218/molspectra/mol_feature.npz,chirality_legacy_15218,molspectra,15583508,5cbe5db30d05f113ca3b0a82f073f9005f2a22c2718ca06f0ac3e31f723ec614,npz,mol_feature,15218x256,float32,authors' internal archive,2025-09-10T15:59:09Z,Table 4,"extraction scripts cover the current 52,391-conformer chirality set (baselines/molspectra); this legacy file was not regenerated","older 15,218-conformer set (3,978 molecules, heavy atoms only); rows follow the key order of chirality_embedding_dict.pkl (flattened per molecule)"
chirality_legacy_15218/e3fp/chi.pkl,chirality_legacy_15218,e3fp,16432358,a204785cbd84aa6de9d0874e5c2382283c0f0c72178f50b8ac9f0e883e7b294e,pickle,base;e3fp;morgan,3978 mol_ids/15218 Mol;15218x1024bits;15218x2048bits,Mol;rdkit.ExplicitBitVect;rdkit.ExplicitBitVect,authors' internal archive,2025-09-10T19:33:14Z,Table 4,"extraction scripts cover the current 52,391-conformer chirality set (baselines/e3fp); this legacy file was not regenerated","pickle dict {'base': {mol_id: [Mol]}, 'e3fp': {'fps': {mol_id: [ExplicitBitVect(1024)]}}, 'morgan': {'fps': {mol_id: [ExplicitBitVect(2048)]}}}; the E3FP recipe check was run on the Table 2 set, not on this file"
chirality_legacy_15218/chirality_embedding_dict.pkl,chirality_legacy_15218,"multiple (e3fp, morgan, gemnet, molae, molspectra, unimol, opd)",102849099,78b997cd269338ff36672a6c30880a4dfefb32bc9cde552928dae69692e10f94,pickle,mol_id -> mol;e3fp;morgan;gemnet;molae;molspectra;unimol;opd,15218;15218;15218;15218x128;15218x512;15218x256;15218x512;15218,Mol;ExplicitBitVect;ExplicitBitVect;float32;float32;float32;float32;float32,authors' internal archive,2025-09-14T04:01:38Z,Table 4,n/a (container),"pickle dict {mol_id: {'mol': [Mol], 'e3fp', 'morgan', 'gemnet', 'molae', 'molspectra', 'unimol', 'opd'}}; flattening it in key order reproduces the four 15,218-row npz files exactly"
traj/e3fp/rmd17_aspirin.pkl,traj,e3fp,5172081,ea5b72f5851e9b51fc06dbe09072c548a3a6ea7cbf5e1cc6386550dd65dc52a8,pickle,(list),100000x1024bits,rdkit.ExplicitBitVect,authors' internal archive,2025-09-12T17:00:21Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,"pickle list of RDKit ExplicitBitVect(1024), one per frame; the E3FP recipe check was run on the chirality Table 2 set, not on these files"
traj/e3fp/rmd17_azobenzene.pkl,traj,e3fp,4570769,1545186259e6b952d6f5bd4f56c96323f2a08855eb1aee0ed7b0d5f740928635,pickle,(list),99988x1024bits,rdkit.ExplicitBitVect,authors' internal archive,2025-09-12T17:17:25Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,"pickle list of RDKit ExplicitBitVect(1024), one per frame; the E3FP recipe check was run on the chirality Table 2 set, not on these files"
traj/e3fp/rmd17_benzene.pkl,traj,e3fp,3218380,cb67acd23645cdb7dfe10cd5428cfd9620689419eed6bf7a7a4e140c4ec7f29e,pickle,(list),100000x1024bits,rdkit.ExplicitBitVect,authors' internal archive,2025-09-12T16:36:26Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,"pickle list of RDKit ExplicitBitVect(1024), one per frame; the E3FP recipe check was run on the chirality Table 2 set, not on these files"
traj/e3fp/rmd17_ethanol.pkl,traj,e3fp,3485421,3cb4f4981e8f1918e1d4d8eca992dd62879318c7bbd55253abbd0d487f7f1696,pickle,(list),100000x1024bits,rdkit.ExplicitBitVect,authors' internal archive,2025-09-12T16:29:17Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,"pickle list of RDKit ExplicitBitVect(1024), one per frame; the E3FP recipe check was run on the chirality Table 2 set, not on these files"
traj/e3fp/rmd17_malonaldehyde.pkl,traj,e3fp,3770934,eb2464d26bc1587b545335b48981d81ebc93448ac1586da093fd6d96856429e4,pickle,(list),100000x1024bits,rdkit.ExplicitBitVect,authors' internal archive,2025-09-12T16:37:04Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,"pickle list of RDKit ExplicitBitVect(1024), one per frame; the E3FP recipe check was run on the chirality Table 2 set, not on these files"
traj/e3fp/rmd17_naphthalene.pkl,traj,e3fp,3889533,703199953aea38fdd1ac766f5cb63b3f20e9b8388922c284ddd81e203c891a5c,pickle,(list),100000x1024bits,rdkit.ExplicitBitVect,authors' internal archive,2025-09-12T16:52:24Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,"pickle list of RDKit ExplicitBitVect(1024), one per frame; the E3FP recipe check was run on the chirality Table 2 set, not on these files"
traj/e3fp/rmd17_paracetamol.pkl,traj,e3fp,5022159,b0a0634a05168a5c428cd34e69911512ee7620e6d95d368328f872fac663f155,pickle,(list),100000x1024bits,rdkit.ExplicitBitVect,authors' internal archive,2025-09-12T17:02:27Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,"pickle list of RDKit ExplicitBitVect(1024), one per frame; the E3FP recipe check was run on the chirality Table 2 set, not on these files"
traj/e3fp/rmd17_salicylic.pkl,traj,e3fp,4547579,54a59c3904e8cf9623009de93e3c6fc05e4be6556ce705769c03b91ee9ee4d2c,pickle,(list),100000x1024bits,rdkit.ExplicitBitVect,authors' internal archive,2025-09-12T16:52:18Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,"pickle list of RDKit ExplicitBitVect(1024), one per frame; the E3FP recipe check was run on the chirality Table 2 set, not on these files"
traj/e3fp/rmd17_toluene.pkl,traj,e3fp,3669263,a4be4547f7bc7bcfc1c855f74b8a6c69ffb820326127190c3fc94efc6b3d9660,pickle,(list),100000x1024bits,rdkit.ExplicitBitVect,authors' internal archive,2025-09-12T16:44:09Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,"pickle list of RDKit ExplicitBitVect(1024), one per frame; the E3FP recipe check was run on the chirality Table 2 set, not on these files"
traj/e3fp/rmd17_uracil.pkl,traj,e3fp,4339358,546e8631ba3a884bd7e4415463d5b4bef5c3699a33c85c0b81e01fef19a962f2,pickle,(list),100000x1024bits,rdkit.ExplicitBitVect,authors' internal archive,2025-09-12T16:46:47Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,"pickle list of RDKit ExplicitBitVect(1024), one per frame; the E3FP recipe check was run on the chirality Table 2 set, not on these files"
