graphium
View on PyPI — Reverse Dependencies (0)
2.4.5 | graphium-2.4.5-py3-none-any.whl |
Wheel Details
Project: | graphium |
Version: | 2.4.5 |
Filename: | graphium-2.4.5-py3-none-any.whl |
Download: | [link] |
Size: | 1081891 |
MD5: | fef577cc495dd18c19683c65d0d91b17 |
SHA256: | aa5cef44949207966fcc3f29b04834c71655dd5a44deddf9c9da4881d3f87630 |
Uploaded: | 2024-01-19 15:53:58 +0000 |
dist-info
METADATA · WHEEL · RECORD · top_level.txt · entry_points.txt
METADATA
WHEEL
Wheel-Version: | 1.0 |
Generator: | bdist_wheel (0.42.0) |
Root-Is-Purelib: | true |
Tag: | py3-none-any |
RECORD
Path | Digest | Size |
---|---|---|
expts/__init__.py | sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU | 0 |
expts/dataset_benchmark.py | sha256=s7rFRBqALCynXc9gVlHSvXhadIIgn0-WWeonhJkPHls | 4735 |
expts/debug_yaml.py | sha256=KIxPjTavoizMPZAwwgiS8_cps2nVSBizfPRSTulEhZY | 2996 |
expts/main_run_get_fingerprints.py | sha256=CU2ZqYwtuqenaJs_Jc_oG3Eh4W4wlKz1LfwN9eSoQ8I | 2882 |
expts/main_run_multitask.py | sha256=rnKXl8PRW2aRb1f4tM0A_SOABKhg7L_Pq2gvo3yTCmM | 351 |
expts/main_run_predict.py | sha256=75e2TE2LtLvMNe9Xh6Loe-AEQzqb6WH7JrDSsHa4VRM | 2033 |
expts/main_run_test.py | sha256=1Pu6DPVcZShLWqo0zNHZodxqlN1zQpc6i4Lhiu_b5mE | 1283 |
expts/run_validation_test.py | sha256=0tF1iw4l2g9NAm6GLCBI-bHpeYTpGlcf3EYLxOyuiXc | 3166 |
expts/configs/config_gps_10M_pcqm4m.yaml | sha256=GXKaNZxP0BlOzPBCBPiJ05JecE5BiiQDDhG7uKnDYPQ | 9048 |
expts/configs/config_gps_10M_pcqm4m_mod.yaml | sha256=DD2LJItACLTRkeC90OCX5lPpStQ5l9-_IGl12d7D_EE | 9268 |
expts/configs/config_mpnn_10M_b3lyp.yaml | sha256=H85z-IzMjLXYTQ-EeF-thxPs6tquesflg41ebOBKQRU | 10192 |
expts/configs/config_mpnn_pcqm4m.yaml | sha256=_XUHmNOs4hWaxRjaW_kKd2xNvTJBR26xn5udL4rL6qs | 7620 |
expts/data/micro_zinc_splits.csv | sha256=YldB-k_t9hqazohOybE40bn4hmZWNZxHoC4d7yVsnm0 | 5505 |
expts/data/tiny_zinc_splits.csv | sha256=n5KkH5THBEuGHCi2zb3xwjAaoemtA_dR8X2TfMkcy0U | 465 |
expts/hydra-configs/README.md | sha256=Aa_1yz9jJCN5WxZIo4z_sPfWKc6N0Gs1AcEYGvKb-dY | 7445 |
expts/hydra-configs/__init__.py | sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU | 0 |
expts/hydra-configs/main.yaml | sha256=mDG84EaosFpldOovo80tRatUeLR7p2wIr_vMejpE0Uk | 291 |
expts/hydra-configs/accelerator/cpu.yaml | sha256=XWOF8ty08JCXenNGAaG4MvHiBv7fdRQ0bbmZ29IMQQ0 | 9 |
expts/hydra-configs/accelerator/gpu.yaml | sha256=tM1rJUg67FsdyQ2t_cMHIVPAwlfeoPPSO9ogMOOqV2Y | 9 |
expts/hydra-configs/accelerator/ipu.yaml | sha256=rz1xMsxB9ayoYkADsQGkJ7rkg5QXC-5FTaX4G98spJ4 | 711 |
expts/hydra-configs/accelerator/ipu_pipeline.yaml | sha256=qI2-Xdu98mJPnRuhHa5l_nVb7VgdaqPS0prfwKglzn4 | 792 |
expts/hydra-configs/architecture/largemix.yaml | sha256=3qc79ySqutCQvcjn3u2Bp3HUjmrwTsGup2pHbU_CtyU | 3760 |
expts/hydra-configs/architecture/pcqm4m.yaml | sha256=QHlzzmAGqZSiDaiJZhco0cc_on7AhJSzFpJsoPRfIY8 | 4232 |
expts/hydra-configs/architecture/toymix.yaml | sha256=S-3Dvhdmlph5fj5xPd-2_EScSwelDswXk3-oVrXov6c | 3657 |
expts/hydra-configs/experiment/toymix_mpnn.yaml | sha256=5NUBRLa7knrBPFebq54VdK7GeFYGTCdG0NoNktD_m5s | 308 |
expts/hydra-configs/finetuning/admet.yaml | sha256=Sb87utyrsyGVZvYRJ5Pky_HycKoHFymZ8PRRH1tgkb8 | 2801 |
