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Publish license-cleared GenBench datasets

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DATA_LICENSES.md ADDED
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+ # Dataset licenses and attribution
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+
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+ The GenBench software is MIT-licensed, but that license does **not** apply to
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+ third-party datasets. Each stored dataset retains its upstream license. The
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+ prepared files are adaptations: GenBench verifies the upstream release, then
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+ performs the deterministic splitting, normalization, packing, or feature
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+ selection described in that benchmark's metadata and preparation module.
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+
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+ ## Publicly redistributed prepared data
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+
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+ | Directory | Source and attribution | License |
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+ |---|---|---|
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+ | `QM9` | Ramakrishnan, Dral, Rupp, and von Lilienfeld, [Data for 133885 GDB-9 molecules](https://api.figshare.com/v2/articles/1057646), including Figshare files 3195389 and 3195404 | [CC0 1.0](https://creativecommons.org/publicdomain/zero/1.0/) |
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+ | `DeepSTARR` | Bernardo P. de Almeida, [DeepSTARR manuscript data](https://doi.org/10.5281/zenodo.5502060) | [CC BY 4.0](https://creativecommons.org/licenses/by/4.0/) |
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+ | `FSDD` | The [Free Spoken Digit Dataset project and recording contributors](https://github.com/Jakobovski/free-spoken-digit-dataset/tree/26eb9aaf76e81b692f806f9140c2d2777410d7a1) | [CC BY-SA 4.0](https://creativecommons.org/licenses/by-sa/4.0/) |
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+ | `JetNet30` | Raghav Kansal, Javier Duarte, Su Hao, Breno Orzari, Thiago Tomei, Maurizio Pierini, Mary Touranakou, Jean-Roch Vlimant, and Dimitrios Gunopulos, [JetNet](https://doi.org/10.5281/zenodo.6975118) | [CC BY 4.0](https://creativecommons.org/licenses/by/4.0/) |
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+ | `MiniBooNE` | Byron Roe, [MiniBooNE particle identification](https://doi.org/10.24432/C5QC87), UCI Machine Learning Repository | [CC BY 4.0](https://creativecommons.org/licenses/by/4.0/) |
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+ | `NavierStokes` | NeuralOperator Team, [Navier-Stokes Dataset](https://doi.org/10.5281/zenodo.12825163) | [CC BY 4.0](https://creativecommons.org/licenses/by/4.0/) |
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+ | `PBMC3k` | 10x Genomics, [3k PBMCs from a Healthy Donor](https://www.10xgenomics.com/datasets/3-k-pbm-cs-from-a-healthy-donor-1-standard-1-1-0) | [CC BY 4.0](https://creativecommons.org/licenses/by/4.0/) |
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+ | `UCIHAR` | Jorge Reyes-Ortiz, Davide Anguita, Alessandro Ghio, Luca Oneto, and Xavier Parra, [Human Activity Recognition Using Smartphones](https://doi.org/10.24432/C54S4K), UCI Machine Learning Repository | [CC BY 4.0](https://creativecommons.org/licenses/by/4.0/) |
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+
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+ The prepared FSDD files are distributed under CC BY-SA 4.0. They are a
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+ separate component of this collection; their ShareAlike condition does not
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+ relicense the other independently packaged datasets or the GenBench software.
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+
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+ ## Source-only datasets
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+
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+ GenBench does not redistribute the following data. The repository contains
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+ checksum-verified Python preparation code that downloads each release directly
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+ from its original host for a user's own use.
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+
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+ | Dataset | Why it is source-only |
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+ |---|---|
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+ | CIFAR-10 | The official release specifies no dataset license or redistribution grant. |
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+ | MNIST | The official distribution and the CVDF mirror specify no general redistribution license. |
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+ | ENZYMES | The TU Dortmund release and its archive README specify no license. |
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+ | ModelNet10 | Princeton states that original CAD authors retain copyright and that the dataset is provided for academic research only. Users must explicitly acknowledge those terms before GenBench downloads it. |
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+
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+ This file records upstream terms for reproducibility and is not legal advice.
