graphium/__init__.py,sha256=16WB2T_A6sSOLgSg2viNCFoIQOMxlGOV_AifYlgPZt8,169
graphium/_version.py,sha256=29LUFq28BBS5rGvwY2IAQFngBwRtyCppjMRoupmc4gg,219
graphium/cli/README.md,sha256=Vc8q6MpUpHIAerKBDLOGYTJfhNTk74B2prTldfqfwFg,205
graphium/cli/__init__.py,sha256=STupu_wAmJS6yaAboMX1Di-x6doPHOVmV9sU4fB5UUk,54
graphium/cli/data.py,sha256=zV9F79MQNsbVbF3PD2MFNohVyudnt55sSO_-yUMGI_A,1206
graphium/cli/main.py,sha256=wahBwIFe4svddBSa1ybYKkshZkliNaThqEUvXmQUM7c,123
graphium/config/README.md,sha256=mmWUhiX5u5xIR7JtNVZZpiFZ1j18IIfroI4XGxn1rzA,349
graphium/config/__init__.py,sha256=pD1gyCrxf2PczGvfoNiIKlSaNuRXpEz-UL6FVQ6P0_s,212
graphium/config/_load.py,sha256=CBfkaXMNHkwSikYQJBwz5okndU9X1srxEQMmVHKKtqg,328
graphium/config/_loader.py,sha256=E0ADzmxms3nZYzTn9XJcD-7X2tPBSMEzyJ3WMgpAm3Q,20671
graphium/config/config_convert.py,sha256=0tycYU8PM9wxyHVcBs3MHTxFHZCmGa_k_gwYH5tjHxM,902
graphium/config/fake_and_missing_multilevel_multitask_pyg.yaml,sha256=Pf3nKcDZhdf3MXuU74p_ZW2uj81c0FcWjttmS0POuFw,5228
graphium/config/fake_multilevel_multitask_pyg.yaml,sha256=gsIC_EONJF5vD3xochmtcaPZZk6T6iYZbXS-ZjntpZs,5222
graphium/config/zinc_default_multitask_pyg.yaml,sha256=7fRaBC_vqY0Q1xS2nFroDWxhAwl-qZgBB_aS_T5R_jQ,5116
graphium/data/README.md,sha256=agvEjJnO7qSFwuAf042ro7CsOYMy1SUSw-T3BMuA36A,589
graphium/data/__init__.py,sha256=jd2iKwJbClWnqhf5nKEN4aUf4RfChSGjkZIA-3mgwfg,408
graphium/data/collate.py,sha256=rZ7H2HEn2L7ioLXHmltgSwBpuf0NJZ9d5IsibZvcAd8,13677
graphium/data/datamodule.py,sha256=jDu1rUmWbr4DhGP3u8j5gevIYaaDoWoj9SGus4PHm54,118056
graphium/data/dataset.py,sha256=LKN-vIG3mwVVxArSjxe1AP4v2wNHQ_wGSt25qzy-6Eo,27435
graphium/data/multilevel_utils.py,sha256=0LPDLvRspuI2JVMLV2gs1FZNt6HRDmvyyeZaPjs6IJQ,1888
graphium/data/normalization.py,sha256=J0j8B6ZBbj6leqCt9AnNXufg7MkQjssyPEkLX4_EVrI,4657
graphium/data/sampler.py,sha256=PsKelQgL220VHIL4enQgScr9xHifk24yqgXgIy_-Z5Q,2747
graphium/data/sdf2csv.py,sha256=56KIAJzl3nx2Bjvhg7ihK4XUJAjJCz8Q6BIphmUBbqs,2962
graphium/data/smiles_transform.py,sha256=INh_umQKDID62J2h1U9Tja8CvLUBvXLRSdaoXW0Tu4Q,3527
graphium/data/utils.py,sha256=FjZyGtmUZnho8OK2sQroc23Ao_dDcgCLBf1nTDxuD_k,5391
graphium/data/L1000/datasets_goli-L1000_parse_gctx_to_csv.ipynb,sha256=6w24B0w4YQgsSUoyNjqGiwO-ST0NKoVAatTKNVBH1Zc,450311
