├── .clang-format ├── .clang_format.hook ├── .github ├── ISSUE_TEMPLATE │ ├── 1_bug-report.yml │ ├── 2_feature-request.yml │ ├── 3_build-installation-issue.yml │ ├── 4_documentation-issue.yml │ ├── 5_ask-a-question.yml │ └── 6_others.yml ├── PULL_REQUEST_TEMPLATE.md └── workflows │ └── github-actions-demo.yml ├── .gitignore ├── .gitmodules ├── .pre-commit-config.yaml ├── .readthedocs.yaml ├── CITATION.cff ├── LICENSE ├── README.md ├── competition └── README.md ├── deploy ├── __init__.py └── python_infer │ ├── __init__.py │ ├── base.py │ └── pinn_predictor.py ├── docker ├── Dockerfile └── run.sh ├── docs ├── en │ └── examples │ │ └── ml2ddb.md ├── images │ ├── fractional_poisson_2d │ │ └── fractional_poisson_2d_result.png │ ├── icons │ │ ├── favcion.png │ │ └── paddle.png │ ├── overview │ │ ├── constraint.jpg │ │ ├── cooperation.png │ │ ├── equation.jpg │ │ ├── geometry.jpg │ │ ├── reproduction_process.png │ │ ├── wandb_step.JPG │ │ └── workflow.jpg │ └── quickstart │ │ ├── u_pred_case1.png │ │ └── u_pred_case2.png ├── index.md ├── javascripts │ ├── bd_statistics.js │ ├── contributors.js │ └── mathjax.js ├── requirements.txt ├── stylesheets │ └── extra.css └── zh │ ├── academic.md │ ├── api │ ├── arch.md │ ├── autodiff.md │ ├── constraint.md │ ├── data │ │ ├── dataset.md │ │ └── process │ │ │ ├── batch_transform.md │ │ │ └── transform.md │ ├── depoly │ │ └── python_infer.md │ ├── equation.md │ ├── experimental.md │ ├── geometry.md │ ├── loss │ │ ├── loss.md │ │ └── mtl.md │ ├── lr_scheduler.md │ ├── metric.md │ ├── optimizer.md │ ├── probability.md │ ├── solver.md │ ├── utils │ │ ├── checker.md │ │ ├── ema.md │ │ ├── expression.md │ │ ├── initializer.md │ │ ├── logger.md │ │ ├── misc.md │ │ ├── reader.md │ │ ├── save_load.md │ │ ├── symbolic.md │ │ └── writer.md │ ├── validate.md │ └── visualize.md │ ├── cooperation.md │ ├── development.md │ ├── examples │ ├── CNN_UTS.md │ ├── MLP_LI.md │ ├── RegAE.md │ ├── UTAE.md │ ├── adv_cvit.md │ ├── allen_cahn.md │ ├── amgnet.md │ ├── aneurysm.md │ ├── biharmonic2d.md │ ├── bracket.md │ ├── brusselator3d.md │ ├── bubble.md │ ├── catheter.md │ ├── cfdgcn.md │ ├── cgcnn.md │ ├── chip_heat.md │ ├── climateformer.md │ ├── control_arm.md │ ├── cylinder2d_unsteady.md │ ├── cylinder2d_unsteady_transformer_physx.md │ ├── darcy2d.md │ ├── deepcfd.md │ ├── deephpms.md │ ├── deeponet.md │ ├── dgmr.md │ ├── drivaernet.md │ ├── drivaernetplusplus.md │ ├── earthformer.md │ ├── epnn.md │ ├── euler_beam.md │ ├── extformer_moe.md │ ├── fengwu.md │ ├── fourcastnet.md │ ├── fundiff.md │ ├── fuxi.md │ ├── gencast.md │ ├── graphcast.md │ ├── heart.md │ ├── heat_exchanger.md │ ├── heat_pinn.md │ ├── hpinns.md │ ├── ifm.md │ ├── iops.md │ ├── kmcast.md │ ├── labelfree_DNN_surrogate.md │ ├── laplace2d.md │ ├── latent_no.md │ ├── ldc2d_steady.md │ ├── ldc2d_unsteady.md │ ├── lorenz.md │ ├── meteoformer.md │ ├── moflow.md │ ├── neuraloperator.md │ ├── nlsmb.md │ ├── nowcastnet.md │ ├── ns_cvit.md │ ├── nsfnet.md │ ├── nsfnet4.md │ ├── ntopo.md │ ├── pangu_weather.md │ ├── perovskite_solar_cells_nn.md │ ├── phycrnet.md │ ├── phygeonet.md │ ├── phylstm.md │ ├── pirbn.md │ ├── preformer.md │ ├── rossler.md │ ├── shock_wave.md │ ├── smc_reac.md │ ├── spinn.md │ ├── stafnet.md │ ├── synthemol.md │ ├── tadf.md │ ├── tempoGAN.md │ ├── tgcn.md │ ├── topopt.md │ ├── transformer4sr.md │ ├── transolver.md │ ├── unetformer.md │ ├── velocity_gan.md │ ├── viv.md │ ├── volterra_ide.md │ ├── wgan_gp.md │ ├── xpinns.md │ └── xrdmatch.md │ ├── install_setup.md │ ├── multi_device.md │ ├── overview.md │ ├── quickstart.md │ ├── reproduction.md │ ├── technical_doc.md │ ├── tutorials.md │ └── user_guide.md ├── examples ├── CNN_UTS │ ├── conf │ │ └── resnet.yaml │ ├── data_utils.py │ ├── main.py │ ├── model_utils.py │ └── requirements.txt ├── LatentNO │ ├── LatentNO-steady.py │ ├── LatentNO-time.py │ ├── config │ │ ├── LatentNO-Darcy.yaml │ │ ├── LatentNO-Elasticity.yaml │ │ ├── LatentNO-NS2d.yaml │ │ └── LatentNO-Pipe.yaml │ └── utils.py ├── ML2DDB │ └── readme.md ├── MLP_LI │ └── MLP_LI.py ├── NLS-MB │ ├── NLS-MB_optical_rogue_wave.py │ ├── NLS-MB_optical_soliton.py │ └── conf │ │ ├── NLS-MB_rogue_wave.yaml │ │ └── NLS-MB_soliton.yaml ├── RegAE │ ├── RegAE.py │ ├── conf │ │ └── RegAE.yaml │ └── dataloader.py ├── UTAE │ ├── src │ │ ├── backbones │ │ │ ├── convlstm.py │ │ │ ├── ltae.py │ │ │ ├── positional_encoding.py │ │ │ └── utae.py │ │ ├── dataset.py │ │ ├── learning │ │ │ ├── metrics.py │ │ │ ├── miou.py │ │ │ └── weight_init.py │ │ ├── model_utils.py │ │ ├── panoptic │ │ │ ├── FocalLoss.py │ │ │ ├── geom_utils.py │ │ │ ├── metrics.py │ │ │ ├── paps.py │ │ │ └── paps_loss.py │ │ └── utils.py │ ├── test_panoptic.py │ ├── test_semantic.py │ ├── train_panoptic.py │ └── train_semantic.py ├── adr │ └── README.md ├── adv │ ├── adv_cvit.py │ └── conf │ │ └── adv_cvit.yaml ├── allen_cahn │ ├── allen_cahn_causal.py │ ├── allen_cahn_defalut_ntk.py │ ├── allen_cahn_default.py │ ├── allen_cahn_piratenet.py │ ├── allen_cahn_plain.py │ ├── allen_cahn_sota.py │ └── conf │ │ ├── allen_cahn.yaml │ │ ├── allen_cahn_causal.yaml │ │ ├── allen_cahn_causal_fourier_rwf.yaml │ │ ├── allen_cahn_defalut_ntk.yaml │ │ ├── allen_cahn_default.yaml │ │ ├── allen_cahn_piratenet.yaml │ │ └── allen_cahn_sota.yaml ├── amgnet │ ├── amgnet_airfoil.py │ ├── amgnet_cylinder.py │ ├── conf │ │ ├── amgnet_airfoil.yaml │ │ └── amgnet_cylinder.yaml │ ├── requirements.txt │ └── utils.py ├── aneurysm │ ├── aneurysm.py │ ├── aneurysm_flow.py │ └── conf │ │ ├── aneurysm.yaml │ │ └── aneurysm_flow.yaml ├── biharmonic2d │ ├── biharmonic2d.py │ └── conf │ │ └── biharmonic2d.yaml ├── bracket │ ├── bracket.py │ └── conf │ │ └── bracket.yaml ├── brusselator3d │ ├── brusselator3d.py │ └── conf │ │ └── brusselator3d.yaml ├── bubble │ ├── bubble.py │ └── conf │ │ └── bubble.yaml ├── catheter │ ├── catheter.py │ └── conf │ │ └── catheter.yaml ├── cfdgcn │ ├── cfdgcn.py │ ├── cleanup.sh │ ├── coarse.cfg │ ├── conf │ │ └── cfdgcn.yaml │ ├── su2paddle │ │ ├── __init__.py │ │ ├── common.py │ │ ├── su2_function.py │ │ ├── su2_function_mpi.py │ │ └── su2_numpy.py │ └── utils.py ├── cgcnn │ ├── CGCNN.py │ └── conf │ │ └── CGCNN.yaml ├── chip_heat │ ├── chip_heat.py │ └── conf │ │ └── chip_heat.yaml ├── climateformer │ ├── conf │ │ └── climateformer.yaml │ ├── main.py │ └── utils.py ├── control_arm │ ├── conf │ │ ├── forward_analysis.yaml │ │ └── inverse_parameter.yaml │ ├── forward_analysis.py │ └── inverse_parameter.py ├── cylinder │ └── 2d_unsteady │ │ ├── conf │ │ └── cylinder2d_unsteady_Re100.yaml │ │ ├── cylinder2d_unsteady_Re100.py │ │ ├── download_dataset.py │ │ └── transformer_physx │ │ ├── conf │ │ ├── enn.yaml │ │ └── transformer.yaml │ │ ├── train_enn.py │ │ └── train_transformer.py ├── darcy │ ├── conf │ │ └── darcy2d.yaml │ └── darcy2d.py ├── deepcfd │ ├── conf │ │ └── deepcfd.yaml │ └── deepcfd.py ├── deephpms │ ├── burgers.py │ ├── conf │ │ ├── burgers.yaml │ │ ├── korteweg_de_vries.yaml │ │ ├── kuramoto_sivashinsky.yaml │ │ ├── navier_stokes.yaml │ │ └── schrodinger.yaml │ ├── korteweg_de_vries.py │ ├── kuramoto_sivashinsky.py │ ├── navier_stokes.py │ ├── plotting.py │ └── schrodinger.py ├── dgmr │ ├── conf │ │ └── dgmr.yaml │ └── dgmr.py ├── drivaernet │ ├── conf │ │ └── drivaernet.yaml │ └── drivaernet.py ├── drivaernetplusplus │ ├── conf │ │ └── drivaernetplusplus.yaml │ └── drivaernetplusplus.py ├── earthformer │ ├── conf │ │ ├── earthformer_enso_pretrain.yaml │ │ └── earthformer_sevir_pretrain.yaml │ ├── earthformer_enso_train.py │ ├── earthformer_sevir_train.py │ ├── enso_metric.py │ ├── predictor.py │ ├── sevir_cmap.py │ ├── sevir_metric.py │ └── sevir_vis_seq.py ├── epnn │ ├── conf │ │ └── epnn.yaml │ ├── epnn.py │ └── functions.py ├── euler_beam │ ├── conf │ │ └── euler_beam.yaml │ └── euler_beam.py ├── extformer_moe │ ├── conf │ │ └── extformer_moe_enso_pretrain.yaml │ ├── enso_metric.py │ ├── extformer_moe_enso_train.py │ └── requirements.txt ├── fengwu │ ├── conf │ │ └── fengwu.yaml │ ├── convert_data.py │ ├── data_mean.npy │ ├── data_std.npy │ └── predict.py ├── fourcastnet │ ├── conf │ │ ├── fourcastnet_finetune.yaml │ │ ├── fourcastnet_precip.yaml │ │ └── fourcastnet_pretrain.yaml │ ├── sample_data.py │ ├── train_finetune.py │ ├── train_precip.py │ ├── train_pretrain.py │ └── utils.py ├── fpde │ ├── conf │ │ └── fractional_poisson_2d.yaml │ └── fractional_poisson_2d.py ├── fsi │ ├── VIV_Training_Neta100.mat │ ├── conf │ │ └── viv.yaml │ └── viv.py ├── fundiff │ ├── conf │ │ ├── diffusion.yaml │ │ └── fae.yaml │ ├── main.py │ └── model.py ├── fuxi │ ├── conf │ │ ├── fuxi.yaml │ │ ├── fuxi_long.yaml │ │ ├── fuxi_medium.yaml │ │ └── fuxi_short.yaml │ ├── predict.py │ ├── requirements.txt │ ├── util.py │ └── visualize.py ├── gpinn │ ├── conf │ │ └── poisson_1d.yaml │ └── poisson_1d.py ├── graphcast │ ├── conf │ │ └── graphcast_small.yaml │ ├── graphcast.py │ └── plot.py ├── heart │ ├── conf │ │ ├── forward.yaml │ │ └── inverse.yaml │ ├── equation.py │ ├── forward.py │ └── inverse.py ├── heat_exchanger │ ├── conf │ │ └── heat_exchanger.yaml │ └── heat_exchanger.py ├── heat_pinn │ ├── conf │ │ └── heat_pinn.yaml │ ├── fdm.py │ └── heat_pinn.py ├── hpinns │ ├── conf │ │ └── hpinns.yaml │ ├── functions.py │ ├── holography.py │ └── plotting.py ├── ide │ ├── conf │ │ └── volterra_ide.yaml │ └── volterra_ide.py ├── ifm │ ├── conf │ │ └── ifm.yaml │ ├── ednn_utils.py │ ├── ifm.py │ └── requirements.txt ├── iops │ ├── iops.py │ └── trainData.xlsx ├── kmcast │ ├── conf │ │ └── kmcast.yaml │ ├── core │ │ └── metrics.py │ ├── data │ │ ├── LRHR_dataset.py │ │ └── __init__.py │ ├── kmcast.py │ └── model │ │ ├── __init__.py │ │ ├── base_model.py │ │ ├── model.py │ │ ├── networks.py │ │ └── sr3_modules │ │ ├── diffusion.py │ │ └── unet.py ├── laplace │ ├── conf │ │ └── laplace2d.yaml │ └── laplace2d.py ├── ldc │ ├── conf │ │ ├── ldc2d_steady_Re10.yaml │ │ ├── ldc2d_unsteady_Re10.yaml │ │ ├── ldc_2d_Re1000_plain.yaml │ │ ├── ldc_2d_Re3200_piratenet.yaml │ │ └── ldc_2d_Re3200_sota.yaml │ ├── ldc2d_steady_Re10.py │ ├── ldc2d_unsteady_Re10.py │ ├── ldc_2d_Re1000_plain.py │ ├── ldc_2d_Re3200_piratenet.py │ └── ldc_2d_Re3200_sota.py ├── lorenz │ ├── conf │ │ ├── enn.yaml │ │ └── transformer.yaml │ ├── train_enn.py │ └── train_transformer.py ├── meteoformer │ ├── conf │ │ └── meteoformer.yaml │ ├── main.py │ └── utils.py ├── moflow │ ├── conf │ │ ├── moflow_optimize.yaml │ │ ├── moflow_test.yaml │ │ └── moflow_train.yaml │ ├── moflow_train.py │ ├── moflow_transform.py │ ├── moflow_utils.py │ ├── optimize_moflow.py │ ├── requirements.txt │ └── test_generate.py ├── neuraloperator │ ├── conf │ │ ├── sfno_swe_pretrain.yaml │ │ ├── tfno_darcyflow_pretrain.yaml │ │ └── uno_darcyflow_pretrain.yaml │ ├── metric.py │ ├── predictor.py │ ├── train_sfno.py │ ├── train_tfno.py │ └── train_uno.py ├── nowcastnet │ ├── conf │ │ └── nowcastnet.yaml │ └── nowcastnet.py ├── ns │ ├── conf │ │ ├── ns_cvit_16x16.yaml │ │ ├── ns_cvit_32x32.yaml │ │ ├── ns_cvit_4x4.yaml │ │ ├── ns_cvit_8x8.yaml │ │ ├── ns_cvit_base_8x8.yaml │ │ └── ns_cvit_small_8x8.yaml │ └── ns_cvit.py ├── nsfnet │ ├── VP_NSFNet1.py │ ├── VP_NSFNet2.py │ ├── VP_NSFNet3.py │ ├── VP_NSFNet4.py │ └── conf │ │ ├── VP_NSFNet1.yaml │ │ ├── VP_NSFNet2.yaml │ │ ├── VP_NSFNet3.yaml │ │ └── VP_NSFNet4.yaml ├── ntopo │ ├── conf │ │ ├── ntopo.yaml │ │ └── ntopo_2d.yaml │ ├── equation.py │ ├── functions.py │ ├── model.py │ ├── ntopo.py │ └── problems.py ├── operator_learning │ ├── conf │ │ └── deeponet.yaml │ └── deeponet.py ├── pangu_weather │ ├── conf │ │ └── pangu_weather.yaml │ ├── convert_data.py │ └── predict.py ├── perovskite_solar_cells │ ├── conf │ │ └── psc_nn.yaml │ ├── psc_nn.py │ └── requirements.txt ├── phycrnet │ ├── conf │ │ ├── burgers_equations.yaml │ │ ├── fitzhugh_nagumo_RD_equation.yaml │ │ └── lambda_omega_RD_equation.yaml │ ├── functions.py │ └── main.py ├── phygeonet │ ├── conf │ │ ├── heat_equation.yaml │ │ └── heat_equation_with_bc.yaml │ ├── heat_equation.py │ ├── heat_equation_with_bc.py │ └── utils.py ├── phylstm │ ├── conf │ │ ├── phylstm2.yaml │ │ └── phylstm3.yaml │ ├── functions.py │ ├── phylstm2.py │ └── phylstm3.py ├── pipe │ ├── conf │ │ └── poiseuille_flow.yaml │ └── poiseuille_flow.py ├── preformer │ ├── conf │ │ └── preformer.yaml │ ├── main.py │ └── utils.py ├── quick_start │ ├── FEM.png │ ├── case1.py │ ├── case2.py │ └── case3.ipynb ├── rossler │ ├── conf │ │ ├── enn.yaml │ │ └── transformer.yaml │ ├── train_enn.py │ └── train_transformer.py ├── shock_wave │ ├── conf │ │ ├── shock_wave_Ma0.728.yaml │ │ └── shock_wave_Ma2.0.yaml │ ├── lhs.py │ └── shock_wave.py ├── smc_reac │ ├── config │ │ └── smc_reac.yaml │ ├── requirements.txt │ └── smc_reac.py ├── spinn │ ├── conf │ │ └── helmholtz3d.yaml │ └── helmholtz3d.py ├── stafnet │ ├── conf │ │ └── stafnet.yaml │ └── stafnet.py ├── synthemol │ ├── chemprop_models.py │ ├── conf │ │ └── synthemol.yaml │ ├── evaluation.py │ ├── loss_functions.py │ ├── main.py │ ├── nn_utils.py │ ├── requirements.txt │ └── synthemol │ │ ├── __init__.py │ │ ├── _version.py │ │ ├── constants.py │ │ ├── generate │ │ ├── __init__.py │ │ ├── generate.py │ │ ├── generator.py │ │ ├── node.py │ │ └── utils.py │ │ ├── models │ │ ├── __init__.py │ │ ├── chemprop_models.py │ │ └── sklearn_models.py │ │ ├── py.typed │ │ ├── reactions │ │ ├── __init__.py │ │ ├── custom.py │ │ ├── query_mol.py │ │ ├── reaction.py │ │ ├── real.py │ │ └── utils.py │ │ └── utils.py ├── tadf │ ├── TADF_Est │ │ ├── Est.py │ │ ├── Est_model.py │ │ └── config │ │ │ └── est.yaml │ ├── TADF_angle │ │ ├── angle.py │ │ ├── angle_model.py │ │ └── config │ │ │ └── angle.yaml │ ├── TADF_f │ │ ├── config │ │ │ └── f.yaml │ │ ├── f.py │ │ └── f_model.py │ └── requirements.txt ├── tempoGAN │ ├── conf │ │ └── tempogan.yaml │ ├── functions.py │ └── tempoGAN.py ├── tgcn │ ├── conf │ │ └── run.yaml │ └── run.py ├── topopt │ ├── conf │ │ └── topopt.yaml │ ├── functions.py │ ├── topopt.py │ └── topoptmodel.py ├── transformer4sr │ ├── conf │ │ └── transformer4sr.yaml │ ├── functions_data.py │ ├── functions_loss_metric.py │ ├── functions_vis.py │ ├── generate_datasets.py │ ├── transformer4sr.py │ └── utils.py ├── transolver │ ├── conf │ │ └── shapenet_car.yaml │ ├── drag_coefficient.py │ ├── main.py │ ├── requirements.txt │ └── shapenet_car.py ├── unetformer │ ├── config │ │ └── vaihingen │ │ │ └── unetformer.py │ ├── geoseg │ │ ├── __init__.py │ │ ├── datasets │ │ │ ├── __init__.py │ │ │ ├── transform.py │ │ │ └── vaihingen_dataset.py │ │ ├── losses │ │ │ ├── __init__.py │ │ │ ├── dice.py │ │ │ ├── functional.py │ │ │ ├── joint_loss.py │ │ │ ├── soft_ce.py │ │ │ └── useful_loss.py │ │ └── models │ │ │ ├── UNetFormer.py │ │ │ └── __init__.py │ ├── paddle_utils.py │ ├── tools │ │ ├── __init__.py │ │ ├── cfg.py │ │ ├── metric.py │ │ ├── utils.py │ │ └── vaihingen_patch_split.py │ ├── train_supervision.py │ └── vaihingen_test.py ├── velocityGAN │ ├── FWIOpenData │ │ ├── CurveVel_A │ │ │ └── .gitkeep │ │ ├── CurveVel_B │ │ │ └── .gitkeep │ │ ├── FlatVel_A │ │ │ └── .gitkeep │ │ └── FlatVel_B │ │ │ └── .gitkepp │ ├── anno_files │ │ ├── curvevel_a_train.txt │ │ ├── curvevel_a_val.txt │ │ ├── curvevel_b_train.txt │ │ ├── curvevel_b_val.txt │ │ ├── flatvel_a_train.txt │ │ ├── flatvel_a_val.txt │ │ ├── flatvel_b_train.txt │ │ └── flatvel_b_val.txt │ ├── conf │ │ └── velocityGAN.yaml │ ├── dataset_config.json │ ├── functions.py │ ├── rainbow256.npy │ └── velocityGAN.py ├── wgangp │ ├── conf │ │ ├── wgangp_cifar10.yaml │ │ ├── wgangp_mnist.yaml │ │ └── wgangp_toy.yaml │ ├── functions.py │ ├── wgangp_cifar10.py │ ├── wgangp_cifar10_model.py │ ├── wgangp_mnist.py │ ├── wgangp_mnist_model.py │ ├── wgangp_toy.py │ └── wgangp_toy_model.py ├── xpinn │ ├── conf │ │ └── xpinn.yaml │ ├── model.py │ ├── plotting.py │ └── xpinn.py ├── xrdmatch │ ├── conf │ │ └── xrdmatch.yaml │ └── main.py └── yinglong │ ├── README.md │ ├── conf │ ├── yinglong_eastern.yaml │ └── yinglong_western.yaml │ ├── doc │ └── fig_arch1.jpeg │ ├── plot.py │ ├── predict.py │ ├── predictor.py │ └── timefeatures.py ├── install_mesh.sh ├── jointContribution ├── AI_Disease_Climate │ ├── TabM.py │ ├── config │ │ └── era5_ukb.yaml │ ├── era5_land_dataset.py │ ├── main.py │ └── model.py ├── CFDGCN │ ├── coarse.cfg │ ├── common.py │ ├── data.py │ ├── fine.cfg │ ├── main.py │ ├── mesh_utils.py │ ├── models.py │ ├── run.sh │ └── su2paddle │ │ ├── su2_function.py │ │ ├── su2_function_mpi.py │ │ └── su2_numpy.py ├── CHGNet │ ├── chgnet │ │ ├── __init__.py │ │ ├── data │ │ │ ├── __init__.py │ │ │ └── dataset.py │ │ ├── graph │ │ │ ├── __init__.py │ │ │ ├── converter.py │ │ │ ├── crystalgraph.py │ │ │ └── graph.py │ │ ├── model │ │ │ ├── __init__.py │ │ │ ├── basis.py │ │ │ ├── composition_model.py │ │ │ ├── dynamics.py │ │ │ ├── encoders.py │ │ │ ├── functions.py │ │ │ ├── layers.py │ │ │ └── model.py │ │ ├── mp-18767-LiMnO2.cif │ │ ├── pretrained │ │ │ └── 0.3.0 │ │ │ │ └── chgnet_0.3.0_paddle.pdparams │ │ └── utils │ │ │ ├── __init__.py │ │ │ ├── common_utils.py │ │ │ └── vasp_utils.py │ └── main.py ├── DU_CNN │ ├── .gitignore │ ├── README.md │ ├── config.yaml │ ├── data │ │ ├── Baseline.mat │ │ └── poddata.mat │ ├── main.py │ ├── models │ │ ├── basicblock.py │ │ └── network_model_batch.py │ ├── requirements.txt │ └── utils │ │ ├── lr_scheduler.py │ │ ├── mydataset.py │ │ ├── pixelshuffle1d.py │ │ └── util.py ├── Deep-Spatio-Temporal │ ├── README.md │ ├── getNRELdata.py │ ├── src │ │ ├── datamgr.py │ │ ├── model.py │ │ ├── trainer.py │ │ └── utils.py │ └── train.py ├── HighResolution │ ├── README.md │ ├── ffd │ │ ├── engine.py │ │ ├── hooks.py │ │ ├── losses.py │ │ ├── optim.py │ │ ├── pairwise.py │ │ ├── params_atlas_affine.yaml │ │ ├── params_seg.yaml │ │ └── register.py │ ├── main_ACDC.py │ ├── requirements.txt │ └── util │ │ ├── image_utils.py │ │ ├── paddle_aux.py │ │ ├── pre_process.py │ │ └── utils.py ├── IJCAI_2024 │ ├── README.md │ ├── aminos │ │ ├── Extract_mesh │ │ │ ├── __init__.py │ │ │ ├── merge_h5.py │ │ │ └── parse_dataset.py │ │ ├── NN │ │ │ ├── GNN │ │ │ │ └── FiniteVolumeGN │ │ │ │ │ ├── EPDbackbone.py │ │ │ │ │ └── blocks.py │ │ │ ├── Transolver │ │ │ │ ├── FVGNAttUnet.py │ │ │ │ └── SageTrans_importer_B.py │ │ │ ├── UNet │ │ │ │ ├── BuildingBlocks.py │ │ │ │ ├── attention_unet.py │ │ │ │ └── unet_parts.py │ │ │ └── __init__.py │ │ ├── dataset │ │ │ ├── Load_mesh.py │ │ │ └── __init__.py │ │ ├── download_dataset.ipynb │ │ ├── infer.py │ │ ├── requirements.txt │ │ └── utils │ │ │ ├── DS_utils.py │ │ │ ├── Logger.py │ │ │ ├── __init__.py │ │ │ ├── get_param.py │ │ │ ├── knn.py │ │ │ ├── losses.py │ │ │ ├── normalization.py │ │ │ ├── paddle_aux.py │ │ │ └── utilities.py │ ├── bju │ │ ├── cfd_params.yaml │ │ ├── dataset.py │ │ ├── download_dataset.ipynb │ │ ├── geom │ │ │ ├── models │ │ │ │ ├── ULIP_models.py │ │ │ │ ├── pointbert │ │ │ │ │ ├── PointTransformer_8192point.yaml │ │ │ │ │ ├── checkpoint.py │ │ │ │ │ ├── dvae.py │ │ │ │ │ ├── knn.py │ │ │ │ │ ├── logger.py │ │ │ │ │ ├── misc.py │ │ │ │ │ └── point_encoder.py │ │ │ │ └── pointnext │ │ │ │ │ ├── pointnext-s.yaml │ │ │ │ │ └── pointnext.py │ │ │ └── pc_encoder.py │ │ ├── infer.py │ │ ├── model.py │ │ ├── params.yaml │ │ ├── requirements.txt │ │ └── utils │ │ │ ├── paddle_aux.py │ │ │ └── utils.py │ ├── leejt │ │ ├── dataset.py │ │ ├── download_dataset.ipynb │ │ ├── flashbert.py │ │ ├── infer.py │ │ ├── model.py │ │ ├── requirements.txt │ │ └── utils │ │ │ └── paddle_aux.py │ ├── tenfeng │ │ ├── Transolver.py │ │ ├── download_dataset.ipynb │ │ ├── infer.py │ │ ├── mean_std.txt │ │ ├── requirements.txt │ │ └── utils │ │ │ ├── paddle_aux.py │ │ │ └── utils.py │ └── zhongzaicanyu │ │ ├── data_process.py │ │ ├── dataset.py │ │ ├── download_dataset.ipynb │ │ ├── infer.py │ │ ├── model.py │ │ ├── requirements.txt │ │ └── utils │ │ └── paddle_aux.py ├── PIDeepONet-LBM │ ├── README.md │ ├── task1-cavity-flow │ │ ├── LBM │ │ │ └── cavity.c │ │ ├── README.pdf │ │ ├── dataset.py │ │ └── main.py │ ├── task2-two-phase-flow │ │ ├── LBM_two_phase │ │ │ └── rayleigh_gpu.cu │ │ ├── README.pdf │ │ └── paddle_two_phase │ │ │ ├── dataset.py │ │ │ └── main.py │ └── task3-PIDeepONet │ │ ├── LBM │ │ ├── common.c │ │ ├── common.h │ │ ├── datasave.cu │ │ ├── error.cu │ │ ├── flow.cu │ │ ├── flowmain.cu │ │ ├── init.cu │ │ └── lb.h │ │ ├── README.pdf │ │ ├── dataset.py │ │ ├── main.py │ │ └── nn.py ├── PINO │ ├── .gitmodules │ ├── PINO_paddle │ │ ├── configs │ │ │ ├── operator │ │ │ │ └── Re500-1_8-800-PINO-s.yaml │ │ │ ├── pretrain │ │ │ │ ├── Darcy-pretrain.yaml │ │ │ │ └── burgers-pretrain.yaml │ │ │ └── test │ │ │ │ ├── burgers.yaml │ │ │ │ └── darcy.yaml │ │ ├── download_data.py │ │ ├── eval_operator.py │ │ ├── models │ │ │ ├── FCN.py │ │ │ ├── FNO_blocks.py │ │ │ ├── __init__.py │ │ │ ├── basics.py │ │ │ ├── fourier2d.py │ │ │ ├── fourier3d.py │ │ │ └── utils.py │ │ ├── prepare_data.py │ │ ├── solver │ │ │ └── random_fields.py │ │ ├── train_burgers.py │ │ ├── train_operator.py │ │ ├── train_pino.py │ │ └── train_utils │ │ │ ├── __init__.py │ │ │ ├── datasets.py │ │ │ ├── eval_2d.py │ │ │ ├── eval_3d.py │ │ │ ├── losses.py │ │ │ ├── train_2d.py │ │ │ ├── train_3d.py │ │ │ └── utils.py │ └── rfcs │ │ ├── PINO.md │ │ └── figs │ │ ├── fig1.png │ │ └── fig2.png ├── PIRBN │ ├── README.md │ ├── analytical_solution.py │ ├── jacobian_function.py │ ├── main.py │ ├── pirbn.py │ ├── rbn_net.py │ └── train.py ├── README.md ├── XPINNs │ ├── README.md │ ├── XPINN_2D_PoissonsEqn.py │ ├── data │ │ └── XPINN_2D_PoissonEqn.mat │ ├── plotting.py │ └── requirements.txt ├── gencast │ ├── conf │ │ └── gencast.yaml │ ├── data │ │ ├── dataset │ │ │ └── .gitkeep │ │ ├── params │ │ │ └── .gitkeep │ │ ├── stats │ │ │ └── .gitkeep │ │ └── template_graph │ │ │ └── .gitkeep │ ├── denoiser.py │ ├── dinosaur │ │ ├── associated_legendre.py │ │ ├── fourier.py │ │ └── spherical_harmonic.py │ ├── dpm_solver_plus_plus_2s.py │ ├── gencast.md │ ├── gencast.py │ ├── losses.py │ ├── run_gencast.py │ ├── samplers_base.py │ ├── samplers_utils.py │ ├── sparse_transformer.py │ └── xarray_tree.py ├── graphGalerkin │ ├── LinearElasticity.py │ ├── NsChebnet.py │ ├── Possion.py │ ├── README.md │ ├── msh │ │ └── cylshk0a-simp-nref0p1.mat │ ├── rfcs │ │ ├── figs │ │ │ └── fig1.png │ │ └── graphGalerkin.md │ ├── source │ │ ├── FEM_ForwardModel.py │ │ ├── GCNNModel.py │ │ ├── TensorFEMCore.py │ │ └── setup_prob_eqn_handcode.py │ └── utils │ │ ├── ChebConv.py │ │ ├── init.py │ │ ├── inspector.py │ │ ├── linear.py │ │ ├── message_passing.py │ │ ├── scatter.py │ │ └── utils.py ├── graphcast │ ├── README.md │ ├── args.py │ ├── config │ │ ├── GraphCast.json │ │ ├── GraphCast_operational.json │ │ └── GraphCast_small.json │ ├── data │ │ ├── dataset │ │ │ └── .gitkeep │ │ ├── graphcast-jax2paddle.csv │ │ ├── params │ │ │ └── .gitkeep │ │ ├── stats │ │ │ └── .gitkeep │ │ └── template_graph │ │ │ └── .gitkeep │ ├── datasets.py │ ├── graphcast.py │ ├── graphtype.py │ ├── run.py │ ├── utils.py │ └── vis.py └── mattersim │ ├── .gitignore │ ├── CITATION.cff │ ├── CODE_OF_CONDUCT.md │ ├── CONTRIBUTING.md │ ├── LICENSE.txt │ ├── MANIFEST.in │ ├── MODEL_CARD.md │ ├── README.md │ ├── SECURITY.md │ ├── environment.yaml │ ├── pyproject.toml │ ├── setup.py │ ├── src │ └── mattersim │ │ ├── __init__.py │ │ ├── __version__.py │ │ ├── datasets │ │ ├── dataset.py │ │ └── utils │ │ │ ├── build.py │ │ │ ├── convertor.py │ │ │ ├── regressor.py │ │ │ ├── setup.py │ │ │ └── threebody_indices.pyx │ │ ├── forcefield │ │ ├── __init__.py │ │ ├── m3gnet │ │ │ ├── m3gnet.py │ │ │ ├── modules │ │ │ │ ├── __init__.py │ │ │ │ ├── angle_encoding.py │ │ │ │ ├── edge_encoding.py │ │ │ │ ├── layers.py │ │ │ │ └── message_passing.py │ │ │ └── scaling.py │ │ └── potential.py │ │ ├── training │ │ └── finetune_mattersim.py │ │ └── utils │ │ ├── atoms_utils.py │ │ ├── convert_pretrained_model_utils.py │ │ ├── download_utils.py │ │ ├── logger_utils.py │ │ └── paddle_utils.py │ └── tests │ └── data │ ├── high_level_water.xyz │ ├── mp-149_Si2.cif │ ├── mp-2998_BaTiO3.cif │ └── mp-66_C2.cif ├── mkdocs.yml ├── ppsci ├── __init__.py ├── arch │ ├── __init__.py │ ├── activation.py │ ├── afno.py │ ├── amgnet.py │ ├── base.py │ ├── cfdgcn.py │ ├── chemprop_molecule.py │ ├── chemprop_molecule_utils.py │ ├── chip_deeponets.py │ ├── climateformer.py │ ├── crystalgraphconvnet.py │ ├── cuboid_transformer.py │ ├── cuboid_transformer_decoder.py │ ├── cuboid_transformer_encoder.py │ ├── cuboid_transformer_utils.py │ ├── cvit.py │ ├── deeponet.py │ ├── dgmr.py │ ├── embedding_koopman.py │ ├── epnn.py │ ├── extformer_moe_cuboid.py │ ├── extformer_moe_cuboid_decoder.py │ ├── extformer_moe_cuboid_encoder.py │ ├── extformer_moe_cuboid_utils.py │ ├── extformer_moe_utils.py │ ├── fno_block.py │ ├── gan.py │ ├── geofno.py │ ├── graphcast.py │ ├── he_deeponets.py │ ├── ifm_mlp.py │ ├── kan.py │ ├── latent_no.py │ ├── lno.py │ ├── meteoformer.py │ ├── mlp.py │ ├── model_list.py │ ├── moflow_basic.py │ ├── moflow_glow.py │ ├── moflow_net.py │ ├── nowcastnet.py │ ├── paddle_harmonics │ │ ├── legendre.py │ │ ├── quadrature.py │ │ ├── random_fields.py │ │ └── sht.py │ ├── phycrnet.py │ ├── phylstm.py │ ├── physx_transformer.py │ ├── preformer.py │ ├── regdgcnn.py │ ├── regpointnet.py │ ├── resnet.py │ ├── sfnonet.py │ ├── smc_reac.py │ ├── spinn.py │ ├── stafnet.py │ ├── tadf.py │ ├── tfnonet.py │ ├── tgcn.py │ ├── transformer.py │ ├── transolver.py │ ├── unetex.py │ ├── unonet.py │ ├── uscnn.py │ ├── vae.py │ ├── velocitygan.py │ └── vgg.py ├── autodiff │ ├── __init__.py │ └── ad.py ├── constraint │ ├── __init__.py │ ├── base.py │ ├── boundary_constraint.py │ ├── initial_constraint.py │ ├── integral_constraint.py │ ├── interior_constraint.py │ ├── periodic_constraint.py │ └── supervised_constraint.py ├── data │ ├── __init__.py │ ├── dataloader.py │ ├── dataset │ │ ├── __init__.py │ │ ├── airfoil_dataset.py │ │ ├── array_dataset.py │ │ ├── atmospheric_dataset.py │ │ ├── cgcnn_dataset.py │ │ ├── csv_dataset.py │ │ ├── cylinder_dataset.py │ │ ├── darcyflow_dataset.py │ │ ├── dgmr_dataset.py │ │ ├── drivaernet_dataset.py │ │ ├── drivaernetplusplus_dataset.py │ │ ├── enso_dataset.py │ │ ├── era5_dataset.py │ │ ├── era5climate_dataset.py │ │ ├── era5meteo_dataset.py │ │ ├── era5sq_dataset.py │ │ ├── ext_moe_enso_dataset.py │ │ ├── fwi_dataset.py │ │ ├── ifm_moe_dataset.py │ │ ├── latent_no_dataset.py │ │ ├── mat_dataset.py │ │ ├── moflow_dataset.py │ │ ├── mrms_dataset.py │ │ ├── npz_dataset.py │ │ ├── pems_dataset.py │ │ ├── radar_dataset.py │ │ ├── sevir_dataset.py │ │ ├── spherical_swe_dataset.py │ │ ├── stafnet_dataset.py │ │ ├── synthemol_dataset.py │ │ ├── tmtdataset.py │ │ ├── trphysx_dataset.py │ │ └── vtu_dataset.py │ └── process │ │ ├── __init__.py │ │ ├── batch_transform │ │ ├── __init__.py │ │ └── preprocess.py │ │ └── transform │ │ ├── __init__.py │ │ └── preprocess.py ├── equation │ ├── __init__.py │ ├── fpde │ │ ├── __init__.py │ │ └── fractional_poisson.py │ ├── ide │ │ ├── __init__.py │ │ └── volterra.py │ └── pde │ │ ├── __init__.py │ │ ├── allen_cahn.py │ │ ├── base.py │ │ ├── biharmonic.py │ │ ├── heat_exchanger.py │ │ ├── helmholtz.py │ │ ├── laplace.py │ │ ├── linear_elasticity.py │ │ ├── navier_stokes.py │ │ ├── nls_m_b.py │ │ ├── normal_dot_vec.py │ │ ├── poisson.py │ │ └── viv.py ├── experimental │ ├── __init__.py │ └── math_module.py ├── externals │ └── __init__.py ├── geometry │ ├── __init__.py │ ├── csg.py │ ├── geometry.py │ ├── geometry_1d.py │ ├── geometry_2d.py │ ├── geometry_3d.py │ ├── geometry_nd.py │ ├── inflation.py │ ├── mesh.py │ ├── pointcloud.py │ ├── sampler.py │ ├── sdf.py │ └── timedomain.py ├── loss │ ├── __init__.py │ ├── base.py │ ├── bce.py │ ├── chamfer.py │ ├── func.py │ ├── integral.py │ ├── kl.py │ ├── l1.py │ ├── l2.py │ ├── mae.py │ ├── mse.py │ └── mtl │ │ ├── __init__.py │ │ ├── agda.py │ │ ├── base.py │ │ ├── grad_norm.py │ │ ├── ntk.py │ │ ├── pcgrad.py │ │ ├── relobralo.py │ │ └── sum.py ├── metric │ ├── __init__.py │ ├── anomaly_coef.py │ ├── base.py │ ├── func.py │ ├── l2_rel.py │ ├── mae.py │ ├── max_ae.py │ ├── mse.py │ ├── r2_score.py │ └── rmse.py ├── optimizer │ ├── __init__.py │ ├── lr_scheduler.py │ ├── optimizer.py │ └── soap.py ├── probability │ ├── __init__.py │ └── hmc.py ├── solver │ ├── __init__.py │ ├── eval.py │ ├── printer.py │ ├── solver.py │ ├── train.py │ └── visu.py ├── utils │ ├── __init__.py │ ├── callbacks.py │ ├── checker.py │ ├── config.py │ ├── download.py │ ├── ema.py │ ├── expression.py │ ├── initializer.py │ ├── logger.py │ ├── misc.py │ ├── reader.py │ ├── registry.py │ ├── save_load.py │ ├── symbolic.py │ └── writer.py ├── validate │ ├── __init__.py │ ├── base.py │ ├── geo_validator.py │ └── sup_validator.py └── visualize │ ├── __init__.py │ ├── base.py │ ├── plot.py │ ├── radar.py │ ├── visualizer.py │ └── vtu.py ├── pyproject.toml ├── recipe ├── build.sh ├── conda_build_config.yaml └── meta.yaml ├── requirements.txt ├── setup.py ├── test ├── constraint │ └── test_initialconstraint.py ├── data │ └── test_register_dataset.py ├── equation │ ├── test_biharmonic.py │ ├── test_detach.py │ ├── test_helmholtz.py │ ├── test_laplace.py │ ├── test_linear_elasticity.py │ ├── test_navier_stokes.py │ ├── test_normal_dot_vec.py │ ├── test_pde_base.py │ ├── test_poisson.py │ └── test_viv.py ├── experimental │ ├── test_gaussian_integrate.py │ ├── test_montecarlo_integrate.py │ └── test_trapezoid_integrate.py ├── geometry │ └── test_timedomain_sdf.py ├── loss │ ├── aggregator.py │ ├── chamfer.py │ └── func.py ├── probability │ ├── test_hmc.py │ └── test_hmc2.py └── utils │ ├── test_config.py │ ├── test_ema.py │ ├── test_symbolic.py │ └── test_writer.py └── test_tipc ├── README.MD ├── benchmark_train.sh ├── common_func.sh ├── configs ├── train_2d_unsteady_continuous │ └── 2d_unsteady_continuous_train_infer_python.txt └── train_eular_beam │ └── eular_beam_train_infer_python.txt ├── 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