traj/gemnet/rmd17_aspirin.npz,traj,gemnet,51200266,30f15d6fbe6cd04048359134ef5bd3c73b5d49dae468533fcb018e48e5e6d8b6,npz,gemnet,100000x128,float32,authors' internal archive,2025-09-15T04:44:19Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/gemnet/rmd17_azobenzene.npz,traj,gemnet,51194122,4fbff2481fa204a20ba83cd45b8e569154f68108a3f57aee861d3fa0d0a9557f,npz,gemnet,99988x128,float32,authors' internal archive,2025-09-15T04:44:33Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/gemnet/rmd17_benzene.npz,traj,gemnet,51200266,91c774a8fc61991a7c9ca567d3b95b9ab6f2be03eaedcb754974c1bff6a8a026,npz,gemnet,100000x128,float32,authors' internal archive,2025-09-15T04:43:56Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/gemnet/rmd17_ethanol.npz,traj,gemnet,51200266,9824361ef527c671f1ac58089085e308d8d6add750096610dbd406d17fbb81bc,npz,gemnet,100000x128,float32,authors' internal archive,2025-09-15T04:43:08Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/gemnet/rmd17_malonaldehyde.npz,traj,gemnet,51200266,383db73b5794dceed5ae17f71e733aefb167e877a46a69268daf15272e3cfdc9,npz,gemnet,100000x128,float32,authors' internal archive,2025-09-15T04:44:37Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/gemnet/rmd17_naphthalene.npz,traj,gemnet,51200266,060cda59d881ced34dedd5456a41a5b729b1d4f0449ba0e71a7c76a251cd859d,npz,gemnet,100000x128,float32,authors' internal archive,2025-09-15T04:44:40Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/gemnet/rmd17_paracetamol.npz,traj,gemnet,51200266,0c0b14c8c17080e0df975f25122b471062c8d9f920f3d45478fde9a59120bf14,npz,gemnet,100000x128,float32,authors' internal archive,2025-09-15T04:44:31Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/gemnet/rmd17_salicylic.npz,traj,gemnet,51200266,9a2395b7e8471baf6046a3afe13754c981715df9104fc41f0d18c3930a1d78bc,npz,gemnet,100000x128,float32,authors' internal archive,2025-09-15T04:44:12Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/gemnet/rmd17_toluene.npz,traj,gemnet,51200266,c7266ee5a53edec75c806d8fec524fa94e17b45b40d41a728fe9750b0609531c,npz,gemnet,100000x128,float32,authors' internal archive,2025-09-15T04:51:37Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/gemnet/rmd17_uracil.npz,traj,gemnet,51200266,aae7606535984c2d0aa92431fc97f3fc6499cedae00c46df09868374b8e1200e,npz,gemnet,100000x128,float32,authors' internal archive,2025-09-15T04:51:38Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/molae/rmd17_aspirin.npz,traj,molae,204800264,eb87c0396af9d3c25a215cb47eeefdfffac6634f5ef2406de6bc4e7dee64e350,npz,arr_0,100000x512,float32,authors' internal archive,2025-09-11T04:07:51Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/molae/rmd17_azobenzene.npz,traj,molae,204775688,ee61489d18cb22cfc5e088c07bfd2ef66e49c3634ffeeef2af7134be330d5b09,npz,arr_0,99988x512,float32,authors' internal archive,2025-09-11T04:08:35Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/molae/rmd17_benzene.npz,traj,molae,204800264,4e9d84f5781dd7937f3f44994eb470ab963b6cbf4c15591605c86d4833fbc3dd,npz,arr_0,100000x512,float32,authors' internal archive,2025-09-11T04:10:02Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/molae/rmd17_ethanol.npz,traj,molae,204800264,004a293939018a15e64824ea9dcb140f63935eda5df7a817a3eb06e9b68b8095,npz,arr_0,100000x512,float32,authors' internal archive,2025-09-11T04:11:20Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/molae/rmd17_malonaldehyde.npz,traj,molae,204800264,11ba09a400d79f29b2711f9089c53799f46430d9eb483165c81e56b296012697,npz,arr_0,100000x512,float32,authors' internal archive,2025-09-11T04:12:25Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/molae/rmd17_naphthalene.npz,traj,molae,204800264,21921a330a915adc2b3984a55bf849a8c706d747ff8a425eacbe6fb514abb410,npz,arr_0,100000x512,float32,authors' internal archive,2025-09-11T04:13:41Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/molae/rmd17_paracetamol.npz,traj,molae,204800264,4cdaa9133c59c99ba9833027d4893ca395ee3d1c639b015dbfc3e0e1ae45f718,npz,arr_0,100000x512,float32,authors' internal archive,2025-09-11T04:15:08Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/molae/rmd17_salicylic.npz,traj,molae,204800264,429f711cdc86cf200e16526da2c5134c21434000a0522707e6152d6842c1f8a5,npz,arr_0,100000x512,float32,authors' internal archive,2025-09-11T04:16:39Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/molae/rmd17_toluene.npz,traj,molae,204800264,884de253dea33ebe872d19d5e3f162ced3f7d3eb3d6e1ebd6d6ff98e41e6b3c8,npz,arr_0,100000x512,float32,authors' internal archive,2025-09-11T04:18:08Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/molae/rmd17_uracil.npz,traj,molae,204800264,40d94ae98138bcf9205da4ec78be08676a1a1bb4fff50acb392b6f988d0ed333,npz,arr_0,100000x512,float32,authors' internal archive,2025-09-11T04:19:42Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/molspectra/rmd17_aspirin.npz,traj,molspectra,102400264,0a27c632c1f929604d84778c91963ad03802d64546a54e3c3d9c0ada9d096fb7,npz,arr_0,100000x256,float32,authors' internal archive,2025-09-12T14:39:59Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/molspectra/rmd17_azobenzene.npz,traj,molspectra,102387976,71d670a983b93f8c82239fd97480061ff0d1604c617b26d637c1cad3d472be93,npz,arr_0,99988x256,float32,authors' internal archive,2025-09-12T14:39:58Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/molspectra/rmd17_benzene.npz,traj,molspectra,102400264,812d2c338773bedae4c4620f2ec38ea876de3379474c295b34151c3a1ab33a8c,npz,arr_0,100000x256,float32,authors' internal archive,2025-09-12T14:39:31Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/molspectra/rmd17_ethanol.npz,traj,molspectra,102400264,8c56bcbbb48ba59e7c6b096aa6496f3d557749fe6931f2b208dc2534b9edf0b5,npz,arr_0,100000x256,float32,authors' internal archive,2025-09-12T14:39:23Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/molspectra/rmd17_malonaldehyde.npz,traj,molspectra,102400264,7b37ce879e91c85062d70d948a194e4a19b073144af268ea325a4b4008023420,npz,arr_0,100000x256,float32,authors' internal archive,2025-09-12T14:39:45Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/molspectra/rmd17_naphthalene.npz,traj,molspectra,102400264,920212f86bf9002396f74c15af835481ab4a264694d2ef8d7e3b141db0b658ef,npz,arr_0,100000x256,float32,authors' internal