expts/hydra-configs/finetuning/admet_baseline.yaml | sha256=Oov0JIsyyPQkJTxb7Aq2Aa9h0EuTBSDRD-tUwKjgQ9U | 1769 |
expts/hydra-configs/hparam_search/optuna.yaml | sha256=8zi0SEAfgNUNEHMtigcxMr8uyL41NwwZv132ZQPFSfg | 1833 |
expts/hydra-configs/model/gated_gcn.yaml | sha256=m5pmYYVwPZwncmMCdoudE_Cs5mlU2qK6sow4H_2X8BM | 704 |
expts/hydra-configs/model/gcn.yaml | sha256=6aa_TOb2ox4Xae3L_88aUgCQtTlCsB3nDvSGYqudUP4 | 67 |
expts/hydra-configs/model/gin.yaml | sha256=2QFawBf8hBdTQPtZ-vqUMDuhVN5dOov1YHd3hYjiGgo | 67 |
expts/hydra-configs/model/gine.yaml | sha256=fHD4BZ3r9BYBy5lD2SDCWLqiIbQvCA6r9obMLARS3Sw | 647 |
expts/hydra-configs/model/gpspp.yaml | sha256=ZQYlt4QQ2UAIDYrrSAfI2cwzd40k_zjhHOe3w8qFesY | 1196 |
expts/hydra-configs/model/mpnn.yaml | sha256=jFXWaXNKlcVibVWJqv-RBhDWU7Wa-0cRQd_0BHxUGyw | 677 |
expts/hydra-configs/tasks/admet.yaml | sha256=t7XX_bXxN1TqoBPT-_av7wHiwSiaIkCeWM4AncbAt5g | 247 |
expts/hydra-configs/tasks/l1000_mcf7.yaml | sha256=3B69PhKsTlkw9sgY0nQ3bFlO8MsizcoZ5bielfbCkmw | 257 |
expts/hydra-configs/tasks/l1000_vcap.yaml | sha256=jmfneCwWTSFMzNIoaW5F6lgJ_YP-o4ay9r0GI6Qy2UU | 257 |
expts/hydra-configs/tasks/largemix.yaml | sha256=Y9OI2IaxossB3J7xZl2D_FMVqaOyBqlhwgVlD6Gt3JU | 253 |
expts/hydra-configs/tasks/pcba_1328.yaml | sha256=-zRPmuoEb-OmARwjhM6gnaZ9xLB6gsv7MDMOQ_GKKBM | 255 |
expts/hydra-configs/tasks/pcqm4m.yaml | sha256=Om7smEsCtPoc2lDTKXErN8Z8KrfoAdmEknXG7QldCJk | 249 |
expts/hydra-configs/tasks/pcqm4m_g25.yaml | sha256=m0yYADZeSyF7q2SWe107uPvmLyZDRYMKNqpuuOEKUCg | 257 |
expts/hydra-configs/tasks/pcqm4m_n4.yaml | sha256=3C-7Bmn8BJ0m984LPX3oK0w1zAxSXgKj2RKV41Qcc1E | 255 |
expts/hydra-configs/tasks/toymix.yaml | sha256=Sg6NfP-6XQvobwsA-MQhgnw5tqu2fJQgsTTGNImkR8E | 249 |
expts/hydra-configs/tasks/loss_metrics_datamodule/admet.yaml | sha256=LUxndZlao7SiN60VC0PVtyuG7gCDv_cGr4oPuB4wvMk | 4230 |
expts/hydra-configs/tasks/loss_metrics_datamodule/l1000_mcf7.yaml | sha256=ZgKwhIuP-kXyShZsfRm5VjPDzclbYJGwJ8eSjrxhbY4 | 1641 |
expts/hydra-configs/tasks/loss_metrics_datamodule/l1000_vcap.yaml | sha256=il1qptCFGDD34HBlZiXVhWwQC8O-pG3uZLgCl9NRZCE | 1641 |
expts/hydra-configs/tasks/loss_metrics_datamodule/largemix.yaml | sha256=_LNg36krz3Vsa_G8R8AjOLGsSvZNURw16ocpwNWEuN4 | 6204 |
expts/hydra-configs/tasks/loss_metrics_datamodule/pcba_1328.yaml | sha256=U1Mus7dgpKFvBXYTuIm-ACT7eFZipbQngG8yv9qtbJY | 1512 |
expts/hydra-configs/tasks/loss_metrics_datamodule/pcqm4m.yaml | sha256=YF19NwmIZOJsMO-VP3EBpj1BC57BqVgwtP1-skNUess | 1681 |
expts/hydra-configs/tasks/loss_metrics_datamodule/pcqm4m_g25.yaml | sha256=bhBp4kiRP-GGGY4W27TZNXruJaohm9tqZj5qcnAgbYU | 1618 |
expts/hydra-configs/tasks/loss_metrics_datamodule/pcqm4m_n4.yaml | sha256=6BJR5KsA-xI86KexYbxEZdG1dks42C35nv1d-BRrOAs | 1486 |
expts/hydra-configs/tasks/loss_metrics_datamodule/toymix.yaml | sha256=k_wDGvU-sHzTXGKKsyq4IIzSG-QPGcwrbZi071sliSQ | 3736 |
expts/hydra-configs/tasks/task_heads/admet.yaml | sha256=CyMW4G-NoeSpIORCDTcLsrrI3zm85AyvQZviYeNyKo0 | 1457 |
expts/hydra-configs/tasks/task_heads/l1000_mcf7.yaml | sha256=o215w1JWUzonlSeAF4ZIF7UXzLbdARWvFCGDwCkKXRo | 360 |
expts/hydra-configs/tasks/task_heads/l1000_vcap.yaml | sha256=9jTSV0M4ujTJBs_J90Crafnbs-8GwNt4A9L8I0TVHZ0 | 360 |