graphium/data/QM9/micro_qm9.csv,sha256=dnd0r7H2y8mv8EVEULhjKmZc8qQzSGauYurJrE-z7ns,225339
graphium/data/QM9/micro_qm9.parquet,sha256=u-dSkoGSBEBsAVJp9SE3se0xhicYGl7xtRSzpzGrvUs,191173
graphium/data/QM9/norm_micro_qm9.csv,sha256=zrKsQv3Ex52DMp_CZUBofDTRiRZ1cGnsnwzmbRHJY7U,396078
graphium/data/make_data_splits/make_train_val_test_splits_large.ipynb,sha256=ZWeoiK1tiDeAMfVDj-0JuJ6CT71NuCn-chcXH0SIAj8,21363
graphium/data/make_data_splits/make_train_val_test_splits_small.ipynb,sha256=uQbfNp-wd7lvM2sMNuSyB1q6pi6QhkZBYACGkfpe2Oc,3497
graphium/data/micro_ZINC/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
graphium/data/micro_ZINC/micro_ZINC.csv,sha256=keip2fR39GvwHe160IkITChqw4GFfmR73lgdm_1L7OI,76831
graphium/data/multitask/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
graphium/data/multitask/tiny_ZINC_SA.csv,sha256=2fwxNalfpTpe-zg_eVjTbBlUR6ZmMn-hVpDlh_1ltKU,5779
graphium/data/multitask/tiny_ZINC_logp.csv,sha256=j5GRbu64w0MtLIGWcclnYzoD0ronIrT4s1iB-CnYAro,5307
graphium/data/multitask/tiny_ZINC_score.csv,sha256=ucsOVf9nb7msDriiy4jJsdqSPXqrymcglrskCwBSTDc,5839
graphium/data/single_atom_dataset/single_atom_dataset.csv,sha256=rLZAm7c64vaoCMETOQ88J-eNUYQSad4wL1ZHz8XF7Ms,54
graphium/expts/pyg_batching_sparse.ipynb,sha256=qt5Cnl-B29EjQTHPe5l8wsRdx1U_rRXhcMyPxttXcvs,2774
graphium/features/README.md,sha256=DuDRnoFvyT-LmQPJoEwqrCp2RJr1lLgPuOBk3ezGBWw,759
graphium/features/__init__.py,sha256=aw3i9YiXneyxcvrZpWdF6ZPXOe4P3C7sdEb21sRkheg,405
graphium/features/commute.py,sha256=Wil6cxufO-TGFvPdQY_H6T3ZLX2sOupY4uVPxlOAByI,1738
graphium/features/electrostatic.py,sha256=ZIajH3VvFKJG_ezKrR2lH6bkIIkw_KpHZM1S8wwJo-w,1320
graphium/features/featurizer.py,sha256=gfn2JJKL61FVuWIoKFFnL86gLCsWp6-cM2U69p4OCoc,47012
graphium/features/graphormer.py,sha256=QDeByPtoBuCvPMbl2lSLEJ1Cl5sJxz_4zM6WmQtRv80,1300
graphium/features/nmp.py,sha256=T3cxTZ8OJjAGHaxK2L1yWdtPI5nbIPUmgJjmCSJt8Vk,3148
graphium/features/periodic_table.csv,sha256=PgEdqWoDTm59CUqU6nqzX6YwmtRySFUxCjkxfszKAuU,16621
graphium/features/positional_encoding.py,sha256=Rh8PiD7v88ASBgqEVsHzXxo6N-8jF4W1DHrAJA9KaKM,6382
graphium/features/properties.py,sha256=9cx3V38Kjklm-AjTgLAgDWaNOOwLHNBL-AxixNzRdoA,3855