archive,2025-09-12T14:40:17Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/molspectra/rmd17_paracetamol.npz,traj,molspectra,102400264,dc46e1634b996d53c9523241a9204c7e33ed38800c5be4c8491ad10dfa9d23e8,npz,arr_0,100000x256,float32,authors' internal archive,2025-09-12T14:41:14Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/molspectra/rmd17_salicylic.npz,traj,molspectra,102400264,87a3a256579216b29881e1d9b4dc3140550939215b23791f9e1f65cd6b69d42b,npz,arr_0,100000x256,float32,authors' internal archive,2025-09-12T14:41:06Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/molspectra/rmd17_toluene.npz,traj,molspectra,102400264,5dc2386a7d741517f7499fc05d1ba0a5bf46aa499e75b7e450b255aac5868f5e,npz,arr_0,100000x256,float32,authors' internal archive,2025-09-12T14:40:58Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/molspectra/rmd17_uracil.npz,traj,molspectra,102400264,39613ab09fb5e0a17691987b0faf522d0886c7cb8586034e2a7e04d08490f70b,npz,arr_0,100000x256,float32,authors' internal archive,2025-09-12T14:40:58Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/unimol/rmd17_aspirin.npz,traj,unimol,204800264,7e7e44d3e00f8d468651e18abcf486381d3acd47de3b213ed51d38df09d9ef1e,npz,arr_0,100000x512,float32,authors' internal archive,2025-09-11T04:10:04Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/unimol/rmd17_azobenzene.npz,traj,unimol,204775688,3cb7877602feda348714179413ff319dc25efb43572499adcbbb68c670631505,npz,arr_0,99988x512,float32,authors' internal archive,2025-09-11T04:11:29Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/unimol/rmd17_benzene.npz,traj,unimol,204800264,feb1e61904e17746effebd52d6135cf9ee8672057b0313df9db9e937862c5eea,npz,arr_0,100000x512,float32,authors' internal archive,2025-09-11T04:12:33Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/unimol/rmd17_ethanol.npz,traj,unimol,204800264,f56ccbd4394c9455faeab48f627479ea072d3ca8079685fdae98c1b64e76c22b,npz,arr_0,100000x512,float32,authors' internal archive,2025-09-11T04:13:44Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/unimol/rmd17_malonaldehyde.npz,traj,unimol,204800264,c39dd38b87022a23e5de7b99a0344d96d15afb6fa20307eed87ce701906fb7f4,npz,arr_0,100000x512,float32,authors' internal archive,2025-09-11T04:15:06Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/unimol/rmd17_naphthalene.npz,traj,unimol,204800264,880ce18baf713fb91fc1b2e31af1b07d3166c311ce9c885bd4d09953a9167fe9,npz,arr_0,100000x512,float32,authors' internal archive,2025-09-11T04:16:37Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/unimol/rmd17_paracetamol.npz,traj,unimol,204800264,3a71c11d556c5764883090e39f53dc106540951c7449a7f548da59dd64eadda8,npz,arr_0,100000x512,float32,authors' internal archive,2025-09-11T04:18:08Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/unimol/rmd17_salicylic.npz,traj,unimol,204800264,0e72f7301968698979f7e6f23a497ed71afa3699e171b4b06f8b7a7aa4c9eeb0,npz,arr_0,100000x512,float32,authors' internal archive,2025-09-11T04:19:43Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/unimol/rmd17_toluene.npz,traj,unimol,204800264,1fa21bcdbcc7ce34056945d2358f5e73e40a7b6c0bcfe97c81ad506eb82db04e,npz,arr_0,100000x512,float32,authors' internal archive,2025-09-11T04:20:23Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/unimol/rmd17_uracil.npz,traj,unimol,204800264,54b17fea07d9fcd2fd836b73864b34605153713b980441d5604be93fb96a38c3,npz,arr_0,100000x512,float32,authors' internal archive,2025-09-11T04:21:02Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,
traj/fmg/rmd17_aspirin.npz,traj,fmg,47456303,f4664e0ba8e8eedf231b5c9322d4a67bafd5bbb2dc70896aaae38d03c53f3c7b,npz,embeddings;smiles,100000x128;100000,float32;<U57,authors' internal archive,2025-11-18T02:42:14Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,the MACE/FMG columns of Tables 3/6 are only partially reproducible from these embeddings (see GitHub reproduce/); created 2025-11-18
traj/fmg/rmd17_azobenzene.npz,traj,fmg,47442276,214c6877ec78b842f0ef6b1a0fbdc1f4845e2e3005b7055a602524bd19523178,npz,embeddings;smiles,99988x128;99988,float32;<U67,authors' internal archive,2025-11-18T02:42:28Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,the MACE/FMG columns of Tables 3/6 are only partially reproducible from these embeddings (see GitHub reproduce/); created 2025-11-18
traj/fmg/rmd17_benzene.npz,traj,fmg,47476099,bd141921ec42e1f27d9853d430b1907cb320d02dafc1f7b0a6307975c17e4e9e,npz,embeddings;smiles,100000x128;100000,float32;<U34,authors' internal archive,2025-11-18T02:42:53Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,the MACE/FMG columns of Tables 3/6 are only partially reproducible from these embeddings (see GitHub reproduce/); created 2025-11-18
traj/fmg/rmd17_ethanol.npz,traj,fmg,47366235,a8400f9a043d37c73edfc4cef9c8dcbe52adb30412fe5ee806c9a8885ad04dca,npz,embeddings;smiles,100000x128;100000,float32;<U29,authors' internal archive,2025-11-18T02:43:01Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,the MACE/FMG columns of Tables 3/6 are only partially reproducible from these embeddings (see GitHub reproduce/); created 2025-11-18
traj/fmg/rmd17_malonaldehyde.npz,traj,fmg,47385523,d61d92e52fc81a4ad0cecd9dafa54fc837bda9456c055bfdba6786acba81ddf8,npz,embeddings;smiles,100000x128;100000,float32;<U27,authors' internal archive,2025-11-18T02:43:15Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,the MACE/FMG columns of Tables 3/6 are only partially reproducible from these embeddings (see GitHub reproduce/); created 2025-11-18
traj/fmg/rmd17_naphthalene.npz,traj,fmg,47420589,7ed61520919e0f4ad0775a9e91c1934bb920f9366a41cd929ec7a0345ec75534,npz,embeddings;smiles,100000x128;100000,float32;<U50,authors' internal archive,2025-11-18T02:43:24Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,the MACE/FMG columns of Tables 3/6 are only partially reproducible from these embeddings (see GitHub reproduce/); created 2025-11-18
traj/fmg/rmd17_paracetamol.npz,traj,fmg,47489592,a27e6dbcee829e74839ea3fc2ced9c08fa5cb8fd13eb3806736fb96996991ffb,npz,embeddings;smiles,100000x128;100000,float32;<U57,authors' internal archive,2025-11-18T02:43:35Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,the MACE/FMG columns of Tables 3/6 are only partially reproducible from these embeddings (see GitHub reproduce/); created 2025-11-18