expts/hydra-configs/tasks/task_heads/largemix.yaml | sha256=bKJlURyOJSFue5adjJCOXkLUi4Jsffg05XcEXotkQGc | 1598 |
expts/hydra-configs/tasks/task_heads/pcba_1328.yaml | sha256=Qxr-GQJc7YuRoON1I_dL83v5pRggV7edsAJswX2H0dE | 358 |
expts/hydra-configs/tasks/task_heads/pcqm4m.yaml | sha256=Q1XrzVkYUS_XceSKE1qscsiQwVcHU1FMdLOxm2qExDA | 365 |
expts/hydra-configs/tasks/task_heads/pcqm4m_g25.yaml | sha256=Cx38h6QDmNz3il_mcXlsKlupJpbDuPA1ZkKE9TOZ34Y | 357 |
expts/hydra-configs/tasks/task_heads/pcqm4m_n4.yaml | sha256=kGxPMQJBKxjNj-aJWowkl1CCii5_Q6iDTuHei2WOUbs | 354 |
expts/hydra-configs/tasks/task_heads/toymix.yaml | sha256=ncN6iT4r4LkCulhtxCgjuE6MeQ8AaFocLTtFOg6__CY | 958 |
expts/hydra-configs/training/largemix.yaml | sha256=FpRAkDVirxR5217LVwpFq2JCQh0DE-R-CUq6PNyeqKk | 1040 |
expts/hydra-configs/training/pcqm4m.yaml | sha256=nQ43hLVavlawXzPBXuRS3YkQrfvqfxQxQNnaUKtjAVY | 996 |
expts/hydra-configs/training/toymix.yaml | sha256=i9Ajr38xcR3fccviX5OoW97a_7CfH1s58iD8J_oNaGY | 650 |
expts/hydra-configs/training/accelerator/largemix_cpu.yaml | sha256=T6l_jC_X83pQrVaU6FOcH2XZAhJ4COcisVcfwaRg_44 | 376 |
expts/hydra-configs/training/accelerator/largemix_gpu.yaml | sha256=NMeI8BbpLIXSPYoPThbq6AS9fnfREUM6nkTft_B0SHI | 400 |
expts/hydra-configs/training/accelerator/largemix_ipu.yaml | sha256=xCNveY6O2CwqSg7io_HVq3Nu0CgszgD2tLjlcSn1oNA | 597 |
expts/hydra-configs/training/accelerator/pcqm4m_ipu.yaml | sha256=RT0k38Lz0cpyfek9VgkbkJTtG2UXvsbTUq4_olTG2LE | 545 |
expts/hydra-configs/training/accelerator/toymix_cpu.yaml | sha256=8dZzUkgV2PHVvo1JUtnfdbUakVBQRg1MyE7il7xW13A | 392 |
expts/hydra-configs/training/accelerator/toymix_gpu.yaml | sha256=wAy0VbkAW5b8HJl0uo4_Etbby4xH3KHA6EPCV7W-Ysg | 423 |
expts/hydra-configs/training/accelerator/toymix_ipu.yaml | sha256=j65ZYfdp5xXx7iU6uLSBUomlUhKu69hMj0oB9-hRYgE | 544 |
expts/hydra-configs/training/model/largemix_gated_gcn.yaml | sha256=CASUPOhdFDzxkmqKrWSsN9v18c4qIXvcUFBPgCogHHk | 490 |
expts/hydra-configs/training/model/largemix_gcn.yaml | sha256=NZFIAsoIqdJ9rxZyYW5K8AQM-1fxkVk3-h6RzY2drTc | 443 |
expts/hydra-configs/training/model/largemix_gin.yaml | sha256=S6nLtBiGpbUxv9p8KWoD-_h14DpdxDOM_k0eRMmFLyE | 443 |
expts/hydra-configs/training/model/largemix_gine.yaml | sha256=LOkeHZtiqLymU1fkZ_bo0mt3HM7nEYvfOhLnj1e8xY4 | 479 |
expts/hydra-configs/training/model/largemix_mpnn.yaml | sha256=oXxAXQexx9X14ihNnyIJgyHl-0LcUmjuxXr06Ac_ZFA | 481 |
expts/hydra-configs/training/model/pcqm4m_gpspp.yaml | sha256=epeidNlZ8LFw7fhuoHM-0IW5jNZxuNy6eVWOZJkL2eY | 373 |
expts/hydra-configs/training/model/pcqm4m_mpnn.yaml | sha256=kSEfsyL455H10bBSefvIbApUcxJuG0kcsBIato1OV8k | 370 |
expts/hydra-configs/training/model/toymix_gcn.yaml | sha256=4jK24M5uK9UoN3Bv-j64RW2Rr1V2U81KDiYY6F0wXXs | 326 |
expts/hydra-configs/training/model/toymix_gin.yaml | sha256=LCSLU0g3qrOUep2wl-8P21jFBEplKc-XGLhZjVfk-DY | 330 |
expts/neurips2023_configs/config_classifigression_l1000.yaml | sha256=Sv1rIneanQMn_8JbQgsiu9ern0kP5eejojnmW08I3I0 | 10210 |
expts/neurips2023_configs/config_large_gcn.yaml | sha256=RmtN3Stdx3DYpHhjgGH1y_qivcq2O8WcuZtvgqSdZqw | 399 |
