graphium

View on PyPIReverse 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

Metadata-Version: 2.1
Name: graphium
Version: 2.4.5
Summary: Graphium: Scaling molecular GNNs to infinity.
Author-Email: Dominique Beaini <dominique[at]valencediscovery.com>
Project-Url: Website, https://graphium.datamol.io/
Project-Url: Source Code, https://github.com/datamol-io/graphium
Project-Url: Bug Tracker, https://github.com/datamol-io/graphium/issues
Project-Url: Documentation, https://graphium-docs.datamol.io/
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Developers
Classifier: Intended Audience :: Healthcare Industry
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Artificial Intelligence
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Information Analysis
Classifier: Topic :: Scientific/Engineering :: Medical Science Apps.
Classifier: Natural Language :: English
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Requires-Python: >=3.8
Requires-Dist: typer
Requires-Dist: loguru
Requires-Dist: omegaconf (>=2.0.0)
Requires-Dist: tqdm
Requires-Dist: platformdirs
Requires-Dist: numpy
Requires-Dist: scipy (>=1.4)
Requires-Dist: pandas (>=1.0)
Requires-Dist: scikit-learn
Requires-Dist: fastparquet
Requires-Dist: matplotlib (>=3.0.1)
Requires-Dist: seaborn
Requires-Dist: fsspec (>=2021.6)
Requires-Dist: s3fs (>=2021.6)
Requires-Dist: gcsfs (>=2021.6)
Requires-Dist: lightning (>=2.0)
Requires-Dist: torchmetrics (<0.11,>=0.7.0)
Requires-Dist: ogb
Requires-Dist: torch-geometric (>=2.0)
Requires-Dist: wandb
Requires-Dist: mup
Requires-Dist: torch-sparse (>=0.6)
Requires-Dist: torch-cluster (>=1.5)
Requires-Dist: torch-scatter (>=2.0)
Requires-Dist: datamol (>=0.10)
Description-Content-Type: text/markdown
License-File: LICENSE
[Description omitted; length: 7370 characters]

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