traj/fmg/rmd17_salicylic.npz,traj,fmg,47442555,d23a5176650b92be8e1ebf634ca9014f8f2b2c03089b99cd2f825ddca0fc5ae7,npz,embeddings;smiles,100000x128;100000,float32;<U44,authors' internal archive,2025-11-18T02:43:48Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,the MACE/FMG columns of Tables 3/6 are only partially reproducible from these embeddings (see GitHub reproduce/); created 2025-11-18
traj/fmg/rmd17_toluene.npz,traj,fmg,47464698,7241930681948db68ae399fb3fbd4cd70a8d7bf8658a1916e0459ef798cdf744,npz,embeddings;smiles,100000x128;100000,float32;<U45,authors' internal archive,2025-11-18T02:43:56Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,the MACE/FMG columns of Tables 3/6 are only partially reproducible from these embeddings (see GitHub reproduce/); created 2025-11-18
traj/fmg/rmd17_uracil.npz,traj,fmg,47444540,a5a3bd1fb29f9f7d43ba2352b61b4456f9078cf62e07740e1eb72e0d2039528e,npz,embeddings;smiles,100000x128;100000,float32;<U32,authors' internal archive,2025-11-18T02:44:07Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,the MACE/FMG columns of Tables 3/6 are only partially reproducible from these embeddings (see GitHub reproduce/); created 2025-11-18
traj/mace/rmd17_aspirin.npz,traj,mace,94647646,e372a4ce9adf69bbce739b5af2ff7e0cd19e636cd51cf05033ac8de828283fe6,npz,arr_0,100000x256,float32,authors' internal archive,2025-11-18T01:37:35Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,the MACE/FMG columns of Tables 3/6 are only partially reproducible from these embeddings (see GitHub reproduce/); created 2025-11-18
traj/mace/rmd17_azobenzene.npz,traj,mace,94768416,fe338a6152cdaa24d84bec55678e1f25cbd3bb9da2c933a83f7ddeec568644c6,npz,arr_0,99988x256,float32,authors' internal archive,2025-11-18T01:38:46Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,the MACE/FMG columns of Tables 3/6 are only partially reproducible from these embeddings (see GitHub reproduce/); created 2025-11-18
traj/mace/rmd17_benzene.npz,traj,mace,94867466,4f9ebeb1d8c6aa3f56ee308df654d0eef135427b5cc5e24c1cd01c4ba9962fff,npz,arr_0,100000x256,float32,authors' internal archive,2025-11-18T02:46:39Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,the MACE/FMG columns of Tables 3/6 are only partially reproducible from these embeddings (see GitHub reproduce/); created 2025-11-18
traj/mace/rmd17_ethanol.npz,traj,mace,94483674,25c067e40f42f9db5676a596f2513cf213875ca4a5ca9783444ce8ebd7ff9b40,npz,arr_0,100000x256,float32,authors' internal archive,2025-11-18T03:38:10Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,the MACE/FMG columns of Tables 3/6 are only partially reproducible from these embeddings (see GitHub reproduce/); created 2025-11-18
traj/mace/rmd17_malonaldehyde.npz,traj,mace,94706523,830b589ea9d3bb2277d28aae3aa82a7bd94dc349b0dffd0db6ecefc808143af4,npz,arr_0,100000x256,float32,authors' internal archive,2025-11-18T01:46:07Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,the MACE/FMG columns of Tables 3/6 are only partially reproducible from these embeddings (see GitHub reproduce/); created 2025-11-18
traj/mace/rmd17_naphthalene.npz,traj,mace,94958323,c8082a7dff3f5bc258b759485646f860d62bc648b64072152b023b7290362e19,npz,arr_0,100000x256,float32,authors' internal archive,2025-11-18T01:54:16Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,the MACE/FMG columns of Tables 3/6 are only partially reproducible from these embeddings (see GitHub reproduce/); created 2025-11-18
traj/mace/rmd17_paracetamol.npz,traj,mace,94818648,c24a53ec01074211ecfbb1d9765d8f60c3155ade4e4175f94587edf49053d3d6,npz,arr_0,100000x256,float32,authors' internal archive,2025-11-18T02:02:33Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,the MACE/FMG columns of Tables 3/6 are only partially reproducible from these embeddings (see GitHub reproduce/); created 2025-11-18
traj/mace/rmd17_salicylic.npz,traj,mace,94914235,228e100ae239e6bd4293f2dd65f568abd2607403be4baa2ec4b6dc9f1d4b198d,npz,arr_0,100000x256,float32,authors' internal archive,2025-11-18T02:13:52Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,the MACE/FMG columns of Tables 3/6 are only partially reproducible from these embeddings (see GitHub reproduce/); created 2025-11-18
traj/mace/rmd17_toluene.npz,traj,mace,94873327,1fe412e8ebd7887f6d8e8e63cfb0127f9afefc620c2aa1c4ead7237a9e9b0ee0,npz,arr_0,100000x256,float32,authors' internal archive,2025-11-18T02:34:13Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,the MACE/FMG columns of Tables 3/6 are only partially reproducible from these embeddings (see GitHub reproduce/); created 2025-11-18
traj/mace/rmd17_uracil.npz,traj,mace,94779873,845850021891c431f74cf4f4f5c5bb126a725c95e8dbd187c07c25f0b6de4c92,npz,arr_0,100000x256,float32,authors' internal archive,2025-11-18T02:42:52Z,"Tables 3,6",not regenerated here; the baselines/ extraction scripts cover the chirality track,the MACE/FMG columns of Tables 3/6 are only partially reproducible from these embeddings (see GitHub reproduce/); created 2025-11-18
rotation/gemnet/rotation_conformers_0.npz,rotation,gemnet,322571018,b7df830350ce7ee14d5dab96577a77513fdd71adc755e9510b36c94e52e00418,npz,gemnet,630021x128,float32,authors' internal archive,2025-09-13T05:00:38Z,Table 1,"regenerated by baselines/gemnet from the per-shard LMDB inputs (--layout by-shard); verified on a 2,048-row prefix of shard 0, per-row cosine >= 0.9999997","shard 0: rows follow the HF rotation rows with shard == 0, sliced by the per-shard offset/n_conformers"
rotation/gemnet/rotation_conformers_1.npz,rotation,gemnet,321247498,08a88c304ebe92895fb1c2237520945b1dc24c2566ee1e1ace4c710a2432898c,npz,gemnet,627436x128,float32,authors' internal archive,2025-09-13T07:21:35Z,Table 1,"regenerated by baselines/gemnet from the per-shard LMDB inputs (--layout by-shard); verified on a 2,048-row prefix of shard 0, per-row cosine >= 0.9999997","shard 1: rows follow the HF rotation rows with shard == 1, sliced by the per-shard offset/n_conformers"