expts/neurips2023_configs/config_large_gcn_g25.yaml | sha256=JAe-1YbbscvarBNKArreP7DrU5lvjbz2eHeZxVDLnqY | 466 |
expts/neurips2023_configs/config_large_gcn_gpu.yaml | sha256=iYDlaSjpbcdFkEt6hPRxepFaCHeN9A8U_pFkYcbfoiY | 3222 |
expts/neurips2023_configs/config_large_gcn_n4.yaml | sha256=_ypeITqY4jxV0zUdU7rjbafcvljd_zinKqULqY4nxz0 | 466 |
expts/neurips2023_configs/config_large_gcn_pcba.yaml | sha256=riGQdd_hXfM6AW7ybeHH5MDsAb7TOF0j59epJymjNlY | 496 |
expts/neurips2023_configs/config_large_gin.yaml | sha256=xt7gF8mgsURYGINMgXfa5hvkKyFNvmu4WhIOUnWoIKw | 342 |
expts/neurips2023_configs/config_large_gin_g25.yaml | sha256=2qvBPU1SUcYoqudlFBXOZjMy7hRKQVZZbpRjYnxosiY | 410 |
expts/neurips2023_configs/config_large_gin_n4.yaml | sha256=gA5_LQMmqZJW6GaNPZNnNJEqQyZvUmnePHBopybHHCI | 410 |
expts/neurips2023_configs/config_large_gin_pcba.yaml | sha256=W9GEKOQ2muPTDPkyN5zRsKOOUgvZzpUGyx-Zfy0NZ7o | 440 |
expts/neurips2023_configs/config_large_gine.yaml | sha256=W2GiuBCDbj6JZgmKULkATlJRN22WAHmVcBqdunFId-I | 910 |
expts/neurips2023_configs/config_large_gine_g25.yaml | sha256=EJ_qCbsDaEq5viCdIlslPpfnWtIGpuuBF8Y5FCViu2k | 910 |
expts/neurips2023_configs/config_large_gine_n4.yaml | sha256=XoCN1TmplB1xJtA8zOYvEIql_8zEUR2JXnUBiFWCeZs | 910 |
expts/neurips2023_configs/config_large_gine_pcba.yaml | sha256=NGc5wts-Cqz2WwNHuKCIwUR0cf6RKVMTbuMC6b30Lkg | 940 |
expts/neurips2023_configs/config_large_mpnn.yaml | sha256=sb46ga9AHHZutUMw7fQqnI1Mi5h_2zzUq4J5izfLcaQ | 1797 |
expts/neurips2023_configs/config_luis_jama.yaml | sha256=szgzAb3_mdZ8j8YYU51Lve7znOCOlRy6QqiogeIe0PE | 9861 |
expts/neurips2023_configs/config_small_gated_gcn.yaml | sha256=mNsxgwLc3eeP1D0I0zqNfyYDWEzY9S-dVQT5P8nHOAY | 652 |
expts/neurips2023_configs/config_small_gcn.yaml | sha256=3Umm7_3KQEDGrPZyGX76OJW-UcVl3UUdRsEJhnP2SwE | 293 |
expts/neurips2023_configs/config_small_gcn_gpu.yaml | sha256=GThjSxFYuvY1fAV8CMWQ50Yc06cM5c01oPyJ2ojXpDE | 1996 |
expts/neurips2023_configs/config_small_gin.yaml | sha256=FxPtBKeIvyJwvblrEjvF-v65on7FCOhQOMDvSTtZkm4 | 238 |
expts/neurips2023_configs/config_small_gine.yaml | sha256=tsLbemz-x00uhN_ZX3Gd-9wlfaNm1CS8hkXasf8YRgw | 636 |
expts/neurips2023_configs/config_small_mpnn.yaml | sha256=YlwsogIx14oodPin5_TQm8kCye7qn4mcud1ZRjYPmXA | 825 |
expts/neurips2023_configs/base_config/large.yaml | sha256=Kqy_ZGwGKTeywGlspA1RY02kPkXEHA9sxrnwhLcsU5E | 14562 |
expts/neurips2023_configs/base_config/large_pcba.yaml | sha256=cUu-d0FgX6oz8Ym790aPEB72rEaTLFmm03EI44Bomq0 | 14797 |
expts/neurips2023_configs/base_config/large_pcqm_g25.yaml | sha256=HlMT-vRGtbdKRbrVrtWpLBE0UDsCYs4YpicT0KH5GVg | 14814 |
expts/neurips2023_configs/base_config/large_pcqm_n4.yaml | sha256=lI2NgiNHYNsHpSWDCEebCJbYTinboKfH7yBQEhaAWHc | 14811 |
expts/neurips2023_configs/base_config/small.yaml | sha256=7FbvQ4Jw6_caiyZ9p6aBqKb8Z_akzAzlBy8msRl_HOE | 11272 |
expts/neurips2023_configs/baseline/config_small_gcn_baseline.yaml | sha256=8-3Opki-z2zQ1v7ILZ88w0EJ80NTKy9xC5wbuXAXk3o | 11395 |
expts/neurips2023_configs/baseline/config_small_gin_baseline.yaml | sha256=Vg_fW58mWVS3os9--YefBCmPL8wASwOzTKoNlbU6NjY | 622 |
expts/neurips2023_configs/baseline/config_small_gine_baseline.yaml | sha256=BXbNVQTnh8bXiXO6ohtyD1gGPcfZ550ghIl9myUa7DU | 859 |