graphium/features/rw.py,sha256=mhRSWD0E73McijcE2oNmyn87QljIOiV98OzA3Esdf5E,5806
graphium/features/spectral.py,sha256=c-95RRLg3nX0tnzjw-aAZKBFWZKFYIcpASXVZubGfLw,7509
graphium/features/test_new_pes.ipynb,sha256=VMkD6juAI4iD8oVzSUqwLoo5HWy4qcapjilW8E-3uLg,51424
graphium/features/transfer_pos_level.py,sha256=McSBlTrOutGFuBVosE9uRlQcKsbNbHLgY4cRwp_pglM,11156
graphium/ipu/README.md,sha256=Y21HOpZohh0I5gxai0ty0A4tJYTql0oPy18V5M_0q4Y,470
graphium/ipu/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
graphium/ipu/ipu_dataloader.py,sha256=r0TJFhRv5q0ylwmsQmifmSc8-69ut55WKiwA9lRXqSE,16392
graphium/ipu/ipu_losses.py,sha256=i2yC5jwdo4RWDfUb2AX1RYKBGmzpBYxm86N6pCjVum8,6643
graphium/ipu/ipu_metrics.py,sha256=V2QfGZfgferBJaswb-p71DSUGEAMLjP2KHXYx-2274A,36460
graphium/ipu/ipu_simple_lightning.py,sha256=NEJd03PcN3F0JHyPTCsevPup-qchTsHgm7eKNZcmpfQ,5179
graphium/ipu/ipu_utils.py,sha256=_aXflqtN9q_zlOzWBpiT_4GExQlInt63RzTPFUTu6K0,6181
graphium/ipu/ipu_wrapper.py,sha256=IMGunJ242OoJliXT_sh-GnlGy3MpTFaBJ8yYcks0rEI,8260
graphium/ipu/to_dense_batch.py,sha256=BybXr0Mre62oLwqvJAySmBsYrc6zPnLfPog9RCXzpTk,6863
graphium/nn/README.md,sha256=A04Iaw5-Xl5VT-E21e0n0BgG7nqG9Hdm2t3h2QUdFfU,635
graphium/nn/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
graphium/nn/base_graph_layer.py,sha256=wZQpWznoLp8n0euRY_dPECxILrw6HADwMUBAaiOLxF0,12676
graphium/nn/base_layers.py,sha256=xOCDxZkIJpLANvSmLTPaFHAND6fZ1DJqmtzbZEpSwnk,27672
graphium/nn/residual_connections.py,sha256=sZX9fFAjRnTCMc0-IGdALHE0z3HXK0hjPSplFTdxKaA,19115
graphium/nn/utils.py,sha256=V5IydgxD95zoQAUSlDPcgUxktMDK38iAb-SM-1ktqsM,2242
graphium/nn/architectures/README.md,sha256=MizWCNW7k8u4KdpEP_JACj_GDWoPg_enWPf8VAuFDJ8,467
graphium/nn/architectures/__init__.py,sha256=7YbcUejkjk4GWfZNkqIjzRkqAyzvShq3g8EkD0AuzKo,246
graphium/nn/architectures/encoder_manager.py,sha256=EsyNbYHYWYuaO0zYHgpOXL4g9laFW1UmtemsrEuApdY,12326
graphium/nn/architectures/global_architectures.py,sha256=FNbMI2nJ6htc5wvJeLSnRU2qnm6Dy-ZZTO7pHhv1L-A,73339
graphium/nn/architectures/pyg_architectures.py,sha256=mRxk5OhIk_4QzyjsMKjN-3XtgSikoNN9HTluUKSBZmU,3999
graphium/nn/encoders/README.md,sha256=dYhHWe_nb5eYRl4ZrdMxFooxZI-R0dogy16OjySbBM8,651