rotation/gemnet/rotation_conformers_2.npz,rotation,gemnet,323403530,2f2f71433ac50fbbd9268f1e7cccdbad1ca1632ff7464aef347bd598a7154220,npz,gemnet,631647x128,float32,authors' internal archive,2025-09-13T07:25:13Z,Table 1,"regenerated by baselines/gemnet from the per-shard LMDB inputs (--layout by-shard); verified on a 2,048-row prefix of shard 0, per-row cosine >= 0.9999997","shard 2: rows follow the HF rotation rows with shard == 2, sliced by the per-shard offset/n_conformers; in results/rotation/metrics_*.json.gz the stored GemNet pair distances of the shard-2 molecules after offset 560,074 correspond to rows shifted by 7 (see README, Rotation)"
rotation/gemnet/rotation_conformers_3.npz,rotation,gemnet,323137802,7d3383abfb054a5b9793f567f3d319665fad8f26b578532d18b2cda111f63724,npz,gemnet,631128x128,float32,authors' internal archive,2025-09-13T07:25:48Z,Table 1,"regenerated by baselines/gemnet from the per-shard LMDB inputs (--layout by-shard); verified on a 2,048-row prefix of shard 0, per-row cosine >= 0.9999997","shard 3: rows follow the HF rotation rows with shard == 3, sliced by the per-shard offset/n_conformers"
rotation/gemnet/rotation_conformers_4.npz,rotation,gemnet,323305738,42085855e898a5664b8748c95093bf8d94fa55f1c3ba6786caf8e2e396b7b3c7,npz,gemnet,631456x128,float32,authors' internal archive,2025-09-13T07:22:09Z,Table 1,"regenerated by baselines/gemnet from the per-shard LMDB inputs (--layout by-shard); verified on a 2,048-row prefix of shard 0, per-row cosine >= 0.9999997","shard 4: rows follow the HF rotation rows with shard == 4, sliced by the per-shard offset/n_conformers"
rotation/gemnet/rotation_conformers_5.npz,rotation,gemnet,323399946,47747e8e505d6046174b7bd225a7cb5adb78656d1dd6909e82b486bb73046d39,npz,gemnet,631640x128,float32,authors' internal archive,2025-09-13T07:24:49Z,Table 1,"regenerated by baselines/gemnet from the per-shard LMDB inputs (--layout by-shard); verified on a 2,048-row prefix of shard 0, per-row cosine >= 0.9999997","shard 5: rows follow the HF rotation rows with shard == 5, sliced by the per-shard offset/n_conformers"
rotation/gemnet/rotation_conformers_6.npz,rotation,gemnet,323001098,7fa9dc7ccd38e722cf7ec2c21eeb621323477d39a8ce7a5115c80d2a8febe245,npz,gemnet,630861x128,float32,authors' internal archive,2025-09-13T07:22:59Z,Table 1,"regenerated by baselines/gemnet from the per-shard LMDB inputs (--layout by-shard); verified on a 2,048-row prefix of shard 0, per-row cosine >= 0.9999997","shard 6: rows follow the HF rotation rows with shard == 6, sliced by the per-shard offset/n_conformers"
rotation/gemnet/rotation_conformers_7.npz,rotation,gemnet,323620618,ed64df5300a1ab96f868de7572caacbdec7ec61a4a0d6d135697891e5faa84f5,npz,gemnet,632071x128,float32,authors' internal archive,2025-09-13T07:23:42Z,Table 1,"regenerated by baselines/gemnet from the per-shard LMDB inputs (--layout by-shard); verified on a 2,048-row prefix of shard 0, per-row cosine >= 0.9999997","shard 7: rows follow the HF rotation rows with shard == 7, sliced by the per-shard offset/n_conformers"
rotation/gemnet/rotation_conformers_8.npz,rotation,gemnet,322348810,0c39628b1f2a948c13735288fbb846d4ddd73d91d7bd07fca88762a5ee9fcdf7,npz,gemnet,629587x128,float32,authors' internal archive,2025-09-13T07:23:20Z,Table 1,"regenerated by baselines/gemnet from the per-shard LMDB inputs (--layout by-shard); verified on a 2,048-row prefix of shard 0, per-row cosine >= 0.9999997","shard 8: rows follow the HF rotation rows with shard == 8, sliced by the per-shard offset/n_conformers"
rotation/gemnet/rotation_conformers_9.npz,rotation,gemnet,323061514,db04fa4a7bb55267fe6ec58e5c1ab150245f5ae1ef6bb1aeda996eae3d392bd8,npz,gemnet,630979x128,float32,authors' internal archive,2025-09-13T08:59:10Z,Table 1,"regenerated by baselines/gemnet from the per-shard LMDB inputs (--layout by-shard); verified on a 2,048-row prefix of shard 0, per-row cosine >= 0.9999997","shard 9: rows follow the HF rotation rows with shard == 9, sliced by the per-shard offset/n_conformers"
rotation/gemnet/rotation_conformers_10.npz,rotation,gemnet,323730186,8193c20ca1ec96e43383509d90404700d174a6da8ab5cb7afee9aff8d40f48d4,npz,gemnet,632285x128,float32,authors' internal archive,2025-09-13T09:01:01Z,Table 1,"regenerated by baselines/gemnet from the per-shard LMDB inputs (--layout by-shard); verified on a 2,048-row prefix of shard 0, per-row cosine >= 0.9999997","shard 10: rows follow the HF rotation rows with shard == 10, sliced by the per-shard offset/n_conformers"
rotation/gemnet/rotation_conformers_11.npz,rotation,gemnet,322837258,1d62620c5e6765412ff0a0161e75546e3f505edc94ade7830a67b07ed987d62d,npz,gemnet,630541x128,float32,authors' internal archive,2025-09-13T09:00:46Z,Table 1,"regenerated by baselines/gemnet from the per-shard LMDB inputs (--layout by-shard); verified on a 2,048-row prefix of shard 0, per-row cosine >= 0.9999997","shard 11: rows follow the HF rotation rows with shard == 11, sliced by the per-shard offset/n_conformers"
rotation/gemnet/rotation_conformers_12.npz,rotation,gemnet,323997962,fac3ed9a69d895a022c16e662c133ba0a76255c7aed098cfe0d65fab377da235,npz,gemnet,632808x128,float32,authors' internal archive,2025-09-13T09:00:26Z,Table 1,"regenerated by baselines/gemnet from the per-shard LMDB inputs (--layout by-shard); verified on a 2,048-row prefix of shard 0, per-row cosine >= 0.9999997","shard 12: rows follow the HF rotation rows with shard == 12, sliced by the per-shard offset/n_conformers"
rotation/gemnet/rotation_conformers_13.npz,rotation,gemnet,322344714,24ac41cfcd839e30e6d4cb81e6e99201cc5486642f92ca0d7f76912cbecd4a82,npz,gemnet,629579x128,float32,authors' internal archive,2025-09-13T09:00:40Z,Table 1,"regenerated by baselines/gemnet from the per-shard LMDB inputs (--layout by-shard); verified on a 2,048-row prefix of shard 0, per-row cosine >= 0.9999997","shard 13: rows follow the HF rotation rows with shard == 13, sliced by the per-shard offset/n_conformers"
rotation/gemnet/rotation_conformers_14.npz,rotation,gemnet,323493642,79999a94063417018534e410525a51295fa19b2ede38343e780d95fe3f86eca4,npz,gemnet,631823x128,float32,authors' internal archive,2025-09-13T09:01:35Z,Table 1,"regenerated by baselines/gemnet from the per-shard LMDB inputs (--layout by-shard); verified on a 2,048-row prefix of shard 0, per-row cosine >= 0.9999997","shard 14: rows follow the HF rotation rows with shard == 14, sliced by the per-shard offset/n_conformers"