expts/neurips2023_configs/debug/config_debug.yaml | sha256=SUStYi8ffQPyP--B1fsr60zwHzfrGT9OTWZMk-28nrs | 8738 |
expts/neurips2023_configs/debug/config_large_gcn_debug.yaml | sha256=-xRC7mKXUtazOY6QHEcl8FhIqejbbNNnNweIn2V0No4 | 14492 |
expts/neurips2023_configs/debug/config_small_gcn_debug.yaml | sha256=9d_824xPubiPEAjjFMFfPIpV7HglPjYZ02kA-STp-Us | 10977 |
expts/neurips2023_configs/single_task_gcn/config_large_gcn_mcf7.yaml | sha256=4vOmSqMcQrdMDw9pTaZcUjN9b27-ymoz8KzlgX0aWnc | 8398 |
expts/neurips2023_configs/single_task_gcn/config_large_gcn_pcba.yaml | sha256=6_6EPfsvVkcXYXpS9UTVWkqY4iGUnfUhkY2U7fdgLio | 8201 |
expts/neurips2023_configs/single_task_gcn/config_large_gcn_vcap.yaml | sha256=h7Uvy4pYYbnLrBh-4j0iscsJwS-zqZatHdTcoSm-q7E | 8396 |
expts/neurips2023_configs/single_task_gin/config_large_gin_g25.yaml | sha256=Kh71VE5s55I0Sn72OgGz2Oq9imEZkbMtTSLyZawvc-s | 8452 |
expts/neurips2023_configs/single_task_gin/config_large_gin_mcf7.yaml | sha256=xfxMNMAbgkGqw5opWAmcBtmReyKhmu7RTGcFA8iqlEc | 8433 |
expts/neurips2023_configs/single_task_gin/config_large_gin_n4.yaml | sha256=Klo4YjgYa07AVLkRD-GVIUCRxHZZqO0P417NX5xOaFM | 8455 |
expts/neurips2023_configs/single_task_gin/config_large_gin_pcba.yaml | sha256=8H5WfjDQZi3C3BpfrAYsZJwxUluE-9OsStPbJ1pvylA | 8201 |
expts/neurips2023_configs/single_task_gin/config_large_gin_pcq.yaml | sha256=1X-bgrXxeBba3bBS0p_mss_kR5QrUV3o6lOgAoXAfzU | 9878 |
expts/neurips2023_configs/single_task_gin/config_large_gin_vcap.yaml | sha256=m2DR3qIJTS0vXATKOMkdHexrEcZzwcdjxjOKzcrNF6k | 8431 |
expts/neurips2023_configs/single_task_gine/config_large_gine_g25.yaml | sha256=yFY4PhEo9N8BtMkL4kRmOZuTkXKD-kQQREvp_cU7U5E | 8693 |
expts/neurips2023_configs/single_task_gine/config_large_gine_mcf7.yaml | sha256=X3SldepJ4EoX5clkatj8p8zPateAmbzTGosunE6eGYc | 8639 |
expts/neurips2023_configs/single_task_gine/config_large_gine_n4.yaml | sha256=AH4jlgNWawsf_X7WNVtIm-h_q2jtTMFIRm7p7rcbQWI | 8696 |
expts/neurips2023_configs/single_task_gine/config_large_gine_pcba.yaml | sha256=rIDHM7E74o1NVaZfa5k_SGEYvcOG1aXJbDjQcna-78I | 8442 |
expts/neurips2023_configs/single_task_gine/config_large_gine_pcq.yaml | sha256=VavhWp1wLqWNzkeAc3AyuVL5OPqa0l20n1g8BcMJOlc | 10119 |
expts/neurips2023_configs/single_task_gine/config_large_gine_vcap.yaml | sha256=DWjPCJcJgc57snnHQ617Lq_AdXR88zNulq004yReA0k | 8637 |
graphium/__init__.py | sha256=16WB2T_A6sSOLgSg2viNCFoIQOMxlGOV_AifYlgPZt8 | 169 |
graphium/_version.py | sha256=29LUFq28BBS5rGvwY2IAQFngBwRtyCppjMRoupmc4gg | 219 |
graphium/cli/__init__.py | sha256=-dEoO_t6Ph2siteR5PGfZc6KcS06vFP16kAcW7xC0xI | 124 |
graphium/cli/__main__.py | sha256=kxl0BpD5B_0s7hEiOKgsdoNU5iBMHwdPH_9U5aKmCII | 72 |
graphium/cli/data.py | sha256=r5tIVCit2cpNxy_vzDwcDak_a0UUROgWtk_-cUor1zM | 1876 |
graphium/cli/finetune_utils.py | sha256=ozPtqxU03eMpbfHq38AMJNrUGxe_PpZ4gE8Z-DmJ2ms | 6249 |
graphium/cli/fingerprints.py | sha256=ArvhHDx_ZKNQeV_sNhgvphBTsONIMMmK8-i7kN6NIgw | 91 |
graphium/cli/main.py | sha256=vBj3nalvt4RX1WLIzTMyPNbDH4IaREao8IK-hJfKurU | 94 |
graphium/cli/parameters.py | sha256=g5Ke5CF7ovnLZPf5CHMS41t26HGivQPfD13aOgCkH-k | 1429 |
graphium/cli/train_finetune_test.py | sha256=nL2gWSwRi4NnnpyIeXdleKPDYEvoX5K-EI2AhsdIK3A | 11712 |