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+
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+ "dataset": "DeepSTARR enhancer sequences",
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+ "zenodo_record": 5502060,
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+ "source_url": "https://zenodo.org/records/5502060",
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+ "Sequences_activity_Val.txt": "5f30e863b2239e4f9ade6e7b81b3ff3c",
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+ "split_sizes": {
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+ "activity_columns": [
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+ "Dev_log2_enrichment",
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+ "Hk_log2_enrichment",
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+ "Dev_log2_enrichment_scaled",
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+ "Hk_log2_enrichment_scaled",
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+ "Dev_log2_enrichment_quantile_normalized",
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+ "Hk_log2_enrichment_quantile_normalized"
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+ ],
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+ "generative_training": "official train split only",
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+ "official_activity_predictor": "Keras weights ported exactly to PyTorch at evaluation"
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+ }
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500
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501
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503
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504
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506
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507
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508
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509
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510
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511
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512
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513
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514
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515
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516
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517
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518
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519
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520
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521
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522
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523
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524
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525
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526
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527
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528
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529
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530
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531
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532
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533
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534
+ "ENSG00000161203",
535
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536
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537
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538
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539
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540
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541
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542
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543
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544
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545
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546
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547
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548
+ "ENSG00000163737"
549
+ ],
550
+ "selected_gene_names": [
551
+ "LYZ",
552
+ "S100A9",
553
+ "HLA-DRA",
554
+ "CST3",
555
+ "TYROBP",
556
+ "S100A8",
557
+ "NKG7",
558
+ "LGALS1",
559
+ "CD74",
560
+ "HLA-DPB1",
561
+ "S100A4",
562
+ "LTB",
563
+ "CCL5",
564
+ "HLA-DRB1",
565
+ "HLA-DPA1",
566
+ "AIF1",
567
+ "LST1",
568
+ "FCER1G",
569
+ "IL32",
570
+ "SAT1",
571
+ "COTL1",
572
+ "S100A6",
573
+ "CTSS",
574
+ "FCN1",
575
+ "S100A11",
576
+ "FTL",
577
+ "CD3D",
578
+ "JUN",
579
+ "PSAP",
580
+ "RPL34",
581
+ "SRGN",
582
+ "VIM",
583
+ "CXCR4",
584
+ "PTPRCAP",
585
+ "GPX1",
586
+ "GNLY",
587
+ "GSTP1",
588
+ "LDHB",
589
+ "S100A10",
590
+ "TYMP",
591
+ "JUNB",
592
+ "ZFP36",
593
+ "MT-ATP6",
594
+ "IFITM2",
595
+ "MT-CO2",
596
+ "ANXA1",
597
+ "LY6E",
598
+ "HLA-DRB5",
599
+ "CYBA",
600
+ "IER2",
601
+ "ISG15",
602
+ "NEAT1",
603
+ "NPC2",
604
+ "KLF6",
605
+ "ARPC1B",
606
+ "CD37",
607
+ "ZFP36L2",
608
+ "CD3E",
609
+ "FTH1",
610
+ "CLIC1",
611
+ "NFKBIA",
612
+ "GAPDH",
613
+ "CALM1",
614
+ "SH3BGRL3",
615
+ "LGALS2",
616
+ "EMP3",
617
+ "GABARAP",
618
+ "TSC22D3",
619
+ "GIMAP7",
620
+ "IL7R",
621
+ "IFI6",
622
+ "DUSP1",
623
+ "EIF4A1",
624
+ "HCST",
625
+ "HINT1",
626
+ "HSPA8",
627
+ "CTSW",
628
+ "LIMD2",
629
+ "ANXA2",
630
+ "RPSAP58",
631
+ "TSPO",
632
+ "TXNIP",
633
+ "PLAC8",
634
+ "UBB",
635
+ "TMEM66",
636
+ "IFITM1",
637
+ "ACTG1",
638
+ "ARPC3",
639
+ "EIF4A2",
640
+ "RBM3",
641
+ "ALDOA",
642
+ "RAC1",
643
+ "FXYD5",
644
+ "ID2",
645
+ "CIRBP",
646
+ "CD99",
647
+ "SELL",
648
+ "SRSF5",
649
+ "KLF2",
650
+ "RAC2",
651
+ "PSME1",
652
+ "HNRNPA2B1",
653
+ "HMGB1",
654
+ "RHOA",
655
+ "CCNI",
656
+ "ARPC2",
657
+ "BTG1",
658
+ "TAGLN2",
659
+ "PSME2",
660
+ "CD48",
661
+ "PNRC1",
662
+ "NAP1L1",
663
+ "DDX5",
664
+ "NPM1",
665
+ "EIF3H",
666
+ "C6orf48",
667
+ "EVL",
668
+ "GMFG",
669
+ "RPL36AL",
670
+ "ISG20",
671
+ "UCP2",
672
+ "ATP5L",
673
+ "OAZ1",
674
+ "MT-ND2",
675
+ "MYL6",
676
+ "SERP1",
677
+ "AES",
678
+ "LAPTM5",
679
+ "SLC25A5",
680
+ "PSMB9",
681
+ "YBX1",
682
+ "MYL12B",
683
+ "FOS",
684
+ "CD7",
685
+ "GLTSCR2",
686
+ "ENO1",
687
+ "EIF3K",
688
+ "ITGB2",
689
+ "COX7C",
690
+ "CD53",
691
+ "ITM2B",
692
+ "TUBA1A",
693
+ "PRELID1",
694
+ "CALM2",
695
+ "LSP1",
696
+ "RARRES3",
697
+ "TPI1",
698
+ "ATP5E",
699
+ "SUMO2",
700
+ "GSTK1",
701
+ "PSMA7",
702
+ "ARPC5",
703
+ "FKBP1A",
704
+ "COMMD6",
705
+ "HSP90AA1",
706
+ "TOMM7",
707
+ "APRT",
708
+ "CD52",
709
+ "GPSM3",
710
+ "GPX4",
711
+ "FOSB",
712
+ "BRK1",
713
+ "RPL22",
714
+ "ATP6V0E1",
715
+ "CD79B",
716
+ "UBE2D3",
717
+ "TIMP1",
718
+ "GZMA",
719
+ "CNBP",
720
+ "HNRNPDL",
721
+ "NOSIP",
722
+ "NBEAL1",
723
+ "PYCARD",
724
+ "LAMTOR4",
725
+ "CAPZB",
726
+ "TMA7",
727
+ "EIF3F",
728
+ "HLA-DQA1",
729
+ "CHCHD2",
730
+ "HMGN1",
731
+ "ERP29",
732
+ "IFITM3",
733
+ "SSR2",
734
+ "YWHAB",
735
+ "COX6B1",
736
+ "RNASET2",
737
+ "C19orf43",
738
+ "EDF1",
739
+ "CORO1A",
740
+ "CST7",
741
+ "MYL12A",
742
+ "SOD1",
743
+ "ATP5G2",
744
+ "ATP6V1G1",
745
+ "SNRPD2",
746
+ "SLC25A6",
747
+ "GZMB",
748
+ "OST4",
749
+ "CD79A",
750
+ "PPIA",
751
+ "PPIB",
752
+ "UQCR11",
753
+ "VAMP8",
754
+ "UBC",
755
+ "TRAF3IP3",
756
+ "ATP5D",
757
+ "PPP1CA",
758
+ "PPDPF",
759
+ "DRAP1",
760
+ "C1orf162",
761
+ "HLA-DQB1",
762
+ "NDUFA4",
763
+ "SRSF7",
764
+ "SSR4",
765
+ "CD69",
766
+ "SLC25A3",
767
+ "PCBP2",
768
+ "EEF1B2",
769
+ "MT-ND5",
770
+ "TKT",
771
+ "ARL6IP4",
772
+ "RPS21",
773
+ "EEF2",
774
+ "TALDO1",
775
+ "GIMAP4",
776
+ "PABPC1",
777
+ "HIGD2A",
778
+ "GTF3A",
779
+ "SERF2",
780
+ "UBXN1",
781
+ "TMBIM6",
782
+ "EIF3G",
783
+ "COX5B",
784
+ "HLA-E",
785
+ "BST2",
786
+ "TUBA1B",
787
+ "TCEB2",
788
+ "RPL41",
789
+ "CFD",
790
+ "SRP14",
791
+ "LDHA",
792
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1
+ # QM9 dataset and TD-jumps split
2
+
3
+ ## Summary
4
+
5
+ This directory contains the with-hydrogen QM9 molecular geometries and the
6
+ exact train/validation/test split used by the QM9 experiments in the TD-jumps
7
+ paper, *Trans-Dimensional Generative Modeling via Jump Diffusion Models*.