rotation/gemnet/rotation_conformers_15.npz,rotation,gemnet,324496138,ead837b57df02160ad0fd06072d28cefdbc01df3034fac8ccbb542320bcd3dc1,npz,gemnet,633781x128,float32,authors' internal archive,2025-09-13T09:01:39Z,Table 1,"regenerated by baselines/gemnet from the per-shard LMDB inputs (--layout by-shard); verified on a 2,048-row prefix of shard 0, per-row cosine >= 0.9999997","shard 15: rows follow the HF rotation rows with shard == 15, sliced by the per-shard offset/n_conformers"
rotation/fmg/rot_mol_list_0_embed.npz,rotation,fmg,303112607,1b33490663ef365438cde0d42ec01609b86fe250cca447e9b7fdd88412bf6b8e,npz,embeddings;smiles,630021x128;630021,float32;<U169,authors' internal archive,2025-11-18T17:39:05Z,not used in paper,not regenerated here; the baselines/ extraction scripts cover the chirality track,"shard 0 only; created 2025-11-18; 'smiles' holds one SMILES per row (matches the HF rotation shard-0 MolBlocks on 1,938/1,938 sampled conformers)"
rotation/mace/rot0.npz,rotation,mace,600770471,dd135de5c0c01172d559794caea225b9a98ea3e937a684e3a0b08e0b3314736b,npz,arr_0,630021x256,float32,authors' internal archive,2025-11-18T17:39:35Z,not used in paper,not regenerated here; the baselines/ extraction scripts cover the chirality track,shard 0 only; created 2025-11-18
results/chirality/en_sep_results/e3fp.json,chirality,e3fp,1340074,5f5da847fc9c341bcbff819c0fdfdbc7a6d7c3462e4775f5704f40bcb12a88ae,json,mol_id;n;mode;ESA_AUC;NN1_acc;sil_sup;DBI;clarity;hopkins;sil_unsup;k_unsup;clarity_unsup;n_en_classes;embedding_mode,3903 records,,authors' internal archive,2025-09-18T06:04:00Z,Table 2,n/a (metric output),"per-molecule chirality metrics of the original run (3,903 molecules, same order as the mol_id values of the HF chirality config; Euclidean distance between embeddings)"
results/chirality/en_sep_results/gemnet.json,chirality,gemnet,1354425,256a1bb236d3547147c9dd724fdfe1535c2b805e2a7c211013ffdff0ec8626f2,json,mol_id;n;mode;ESA_AUC;NN1_acc;sil_sup;DBI;clarity;hopkins;sil_unsup;k_unsup;clarity_unsup;n_en_classes;embedding_mode,3903 records,,authors' internal archive,2025-09-18T08:31:35Z,Table 2,n/a (metric output),"per-molecule chirality metrics of the original run (3,903 molecules, same order as the mol_id values of the HF chirality config; Euclidean distance between embeddings)"
results/chirality/en_sep_results/molae.json,chirality,molae,1349972,474414bb25b69243a88cc2d852a5ee47e3b40dfd78b569b1e0565708311ba8ad,json,mol_id;n;mode;ESA_AUC;NN1_acc;sil_sup;DBI;clarity;hopkins;sil_unsup;k_unsup;clarity_unsup;n_en_classes;embedding_mode,3903 records,,authors' internal archive,2025-09-18T10:17:14Z,Table 2,n/a (metric output),"per-molecule chirality metrics of the original run (3,903 molecules, same order as the mol_id values of the HF chirality config; Euclidean distance between embeddings)"
results/chirality/en_sep_results/molspectra.json,chirality,molspectra,1357859,e615607b17b9f6a4fcfd69fb1fed71cda85a6293f68dde2aab419baca1f3ab77,json,mol_id;n;mode;ESA_AUC;NN1_acc;sil_sup;DBI;clarity;hopkins;sil_unsup;k_unsup;clarity_unsup;n_en_classes;embedding_mode,3903 records,,authors' internal archive,2025-09-18T09:05:14Z,Table 2,n/a (metric output),"per-molecule chirality metrics of the original run (3,903 molecules, same order as the mol_id values of the HF chirality config; Euclidean distance between embeddings)"
results/chirality/en_sep_results/unimol.json,chirality,unimol,1356017,975f84b0ddbf2689fde98e2b117a5ea3770a320fb8385cd95789c8ba3207cac4,json,mol_id;n;mode;ESA_AUC;NN1_acc;sil_sup;DBI;clarity;hopkins;sil_unsup;k_unsup;clarity_unsup;n_en_classes;embedding_mode,3903 records,,authors' internal archive,2025-09-18T10:01:44Z,Table 2,n/a (metric output),"per-molecule chirality metrics of the original run (3,903 molecules, same order as the mol_id values of the HF chirality config; Euclidean distance between embeddings)"
results/chirality/en_sep_results/summary.csv,chirality,"e3fp, gemnet, molae, molspectra, unimol",1835,e2034f2a470389e3866990aefefedc2ca89942ad203591c65aa4710f45ff9e57,csv,19 columns (see header),5x19,,authors' internal archive,2025-09-18T10:17:14Z,Table 2,n/a (metric output),model-level summary of the per-molecule JSON files (FMG and MACE are not part of this run)
results/chirality/chirality_metrics_summary.csv,chirality_legacy_15218,multiple,3135,9024155a5b177ad538b5ddcb03f0a1e118d3020d9edc5b542b8a2ac2753c979f,csv,23 columns (see header),6x23,,authors' internal archive,2025-09-19T22:25:43Z,Table 4,n/a (metric output),"summary for the older 15,218-conformer set (methods UniMol, MolAE, MolSpectra, E3FP, Morgan, GemNet); the Spearman, Kendall and CKA rows of Table 4 correspond to its __cosine columns"
results/traj/energy_metrics_out/config.json,traj,"e3fp, gemnet, molae, molspectra, unimol",676,1cc7c007e1f5089471744f14c197757453c495eeba85ef22b029267008501b05,json,mol_types;root_dir;energy_dir;n_samples;window;traj_len;random_seed;n_jobs;block_size;metric_embed;out_dir;summary_csv;details_csv;save_intermediate,,,authors' internal archive,2025-09-22T03:43:20Z,"Tables 3,6,7",n/a (metric output),"run configuration (n_samples=100, window=2000, random_seed=2025, metric_embed=cosine)"
results/traj/energy_metrics_out/summary_overall.csv,traj,"e3fp, gemnet, molae, molspectra, unimol",4362,88a1997bc51a98cf339c79745b2c7ef12fb81ace51eb359aba85cc5be813258a,csv,41 columns (see header),5x41,,authors' internal archive,2025-09-22T04:28:19Z,"Tables 3,6,7",n/a (metric output),"model-level means and 95% CI (E3FP, GemNet, MolAE, MolSpectra, UniMol); its EJS columns are an earlier single-lambda variant, the published EJS values are in traj_e.csv"
results/traj/energy_metrics_out/details_long.csv,traj,"e3fp, gemnet, molae, molspectra, unimol",5989521,464a2efcdfdecb79a3e1ccedaa7a1091ac1b19077237847e13d91216e75e8711,csv,mol_type;sample_start;sample_end;model;metric;value,100000x6,,authors' internal archive,2025-09-22T04:28:19Z,"Tables 3,6,7",n/a (metric output),"per-window metrics, all molecules"