graphium/config/README.md | sha256=mmWUhiX5u5xIR7JtNVZZpiFZ1j18IIfroI4XGxn1rzA | 349 |
graphium/config/__init__.py | sha256=n7jcHft2C23I9UEzPhZMh561B0pPu9HueGsIFW6HDeg | 292 |
graphium/config/_load.py | sha256=7UKkvybbWY4pCi0h-m9JajYEhH-tjrgk1UcMcYZxihM | 917 |
graphium/config/_loader.py | sha256=s26UpMv93eUZBuusOjpzsuXW6l3TJgrfREYUBt4Ln98 | 24264 |
graphium/config/config_convert.py | sha256=gNfBBieYBfOrxWgVIlgXaZLiBcGXh1t2KwvQPMoAU-Q | 1536 |
graphium/config/dummy_finetuning_from_gnn.yaml | sha256=HelSddsV7-WJq4lbIPsHjfod4zDzP43gn0bMuGRvMRY | 3184 |
graphium/config/dummy_finetuning_from_task_head.yaml | sha256=sdoi8vZSr5xXElrj_mrtAY0W4DLRBISnnbv1GhZlTh8 | 3377 |
graphium/config/fake_and_missing_multilevel_multitask_pyg.yaml | sha256=mQGABxZKHMH9mCkkPBrUMTY1VWniZylvHbHKaPJPTsc | 5192 |
graphium/config/fake_multilevel_multitask_pyg.yaml | sha256=SLQpSAvl9ttkbRJwSqCpsPh29A00I3L3VzYPtnZAP5I | 5186 |
graphium/config/zinc_default_multitask_pyg.yaml | sha256=MKa5JwvuQ79qaor4SzMAadD0w_hOIsPTgOeYso8EhLI | 5112 |
graphium/data/README.md | sha256=agvEjJnO7qSFwuAf042ro7CsOYMy1SUSw-T3BMuA36A | 589 |
graphium/data/__init__.py | sha256=jd2iKwJbClWnqhf5nKEN4aUf4RfChSGjkZIA-3mgwfg | 408 |
graphium/data/collate.py | sha256=dRWD_Gl-jVdpkzz9-C77dS1N4v6kD01iDFOQ42DS4R4 | 14295 |
graphium/data/datamodule.py | sha256=aCrWx_cr_AS6uwhryWuygpCgB9fqHzHIZoTJjhSgm6s | 116340 |
graphium/data/dataset.py | sha256=vnrPHWST6skFtsJUPIDusoFxs-ff53SU7kGpmaa_UNA | 30395 |
graphium/data/multilevel_utils.py | sha256=LPbyAWzgB4d9HfGWUm4T8qwjT1MQD9vJ8nH0UaXPuFI | 2522 |
graphium/data/normalization.py | sha256=Q6LvbtjtsH2Egu10Tis_cd1lLVbn8UGKAh-_cbH53r4 | 5291 |
graphium/data/sampler.py | sha256=0HyGxhSvvBBaBqgnT5uEsqtA7jSwGOFjfUf19cqmJvw | 3381 |
graphium/data/sdf2csv.py | sha256=pSm9jn4c6POetG8XdKWOSzSxF_UodAEldPxUOHsb3-I | 3554 |
graphium/data/smiles_transform.py | sha256=pAEjlwwPbUU4N7li2cC3uJkOis8kJZ_r0eH5QTuqmIg | 4228 |
graphium/data/utils.py | sha256=QLs3acJ0QUkRxaPWgWs8DAhSJQutrUdzhDvkCMIIPXY | 6025 |
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=XwRay_rtYthjXpiDyztUDPNzAmccvSUzBPV7l9-hXec | 2372 |
graphium/features/electrostatic.py | sha256=Is_sN_EJFSHA-dWaEWuBW_EuLCzAgTf-bDhDutjw9KU | 1954 |
graphium/features/featurizer.py | sha256=uAKGfeWUHnJYp-OeKB9OcUGV6oZy7jogivZDBEZVbw0 | 47672 |
graphium/features/graphormer.py | sha256=-eD3mzDvdnlG1mdiWPVEKRUfjgVG9h9JqRV2e97y-D0 | 1934 |
graphium/features/nmp.py | sha256=HYmZcNZP3TIHMAhunqAFt9-jngOsoIu66tER-bO_LqE | 3782 |
graphium/features/periodic_table.csv | sha256=PgEdqWoDTm59CUqU6nqzX6YwmtRySFUxCjkxfszKAuU | 16621 |
graphium/features/positional_encoding.py | sha256=zMxN4WubBhtbcRlOvo-lJo0IzbCkdJUM6feSXLvfZkM | 7016 |
graphium/features/properties.py | sha256=Eo3NaiIJTYA5uFLDmX1B8oRobVoVJd7GY7CTaodOmog | 4793 |
graphium/features/rw.py | sha256=lpwDi_DLBjAeVOQx-wYsoG3lX-EAVmCsAMIwkFd2PR0 | 6440 |
graphium/features/spectral.py | sha256=89N48gb53N1JTc7uAmRfdaTdq3_kxa6nOjrSta0wPMU | 8143 |
graphium/features/test_new_pes.ipynb | sha256=VMkD6juAI4iD8oVzSUqwLoo5HWy4qcapjilW8E-3uLg | 51424 |
graphium/features/transfer_pos_level.py | sha256=s2-V8b6SOohaaTrs9swaPRr8BnJfTPw_AM9oWmIjUJI | 11790 |