graphium/nn/encoders/__init__.py,sha256=I27uJWrrikcNVfHpA8qa3nv4gx4ty9D2kgG0jd-Cw00,315
graphium/nn/encoders/base_encoder.py,sha256=xhrh869TXhvKWcvVrxczw3hjyztIuWuukbzDtSk8mvQ,4736
graphium/nn/encoders/bessel_pos_encoder.py,sha256=7xEif53G6orzFhSkp8dbbCkyVL3_z_wSBCExe4tpjCM,9382
graphium/nn/encoders/gaussian_kernel_pos_encoder.py,sha256=y6z-2zLHz9IvMP7nXRLgDRdOiFrL5rf1qgvN27LP9Dw,6436
graphium/nn/encoders/laplace_pos_encoder.py,sha256=XYfwddrmuEGijJHUCcFzAGa2g61kX23joyorVQOMfAg,9931
graphium/nn/encoders/mlp_encoder.py,sha256=lPiB1747nj4YmW1sGN2sDbn_yH3fwDNGYN0SJ0Gns-Y,11261
graphium/nn/encoders/signnet_pos_encoder.py,sha256=gpIzzfogV9q8_wyv27YgUfBqjqIeH0b-My5FUPqEfh8,11850
graphium/nn/pyg_layers/README.md,sha256=cJrItcr1AlHun-ndhgyxl0GiHwGi7Fhz8VYX-Nc7R8c,770
graphium/nn/pyg_layers/__init__.py,sha256=QiS2_wruEkR4XI0hKgiXvFvN3VHj7eBSxGspc6gz9EE,457
graphium/nn/pyg_layers/dimenet_pyg.py,sha256=mJyKJ1wOPCFqK9MNB90b5mSas8GhVTVndNeZZ0k-daQ,10952
graphium/nn/pyg_layers/gated_gcn_pyg.py,sha256=fLzGybBain3IBD9J8MCGesM9u6ptpAqqpHrAOgNLAAw,7752
graphium/nn/pyg_layers/gcn_pyg.py,sha256=jpAHXf-8OpWOsZSxs2cxOHYQqHugsITIrpR963K04AU,3162
graphium/nn/pyg_layers/gin_pyg.py,sha256=kiboUYyabl_PAPiG5LmpW0Qih1gGm22_fkQgNB6l0f0,8906
graphium/nn/pyg_layers/gps_pyg.py,sha256=9djcqz4_RgPiVcyEyYR-otJimqhww_qQtwlPoYuqL2Q,16649
graphium/nn/pyg_layers/mpnn_pyg.py,sha256=vUg-eFgJ3wzfg4zPiF9X5OvIlDu-lIrwpr_v0GTT0RA,13289
graphium/nn/pyg_layers/pna_pyg.py,sha256=DD7dRoSthDzQW1XMuMp-L4wm6mjiLLKN4DCoM751ihs,10582
graphium/nn/pyg_layers/pooling_pyg.py,sha256=JGcFw_9M-RtlDydUFOrXD6Fng_GlvN70efEpjK7byVM,12710
graphium/nn/pyg_layers/utils.py,sha256=iiDVR85ymEyG3qVsiFoU2n8n5SS6-PRGKHfKcboNT6A,8994
graphium/trainer/README.md,sha256=V8893dzjVPkZsU0dH4E_WbHJt_WTlomf8sWd1y4C8xw,497
graphium/trainer/__init__.py,sha256=AmTz-4E5RmQSAJQ4UMjjR0fQHtPjKLOS3QK6znNOU9s,86
graphium/trainer/losses.py,sha256=y67iEG8iM3diNl3-cthJTM-_h6Q1J9H0Wpr-RjtSyX8,4731
graphium/trainer/metrics.py,sha256=D_WBuV9svktc4Cf4R1eiDA40Y9TENyMqB7uKxd8M2tQ,15238
graphium/trainer/predictor.py,sha256=V6x0x4ZidpjIXosIcUk0xwRgW-xXLIRv8tplK8n-_XY,30800
graphium/trainer/predictor_options.py,sha256=KyPO9oKtDtHidQAzhlpdJO-K2c9_rG_N6j569T5MbRk,10206