results/traj/energy_metrics_out/details_rmd17_aspirin.csv,traj,"e3fp, gemnet, molae, molspectra, unimol",581450,5a20702fc252a3b4470e5bb2ce280928b8f4c63845aba17773d34bda908fe3c4,csv,mol_type;sample_start;sample_end;model;metric;value,10000x6,,authors' internal archive,2025-09-22T03:47:56Z,"Tables 3,6,7",n/a (metric output),per-window metrics for one molecule
results/traj/energy_metrics_out/details_rmd17_azobenzene.csv,traj,"e3fp, gemnet, molae, molspectra, unimol",612110,e34b9137dc6cea01a0972626e7cf3340aca890f7c5044ea883bb840479fe9422,csv,mol_type;sample_start;sample_end;model;metric;value,10000x6,,authors' internal archive,2025-09-22T03:52:31Z,"Tables 3,6,7",n/a (metric output),per-window metrics for one molecule
results/traj/energy_metrics_out/details_rmd17_benzene.csv,traj,"e3fp, gemnet, molae, molspectra, unimol",580800,43ce0260e5cd458ebb0d37426c67c3cc5791fde16dd6270a82418ab78144abee,csv,mol_type;sample_start;sample_end;model;metric;value,10000x6,,authors' internal archive,2025-09-22T03:57:06Z,"Tables 3,6,7",n/a (metric output),per-window metrics for one molecule
results/traj/energy_metrics_out/details_rmd17_ethanol.csv,traj,"e3fp, gemnet, molae, molspectra, unimol",579230,a9feee897804d88b93f4eab3f7e4ed678141dae0e16ed73936f528a7f385c636,csv,mol_type;sample_start;sample_end;model;metric;value,10000x6,,authors' internal archive,2025-09-22T04:01:34Z,"Tables 3,6,7",n/a (metric output),per-window metrics for one molecule
results/traj/energy_metrics_out/details_rmd17_malonaldehyde.csv,traj,"e3fp, gemnet, molae, molspectra, unimol",640781,a693cee81d7b068b72e4fa80da7759714afeaaae3b4c13d27cc51ea12a9a0f23,csv,mol_type;sample_start;sample_end;model;metric;value,10000x6,,authors' internal archive,2025-09-22T04:06:00Z,"Tables 3,6,7",n/a (metric output),per-window metrics for one molecule
results/traj/energy_metrics_out/details_rmd17_naphthalene.csv,traj,"e3fp, gemnet, molae, molspectra, unimol",621504,6d23a3f33c0258ed8c1d03e1068aebbe61eba322fbc0b74c9c20ba13253c5316,csv,mol_type;sample_start;sample_end;model;metric;value,10000x6,,authors' internal archive,2025-09-22T04:14:55Z,"Tables 3,6,7",n/a (metric output),per-window metrics for one molecule
results/traj/energy_metrics_out/details_rmd17_paracetamol.csv,traj,"e3fp, gemnet, molae, molspectra, unimol",621424,104d4ab4f4c6c8339aaad30748cce5d558a436ef920b8ecd1af56f9dd86c2ab3,csv,mol_type;sample_start;sample_end;model;metric;value,10000x6,,authors' internal archive,2025-09-22T04:19:18Z,"Tables 3,6,7",n/a (metric output),per-window metrics for one molecule
results/traj/energy_metrics_out/details_rmd17_salicylic.csv,traj,"e3fp, gemnet, molae, molspectra, unimol",600734,0d51c3735ec10103821fbfb296702a2f30e99ef637551411325fe96c8e5164ab,csv,mol_type;sample_start;sample_end;model;metric;value,10000x6,,authors' internal archive,2025-09-22T04:23:46Z,"Tables 3,6,7",n/a (metric output),per-window metrics for one molecule
results/traj/energy_metrics_out/details_rmd17_toluene.csv,traj,"e3fp, gemnet, molae, molspectra, unimol",581499,91aa2709ad85870dae939de77d95b49578af367b91580f081a396ddf88762f28,csv,mol_type;sample_start;sample_end;model;metric;value,10000x6,,authors' internal archive,2025-09-22T04:10:30Z,"Tables 3,6,7",n/a (metric output),per-window metrics for one molecule
results/traj/energy_metrics_out/details_rmd17_uracil.csv,traj,"e3fp, gemnet, molae, molspectra, unimol",570457,741520ab707cd4863e653f4976da8be70947b38d3a92ebe2dafa10256c77568f,csv,mol_type;sample_start;sample_end;model;metric;value,10000x6,,authors' internal archive,2025-09-22T04:28:19Z,"Tables 3,6,7",n/a (metric output),per-window metrics for one molecule
results/traj/energy_metrics_out_fix_ckf/config.json,traj,"e3fp, gemnet, molae, molspectra, unimol",676,1cc7c007e1f5089471744f14c197757453c495eeba85ef22b029267008501b05,json,mol_types;root_dir;energy_dir;n_samples;window;traj_len;random_seed;n_jobs;block_size;metric_embed;out_dir;summary_csv;details_csv;save_intermediate,,,authors' internal archive,2025-09-21T02:37:48Z,"Tables 3,6,7",n/a (metric output),earlier run (2025-09-21) with a byte-identical config.json; no ROC_AUC/PR_AUC columns; in summary_overall.csv only cka_rbf differs from energy_metrics_out (by less than 2e-9)
results/traj/energy_metrics_out_fix_ckf/summary_overall.csv,traj,"e3fp, gemnet, molae, molspectra, unimol",3894,9ec78b88865779169afe57f73af2f5587945698aa40d1e07cd92bc218f345645,csv,37 columns (see header),5x37,,authors' internal archive,2025-09-21T03:19:14Z,"Tables 3,6,7",n/a (metric output),earlier run (2025-09-21) with a byte-identical config.json; no ROC_AUC/PR_AUC columns; in summary_overall.csv only cka_rbf differs from energy_metrics_out (by less than 2e-9)
results/traj/traj_e.csv,traj,"e3fp, gemnet, molae, molspectra, unimol",8937,d74e6281242ef9836a0c57d7615b5c3adddccc2b9aa8cb2cb8b09b64ebcc4301,csv,83 columns (see header),5x83,,authors' paper directory,2025-09-23T00:37:53Z,"Tables 3,6,7",n/a (metric output),"direct source of Tables 6/7 (model-level means and 95% CI); EJS recomputed with the robust multi-lambda variant; non-EJS columns equal energy_metrics_out/summary_overall.csv; not part of the nyubox backup (from the authors' paper-figure directory, 2025-09-23)"
results/rotation/all_metric.csv,rotation,"e3fp, gemnet, molae, molspectra, unimol",3022,a15925357ef410040b0e7160fb8963fc689fe1c3c343ef5598b0beabc40df285,csv,"index model (e3fp, gemnet, molae, molspec, unimol); 2-level header {cosine, euclidean} x 13 metrics (A1_spearman, A2_kendall, B_dcor, C_mantel_r, C_mantel_p, D_stress1, D_fit_a, D_fit_b, G_cka_rbf, H_LIE@k, J_isotonic_R2, torsion_sp, AS)",5x26,,authors' internal archive,2025-09-14T04:20:25Z,Table 1,n/a (metric output),"model-level means of the 10% sample run; Spearman/Kendall/CKA/isoR2/Torsion-SP cosine columns match Table 1; the Table 1 LIE@k and AS cells come from metrics_sup_100.json.gz, not from this file"