graphium/finetuning/__init__.py | sha256=b6E6krzY14FasrEcVdcFGx5Gy_YNmw1pNl7mOiZxjYA | 188 |
graphium/finetuning/finetuning.py | sha256=WCUm_HYyZkQwj9cwqZmyWehlL_r7de49FsiHqIEdmZs | 4217 |
graphium/finetuning/finetuning_architecture.py | sha256=C16vn15prfWPp5U_XUCPMEZAchFrzHfDQp6SnqpxkLM | 15107 |
graphium/finetuning/fingerprinting.py | sha256=j-MeH4YqVCKpvJ9c1mGNBbIIxjnEuh__gO7dKcPvHOU | 7675 |
graphium/finetuning/utils.py | sha256=5pwFIgfzyBnZyw5oUaZXkD7284eg41uLB6weMZxuScE | 8672 |
graphium/hyper_param_search/__init__.py | sha256=an2Ecjx--Uf5y1b6OlKsauGSv6lsgEHzLKu9W6JWC5s | 113 |
graphium/hyper_param_search/results.py | sha256=e1Mj96AVqvElfBf-Sf6saz2ZDsf_Iz0lOmry6ToIJxk | 1149 |
graphium/ipu/README.md | sha256=Y21HOpZohh0I5gxai0ty0A4tJYTql0oPy18V5M_0q4Y | 470 |
graphium/ipu/__init__.py | sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU | 0 |
graphium/ipu/ipu_dataloader.py | sha256=VuuT0bfm8gqamkHVH-xMrSwHJNAmmZHseAud41TVpMc | 16968 |
graphium/ipu/ipu_losses.py | sha256=wLOaYGGt-hd9C89PNLbIjDMPXpgNB_OZ7CBDLFc2MA4 | 7277 |
graphium/ipu/ipu_metrics.py | sha256=VRzLnEJVuu0GcSzD9bSrdok2qpoFpkI69hWk8sN4yAE | 37094 |
graphium/ipu/ipu_simple_lightning.py | sha256=D5PCUnOh82pcFv7jY8LY1LF1ho5anI76iSyZDGCKa7I | 5756 |
graphium/ipu/ipu_utils.py | sha256=bH7M32avZH5Q11hpByLACLY-kK5WEfjnkU6YFekchMM | 6815 |
graphium/ipu/ipu_wrapper.py | sha256=zJ_b0MdnqVYPOVDkZBZsjsRCMT9l2N9s3BXYKxeSE3Q | 8990 |
graphium/ipu/to_dense_batch.py | sha256=KqyHuVt6I14QzmAMqZ0wpxZh2Gn6IQk0x1QCg9PSBUw | 7497 |
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=BcBG2AcxsjaFlYcLiLnuiocIsMUDsQaz4hLa_y-dYu8 | 13310 |
graphium/nn/base_layers.py | sha256=UOZIzuoExZK_EY9vevLOOnfQaayMbJf_h-uozKrlk3c | 27658 |
graphium/nn/ensemble_layers.py | sha256=O2BkLCfnUmg3UJ0zUBn_W3rR8bLg3xViPJusgrgfSlE | 16923 |
graphium/nn/residual_connections.py | sha256=og9eqUcKGscOXWKrqk_2ZQAbZUaGF82tsoKbK9fICIE | 19704 |
graphium/nn/utils.py | sha256=0jOpMINfL6t5I0juZvkX-8TiIXg7TyAl41gR3nPWJhI | 2954 |
graphium/nn/architectures/README.md | sha256=MizWCNW7k8u4KdpEP_JACj_GDWoPg_enWPf8VAuFDJ8 | 467 |
graphium/nn/architectures/__init__.py | sha256=LZ8hO9ua3A8oiHMirWiDlEM__T0Mt4WV1u9ubqQBmJ4 | 302 |
graphium/nn/architectures/encoder_manager.py | sha256=YlAn2G359NhXnYC_bBTkjGjscvtdV9FoC3uhdkBLb58 | 13064 |
graphium/nn/architectures/global_architectures.py | sha256=vlNBty5CNoLTwU9iyRXwWShwew7rMLKGM7VccyLVtEQ | 93797 |
graphium/nn/architectures/pyg_architectures.py | sha256=vRxg4z7hbGBXEetkM4db16wn07QFstpRGqhaKbAA4W4 | 4633 |
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=I3zwG1t0eCglWiAfzs-zP8CgVqK-7sOlpYPsluJXB4M | 9981 |
graphium/nn/encoders/mlp_encoder.py | sha256=DcVADXQqtJNd6uIs--9FES5hUq9id861HxjleLhZOo8 | 11266 |
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=5shf1PpeZPyCraSJdKhper-xTDcxWZTpA2S0b4f6aN4 | 11586 |
graphium/nn/pyg_layers/gated_gcn_pyg.py | sha256=4sL6LtjTNerTS86Yia2x1hETV-vlU7mptaKlnBEZBok | 8776 |
graphium/nn/pyg_layers/gcn_pyg.py | sha256=P6wxRexoyRujQsQ855tlEsASCbrqLBLy40wdGOLvfys | 3751 |
graphium/nn/pyg_layers/gin_pyg.py | sha256=pX4utyo0j_EQIThkPWdTGC9PJl98tIGP5XLQmF8Edw4 | 9495 |