8
+
9
+ The split was reconstructed from the released jump-diffusion code at commit
10
+ `b2e31007d2c5792dddc1bf03f2e92bf889f42fd8`. The stored split arrays were
11
+ verified byte-for-byte against an independent reconstruction of the TD-jumps
12
+ row arrays.
13
+
14
+ ## Origin and filtering
15
+
16
+ The molecular data come from the official GDB9/QM9 XYZ archive:
17
+
18
+ - Archive: <https://ndownloader.figshare.com/files/3195389>
19
+ - Archive SHA-256:
20
+ `3a63848ac80691bdb8d41834b575afad345b9300d7a2db0c38adb7f6eaa8360c`
21
+ - Official uncharacterized-molecule list:
22
+ <https://ndownloader.figshare.com/files/3195404>
23
+ - Exclusion-list SHA-256:
24
+ `3aa5115d540b356de94791d4a74c3bf1ed91c469ecf52a4f5d7cc0506fe02e24`
25
+
26
+ The original archive contains 133,885 molecules. The same 3,054
27
+ uncharacterized molecules excluded by the released TD-jumps loader were
28
+ removed, leaving 130,831 molecules. `qm9.npz` stores those retained molecules
29
+ in their original archive order after filtering; the split files contain the
30
+ TD-jumps permutation as row indices into that packed file.
31
+
32
+ ## Exact TD-jumps split
33
+
34
+ The released TD-jumps code applies NumPy's legacy `RandomState`/MT19937
35
+ permutation with seed 0 to the 130,831 retained molecules, then divides that
36
+ permutation as follows:
37
+
38
+ | File | Molecules | Permutation positions |
39
+ |---|---:|---:|
40
+ | `train_rows.npy` | 100,000 | 0--99,999 |
41
+ | `valid_rows.npy` | 17,748 | 100,000--117,747 |
42
+ | `test_rows.npy` | 13,083 | 117,748--130,830 |
43
+
44
+ Each split file is a one-dimensional `int64` NumPy array of zero-based rows in
45
+ `qm9.npz`. The three arrays are disjoint, contain every row exactly once, and
46
+ retain the original seed-0 permutation order used by TD-jumps. They are not
47
+ GDB9 molecule IDs; the corresponding one-based GDB9 ID for a packed row is
48
+ available in `qm9.npz` as `source_ids[row]`.
49
+
50
+ For example:
51
+
52
+ ```python
53
+ import numpy as np
54
+
55
+ with np.load("qm9.npz", allow_pickle=False) as qm9:
56
+ offsets = qm9["molecule_offsets"]
57
+ coordinates = qm9["coords"]
58
+ atomic_numbers = qm9["atomic_numbers"]
59
+ train_rows = np.load("train_rows.npy", allow_pickle=False)
60
+
61
+ row = int(train_rows[0])
62
+ left, right = offsets[row : row + 2]
63
+ first_training_molecule = {
64
+ "coords": coordinates[left:right],
65
+ "atomic_numbers": atomic_numbers[left:right],
66
+ }
67
+ ```
68
+
69
+ ## Packed data schema
70
+
71
+ `qm9.npz` is a compressed NumPy archive containing:
72
+
73
+ | Array | Shape | Dtype | Meaning |
74
+ |---|---:|---|---|
75
+ | `coords` | `(2_359_210, 3)` | `float32` | Concatenated XYZ coordinates in angstroms |
76
+ | `atomic_numbers` | `(2_359_210,)` | `int16` | Concatenated atomic numbers |
77
+ | `molecule_offsets` | `(130_832,)` | `int64` | Half-open offsets into the atom arrays |
78
+ | `source_ids` | `(130_831,)` | `int64` | One-based IDs in the official GDB9 archive |
79
+ | `vocabulary_atomic_numbers` | `(5,)` | `int16` | Model vocabulary order `[6, 1, 7, 8, 9]` |
80
+
81
+ The atom order inside each molecule is the order in the official XYZ file; the
82
+ packed dataset does not reorder atoms. In 130,372 molecules all hydrogens follow
83
+ all heavy atoms, 417 molecules have hydrogens intermingled with heavy atoms,
84
+ and 42 molecules contain no hydrogen. The released TD-jumps training
85
+ configuration subsequently randomizes the real-atom ordering on each dataset
86
+ fetch (`shuffle_node_ordering=true`), but that augmentation is not baked into
87
+ these files.