graphium/trainer/predictor_summaries.py,sha256=P52SGSW9aj8khJk3IHsR4MFeQfiMOzxq-Flv0cfu5Pw,19607
graphium/utils/README.md,sha256=vaL03k1Vj13ieSW6d8TYeRUxerfkurPX7qcBRpOwQ5U,325
graphium/utils/__init__.py,sha256=VjJinhWPlbrF65jyfGi-SgxW8JOsvqyBy2UiNNqQtL8,64
graphium/utils/arg_checker.py,sha256=uDA9TODtiQMQrYUMvaCjBe7ABf1W9bS_LvRlDdeXNQs,7761
graphium/utils/command_line_utils.py,sha256=B7DMuYb0zHaBEaCViH6YW4QWDDSeYOZhr48lLuyANVc,2756
graphium/utils/custom_lr.py,sha256=SUHTbR6un1HwYWm9NeH9LsSR7Pg8VwqCI6BB_cHSiMs,2340
graphium/utils/decorators.py,sha256=x3zGiwG-Fj4p1AoA4s4EOfV4Da5-j6b3p8ZkV38tya4,415
graphium/utils/dict_tensor.py,sha256=dzVW98weyFCVnLsQsvnsxVGEgnWN7oELhsP3PX88Bt8,10154
graphium/utils/fs.py,sha256=PLjm2wJLAOUajS69JrK7SLZwAxkE6egOi3IlF_-ykSY,6504
graphium/utils/hashing.py,sha256=IqtzspJSnePs4nvgX8S5qGT0s1hkuS0f-JI4Xzq1Hws,433
graphium/utils/moving_average_tracker.py,sha256=-L32WQ15_yREmo1LkYrqazWtEjEvmqqmtQmsX_WiRSs,468
graphium/utils/mup.py,sha256=6sFuS3DFCvqyEPN04RaEP8GIjvDZLR_v78pm9eaa0Xs,2614
graphium/utils/packing.py,sha256=6kI0KX8sinAmJsaJCxCuO-9qAJNPkruBVYb5JC2cmVw,13514
graphium/utils/read_file.py,sha256=yEZ2tyokC95NZbG-1A4s0fEYKo-RtYzkNoeXsL1Ym3w,5197
graphium/utils/safe_run.py,sha256=Zf98v8IYUBUefXHJ5KzWWhPeWwjA0kzHwMlOPKBIkyg,2194
graphium/utils/spaces.py,sha256=6lglc6YLefwUCBTAE1_XG5kuqR-shEb1HQq7jG5JA38,4256
graphium/utils/tensor.py,sha256=gCoi4GSm9KhI-WJpHH0med6ZwIGQN26OrTx-jkNfFaY,11698
graphium/visualization/README.md,sha256=QeFzQ-up4nRtPTViZf1UuA89Lt9ESKvb1kNXnk26vZU,203
graphium/visualization/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
graphium/visualization/vis_utils.py,sha256=eNhI_rQxuBaDD_847tmecOMEvgzRssKDD7fPCs3f3vE,1149
graphium-2.2.0.dist-info/LICENSE,sha256=i1gRxhriIQQP7ohsg9fdAwm775-TZDLLtMqng6ePbj8,11506
graphium-2.2.0.dist-info/METADATA,sha256=gRw_Y3713mnmM3bhR8SuuknefNYvSPpICMJNsBl_mSs,7951
graphium-2.2.0.dist-info/WHEEL,sha256=pkctZYzUS4AYVn6dJ-7367OJZivF2e8RA9b_ZBjif18,92
graphium-2.2.0.dist-info/entry_points.txt,sha256=HIekWEbZJZrZQqCgrrB0Cwvd5aXGMng62RN-KH8rB8w,51
graphium-2.2.0.dist-info/top_level.txt,sha256=BdN7DrbLozw6dGJWToymkCZsLp6AUIbvIR5NYYXkYVY,9
graphium-2.2.0.dist-info/RECORD,,