graphium/nn/pyg_layers/gps_pyg.py | sha256=q4r_W4PiNca8RQVPBdbd4vkiwg8I6zxH6Sq_mZ5dDM8 | 20192 |
graphium/nn/pyg_layers/mpnn_pyg.py | sha256=7QjTMr-UJNVQ1uRtiLK-IvWrKT5kIPUDcXrk3DzChPg | 14009 |
graphium/nn/pyg_layers/pna_pyg.py | sha256=9j2aED_dYx8apQZtDqDBqBuba1Ht3ciNNq9VdqHSXNM | 11171 |
graphium/nn/pyg_layers/pooling_pyg.py | sha256=48lps0fdluXUPJ2WpUdgZMD91Jjm-0aeglT0VoAhWTA | 13344 |
graphium/nn/pyg_layers/utils.py | sha256=Lj-XymDo-Ab6Y0fAuDRZ_god1mXHc8_5QZh0EIpMvSU | 9628 |
graphium/trainer/README.md | sha256=V8893dzjVPkZsU0dH4E_WbHJt_WTlomf8sWd1y4C8xw | 497 |
graphium/trainer/__init__.py | sha256=AmTz-4E5RmQSAJQ4UMjjR0fQHtPjKLOS3QK6znNOU9s | 86 |
graphium/trainer/losses.py | sha256=7Vs1qBcT7SgwGZ_FvFDxzAJr4ohatbbKuQN9xSMZOy0 | 5365 |
graphium/trainer/metrics.py | sha256=dq-UOopbYLunsDxYpMKimIABQm7EOG0frJgHGmE8XLE | 15872 |
graphium/trainer/predictor.py | sha256=5ItOx39MjjG5Lq7MNopEa_0coyVVoYxaZLYW-c5ePhs | 32335 |
graphium/trainer/predictor_options.py | sha256=J_Bg321KAsXdDZtzseKUVIDGG4Sskx0D_aROozhRtiI | 10875 |
graphium/trainer/predictor_summaries.py | sha256=cZ1SBfBahu83ZRGWlEYHKAy8-kZEtUqYpTIDs6jJ6tk | 20409 |
graphium/utils/README.md | sha256=vaL03k1Vj13ieSW6d8TYeRUxerfkurPX7qcBRpOwQ5U | 325 |
graphium/utils/__init__.py | sha256=JzA7-RYqGZ76hYYl5oPUG1QMA99q8jjyba2LVjHrSgE | 38 |
graphium/utils/arg_checker.py | sha256=15tzq63i0gwAX_o6e5h3gsTz-nhWQ_24wyaL6h4pBds | 8350 |
graphium/utils/command_line_utils.py | sha256=8aYMFbUCWkQyWsD1qFw_l2dhYrI8skGBhDXtK-aRKHY | 3390 |
graphium/utils/custom_lr.py | sha256=SV0IN06yT7-NpK43bB7rzVF-2_KrpWJZGzkulglzewo | 2974 |
graphium/utils/decorators.py | sha256=-_jT723rrEzabf5rl0BY2Mxz4HdsAowldvaT0MvA5ag | 1004 |
graphium/utils/fs.py | sha256=hl8CXp_vV4mFu0N61T0TVWP22zO7ejDkkRSMqAx4XDo | 7094 |
graphium/utils/hashing.py | sha256=Te-a0Re2kb8jbJSHqFvdguPfIkTjW7rS27BYMuXEJHg | 1067 |
graphium/utils/moving_average_tracker.py | sha256=OL5itE3Iz42PsB3nEoH4DwOx-btNCC3Y5vtl1s8BLjA | 1102 |
graphium/utils/mup.py | sha256=yTb7XfHhCmPol3d6f3XbNH94fj4_Y7FzH79BslDCOis | 3248 |
graphium/utils/packing.py | sha256=Mm27UkuFOmp2fZEgJug6ILDv3fjomrK6OmwcSGzd4eQ | 14090 |
graphium/utils/read_file.py | sha256=jMjp6_PK6gQh6fAAYvQh9DNCIGuRXnhdgzNnBnApynU | 5798 |
graphium/utils/safe_run.py | sha256=pPW7xkRjp16D_HUIMgBj9tPx6XxggIRsQOseJszWaT8 | 2828 |
graphium/utils/spaces.py | sha256=kEEn06scLZGiV88jrST3PsAv_CfhT0JUKFlAme80gQI | 5602 |
graphium/utils/tensor.py | sha256=ANrqgTw-z79VHJfMsb-1yl88-BAUPS-vi9e1OQrzjCM | 13446 |
graphium-2.4.5.dist-info/LICENSE | sha256=gjYc1NdHzYKSAMhc9h6dJGZVMwRuLV52y4QBR6rZ7UM | 11976 |
graphium-2.4.5.dist-info/METADATA | sha256=MCuL4Q-bRIomigSfi2j7a7hsJ9Vz34GqhkeZpApMFp8 | 9455 |
graphium-2.4.5.dist-info/WHEEL | sha256=oiQVh_5PnQM0E3gPdiz09WCNmwiHDMaGer_elqB3coM | 92 |
graphium-2.4.5.dist-info/entry_points.txt | sha256=UbwCTN8ASqhUQdcFMt6hM_eF9uAus64bQGlLn2Avzcg | 105 |
graphium-2.4.5.dist-info/top_level.txt | sha256=QFMNHHBdGFXMFxV0zjGMQlyHmWITh_xgYoGfsehqTLM | 15 |
graphium-2.4.5.dist-info/RECORD | — | — |
top_level.txt
expts
graphium
entry_points.txt
graphium = graphium.cli.main:app
graphium-train = graphium.cli.train_finetune_test:cli