88
+
89
+ ## File checksums
90
+
91
+ SHA-256 checksums of the files in this directory:
92
+
93
+ | File | SHA-256 |
94
+ |---|---|
95
+ | `qm9.npz` | `ddba2129feb7f1676ae0137820d08e489555b8d928c2b943f80be6673dc2ef26` |
96
+ | `train_rows.npy` | `aae8ded4c106664ca06029f697bd6f4b9d2ebd12f1ab8b0506950aa79d3613f1` |
97
+ | `valid_rows.npy` | `ac3a8de760f21a278a64375c2d1aa01468ba73a13cf42613a6511882a41871e7` |
98
+ | `test_rows.npy` | `94bd03e0e51002a954030efe7610e8b81a44dbd51f57d1a9a96d50d0f21c4990` |
99
+
100
+ The reconstruction verified all 130,831 retained molecules against the
101
+ MurrellLab QM9 serialization: element arrays matched exactly and coordinates
102
+ were bitwise identical after conversion to `float32`.
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1
+ ---
2
+ pretty_name: GenBench prepared benchmark datasets
3
+ license: other
4
+ ---
5
+
6
+ # GenBench prepared datasets
7
+
8
+ This repository contains the exact prepared arrays used by GenBench for
9
+ datasets whose upstream terms affirmatively allow redistribution. It is a
10
+ mixed-license collection: there is no blanket license covering every file.
11
+ See [`DATA_LICENSES.md`](DATA_LICENSES.md) for attribution, license links, and
12
+ the transformations made by GenBench.
13
+
14
+ | Directory | Prepared contents | License |
15
+ |---|---|---|
16
+ | `QM9` | Packed characterized molecules and TD-jumps split rows | CC0 1.0 |
17
+ | `DeepSTARR` | Sequence/activity splits and official predictor weights | CC BY 4.0 |
18
+ | `FSDD` | Fixed-window spoken-digit waveform splits | CC BY-SA 4.0 |
19
+ | `JetNet30` | Five-class particle-cloud splits | CC BY 4.0 |
20
+ | `MiniBooNE` | Literature split and normalization | CC BY 4.0 |
21
+ | `NavierStokes` | Fourier-downsampled vorticity-field splits | CC BY 4.0 |
22
+ | `PBMC3k` | Expression splits, PCA, empirical quantiles, and metadata | CC BY 4.0 |
23
+ | `UCIHAR` | Subject-separated inertial-window splits | CC BY 4.0 |
24
+
25
+ `manifest.json` records the byte size and SHA-256 of every file consumed by
26
+ the GenBench downloader. Original archives are omitted because the prepared
27
+ files are sufficient to train and evaluate the published baselines.
28
+
29
+ ## Source-only benchmarks
30
+
31
+ CIFAR-10, MNIST, ENZYMES, and ModelNet10 are intentionally not hosted here.
32
+ Their upstream terms do not clearly authorize GenBench to publish another
33
+ copy. The GenBench Python package downloads them directly from their original
34
+ hosts and verifies their checksums. ModelNet10 additionally requires explicit
35
+ acknowledgement of Princeton's academic-research terms.
36
+
37
+ ```bash
38
+ python -m genbench.download_source_data \
39
+ --output-dir ../datasets \
40
+ --datasets cifar10 mnist enzymes
41
+
42
+ python -m genbench.download_source_data \
43
+ --output-dir ../datasets \
44
+ --datasets modelnet10 \
45
+ --accept-modelnet-academic-research-terms
46
+ ```
47
+
48
+ The analytic spiral and checkerboard targets have no stored dataset; GenBench
49
+ generates those distributions directly in Python.
50
+
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