results/rotation/model_metric_summary.csv,rotation,"e3fp, gemnet, molae, molspectra, unimol",3022,a15925357ef410040b0e7160fb8963fc689fe1c3c343ef5598b0beabc40df285,csv,"index model (e3fp, gemnet, molae, molspec, unimol); 2-level header {cosine, euclidean} x 13 metrics (A1_spearman, A2_kendall, B_dcor, C_mantel_r, C_mantel_p, D_stress1, D_fit_a, D_fit_b, G_cka_rbf, H_LIE@k, J_isotonic_R2, torsion_sp, AS)",5x26,,authors' internal archive,2025-09-14T04:36:14Z,Table 1,n/a (metric output),byte-identical copy of all_metric.csv
results/rotation/summary.parquet,rotation,"e3fp, gemnet, molae, molspectra, unimol",20550,c80a9f4077c47f4e405b12a1ffe78a78a557118bf61b4976669e830a573cb69b,parquet,"index model (E3FP, GemNet, MolAE, MolSpectra, UniMol); column MultiIndex {cosine, euclidean} x metrics",5x26,,authors' internal archive,2025-09-14T19:55:51Z,Table 1,n/a (metric output),same values as all_metric.csv (cosine and euclidean x 13 metrics x 5 models; max abs difference 3.6e-15)
results/rotation/metrics_all_0.1_1.json.gz,rotation,"e3fp, gemnet, molae, molspectra, unimol",812280449,c2379714f9e59d6c08b78c8190fb669a609a72332eccbe4f446f6dafdd93db65,json.gz,"top-level model keys e3fp, unimol, molae, molspec, gemnet; model -> molecule key -> metrics with __extras__ (pairs: torsion_rad, rmsd, distance); some models nest metrics under cosine/euclidean","molecules per model: e3fp=146389, unimol=146389, molae=146389, molspec=146389, gemnet=146389; 2716109313 bytes decompressed",,authors' internal archive,2025-09-14T03:41:18Z,Table 1,n/a (metric output),"per-molecule metrics of the 10% sample run (146,389 molecules per model; sample seed 2027, up to 100 pairs per molecule); source of the Table 1 Spearman/Kendall/CKA/isoR2/Torsion-SP cells; for GemNet, the stored pair distances of 1,096 shard-2 molecules (offset >= 560,081) correspond to embedding rows shifted by 7 (see README, Rotation)"
results/rotation/metrics_sup_100.json.gz,rotation,"e3fp, gemnet, molae, molspectra, unimol",6568875347,5eefdac71ecc60431760b25bd464935be9fa71f534de9c7e7875db9bb284ef03,json.gz,"top-level model keys e3fp, unimol, molae, molspec, gemnet; model -> molecule key -> metrics with __extras__ (pairs: torsion_rad, rmsd, distance); some models nest metrics under cosine/euclidean","molecules per model: e3fp=1464493, unimol=1464493, molae=1464493, molspec=1464493, gemnet=1464493; 23670301685 bytes decompressed",,authors' internal archive,2025-09-16T22:11:37Z,Table 1,n/a (metric output),"per-molecule LIE@k and AS of the run over all molecules (1,464,493 molecules per model); source of the Table 1 LIE@k and AS cells; for GemNet, the stored pair distances of the shard-2 molecules with offset >= 560,081 correspond to embedding rows shifted by 7, and the molecule at offset 560,074 is absent (see README, Rotation)"
splits/rmd17/index_train_01.csv,traj,n/a,5880,67f2c51e7c00bbc1f9fc5ba90863e5d526e6bca0d885bb68f9a1df4a5b7825cb,csv,(no header) one frame index per line,1000x1,int64,authors' internal archive,2020-07-18T16:32:53Z,"Tables 8,9 (split 01)",n/a (data split),"official rMD17 split file (1,000 frame indices), unchanged; the RMD17 fine-tuning inputs in the authors' backup correspond to split 01"
splits/rmd17/index_train_02.csv,traj,n/a,5888,437d61f05031ae35ff3bcf6aa22b2de4e56f9cfa10af169a5c604871b11056fc,csv,(no header) one frame index per line,1000x1,int64,authors' internal archive,2020-07-18T16:32:53Z,"none (official split, included for completeness)",n/a (data split),"official rMD17 split file (1,000 frame indices), unchanged"
splits/rmd17/index_train_03.csv,traj,n/a,5895,9d87806d98b902298568844b3a3bf694de51c2266066f2d7cd90810bcf4e2524,csv,(no header) one frame index per line,1000x1,int64,authors' internal archive,2020-07-18T16:36:14Z,"none (official split, included for completeness)",n/a (data split),"official rMD17 split file (1,000 frame indices), unchanged"
splits/rmd17/index_train_04.csv,traj,n/a,5902,8d4d44298dbb15895472b7da8c0429c14449e88390450ecc202822d50a36b6e6,csv,(no header) one frame index per line,1000x1,int64,authors' internal archive,2020-07-18T16:32:53Z,"none (official split, included for completeness)",n/a (data split),"official rMD17 split file (1,000 frame indices), unchanged"
splits/rmd17/index_train_05.csv,traj,n/a,5880,daa7e1351047d67a9a5d91ee44968ce708138e0f4f7a47fc38cc9c8d109fd636,csv,(no header) one frame index per line,1000x1,int64,authors' internal archive,2020-07-18T16:32:53Z,"none (official split, included for completeness)",n/a (data split),"official rMD17 split file (1,000 frame indices), unchanged"
splits/rmd17/index_test_01.csv,traj,n/a,5896,65bfd73039f32a73586b84d799b96cea4fb4809a642611a7e8e8d94b9a5982f8,csv,(no header) one frame index per line,1000x1,int64,authors' internal archive,2020-07-18T16:32:53Z,"Tables 8,9 (split 01)",n/a (data split),"official rMD17 split file (1,000 frame indices), unchanged; the RMD17 fine-tuning inputs in the authors' backup correspond to split 01"
splits/rmd17/index_test_02.csv,traj,n/a,5887,161f85238146e9398f84b22d250c350cb51916af5f93a51b0b8e0abb671883d8,csv,(no header) one frame index per line,1000x1,int64,authors' internal archive,2020-07-18T16:32:53Z,"none (official split, included for completeness)",n/a (data split),"official rMD17 split file (1,000 frame indices), unchanged"
splits/rmd17/index_test_03.csv,traj,n/a,5888,2d5dbebdf942ead1b44fa496e037a6a6c4814d1615907e5f42ca2f354dca3925,csv,(no header) one frame index per line,1000x1,int64,authors' internal archive,2020-07-18T16:35:52Z,"none (official split, included for completeness)",n/a (data split),"official rMD17 split file (1,000 frame indices), unchanged"
splits/rmd17/index_test_04.csv,traj,n/a,5880,b6716781813dfc569e820f45f9741d18b4c8fb1ac71a7a17b21a6780a9b37d24,csv,(no header) one frame index per line,1000x1,int64,authors' internal archive,2020-07-18T16:32:53Z,"none (official split, included for completeness)",n/a (data split),"official rMD17 split file (1,000 frame indices), unchanged"
splits/rmd17/index_test_05.csv,traj,n/a,5886,9cd07efd184dced6320b8656cf9efef2a59534d16eec85e536a2b04aa40775fe,csv,(no header) one frame index per line,1000x1,int64,authors' internal archive,2020-07-18T16:32:53Z,"none (official split, included for completeness)",n/a (data split),"official rMD17 split file (1,000 frame indices), unchanged"