├── .gitignore ├── LICENSE.md ├── README.md ├── figs ├── Fig_Coverletter.pdf ├── Fig_Coverletter.pptx ├── Fig_Illustration.pdf ├── Fig_Illustration.pptx ├── Fig_Illustration_simpler.pdf ├── Fig_Illustration_simpler.png ├── Fig_Illustration_simpler.pptx ├── Fig_Illustration_vertical.pdf ├── Fig_Illustration_vertical.pptx ├── Fig_Results_DoubleWell.pdf ├── Fig_Results_DoubleWell.pptx ├── Fig_Results_Hydrocarbons.pdf ├── Fig_Results_Hydrocarbons.pptx ├── Fig_Results_Particles.pdf ├── Fig_Results_Particles.pptx ├── SFig_Training_NICER.pdf ├── SFig_Training_NICER.pptx ├── SFig_Training_RealNVP.pdf ├── SFig_Training_RealNVP.pptx ├── doublewell_Suppl_NICER_KL.pdf ├── doublewell_Suppl_NICER_KLML.pdf ├── doublewell_Suppl_NICER_KLML_02.pdf ├── doublewell_Suppl_NICER_ML.pdf ├── doublewell_Suppl_NICE_KLRC.pdf ├── doublewell_Suppl_RealNVP_KL.pdf ├── doublewell_Suppl_RealNVP_KLML.pdf ├── doublewell_Suppl_RealNVP_KLML_02.pdf ├── doublewell_Suppl_RealNVP_KLRC.pdf ├── doublewell_Suppl_RealNVP_ML.pdf ├── doublewell_energy_px.pdf ├── doublewell_energy_rew.pdf ├── doublewell_potential2D.pdf ├── doublewell_prior_trajs.pdf ├── doublewell_xdist.pdf ├── doublewell_zdist_NICER.pdf ├── doublewell_zdist_realNVP.pdf ├── hydro_bycicle_cpk_1.tga ├── hydro_bycicle_cpk_3.tga ├── hydro_bycicle_vdw_1.tga ├── hydro_bycicle_vdw_3.tga ├── hydro_cyc9_Edist.pdf ├── hydro_cyc9_angles.pdf ├── hydro_cyc9_bondlengths.pdf ├── hydro_cyc9_ngen.pdf ├── network_structure.pdf ├── network_structure.pptx ├── network_structure2.pdf ├── network_structure2.pptx ├── particle_MD_configurations.pdf ├── particle_dimer_energies.pdf ├── particle_dimer_potential.pdf ├── particle_directsim_distances.png ├── particle_free_energies_temp.pdf ├── particle_transformation.pdf ├── particle_zsampling_energy.pdf ├── particle_zsampling_structure1.pdf ├── particle_zsampling_structure2.pdf ├── particle_zsampling_structure3.pdf └── particle_zsampling_structures.pdf ├── notebooks ├── Fig2_DoubleWell.ipynb ├── Fig2_Mueller.ipynb ├── Fig3_Particles.ipynb ├── Fig4_Explore_DoubleWell.ipynb ├── Fig4_Explore_Mueller.ipynb ├── Fig4_Explore_Particles.ipynb ├── MM_cyc9.ipynb └── Particles_MultiT.ipynb ├── paper.lyx ├── paper.pdf ├── scripts ├── hydrocarbons_resample.py ├── particles_analyze.py ├── particles_hyperparameters.py └── particles_train.py └── software ├── README.md ├── deep_boltzmann ├── __init__.py ├── models │ ├── MM.py │ ├── __init__.py │ ├── conformations.py │ ├── double_well.py │ ├── particle_dimer.py │ └── particle_dimer_test.py ├── networks │ ├── __init__.py │ ├── invertible.py │ ├── invertible_test.py │ ├── layers_basic.py │ ├── plot.py │ └── util.py ├── plot.py ├── sampling │ ├── __init__.py │ ├── analysis.py │ ├── latent_sampling.py │ ├── metropolis.py │ ├── permutation.py │ └── umbrella_sampling.py └── util.py └── setup.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/LICENSE.md -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/README.md -------------------------------------------------------------------------------- /figs/Fig_Coverletter.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/Fig_Coverletter.pdf -------------------------------------------------------------------------------- /figs/Fig_Coverletter.pptx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/Fig_Coverletter.pptx -------------------------------------------------------------------------------- /figs/Fig_Illustration.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/Fig_Illustration.pdf -------------------------------------------------------------------------------- /figs/Fig_Illustration.pptx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/Fig_Illustration.pptx -------------------------------------------------------------------------------- /figs/Fig_Illustration_simpler.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/Fig_Illustration_simpler.pdf -------------------------------------------------------------------------------- /figs/Fig_Illustration_simpler.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/Fig_Illustration_simpler.png -------------------------------------------------------------------------------- /figs/Fig_Illustration_simpler.pptx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/Fig_Illustration_simpler.pptx -------------------------------------------------------------------------------- /figs/Fig_Illustration_vertical.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/Fig_Illustration_vertical.pdf -------------------------------------------------------------------------------- /figs/Fig_Illustration_vertical.pptx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/Fig_Illustration_vertical.pptx -------------------------------------------------------------------------------- /figs/Fig_Results_DoubleWell.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/Fig_Results_DoubleWell.pdf -------------------------------------------------------------------------------- /figs/Fig_Results_DoubleWell.pptx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/Fig_Results_DoubleWell.pptx -------------------------------------------------------------------------------- /figs/Fig_Results_Hydrocarbons.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/Fig_Results_Hydrocarbons.pdf -------------------------------------------------------------------------------- /figs/Fig_Results_Hydrocarbons.pptx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/Fig_Results_Hydrocarbons.pptx -------------------------------------------------------------------------------- /figs/Fig_Results_Particles.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/Fig_Results_Particles.pdf -------------------------------------------------------------------------------- /figs/Fig_Results_Particles.pptx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/Fig_Results_Particles.pptx -------------------------------------------------------------------------------- /figs/SFig_Training_NICER.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/SFig_Training_NICER.pdf -------------------------------------------------------------------------------- /figs/SFig_Training_NICER.pptx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/SFig_Training_NICER.pptx -------------------------------------------------------------------------------- /figs/SFig_Training_RealNVP.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/SFig_Training_RealNVP.pdf -------------------------------------------------------------------------------- /figs/SFig_Training_RealNVP.pptx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/SFig_Training_RealNVP.pptx -------------------------------------------------------------------------------- /figs/doublewell_Suppl_NICER_KL.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/doublewell_Suppl_NICER_KL.pdf -------------------------------------------------------------------------------- /figs/doublewell_Suppl_NICER_KLML.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/doublewell_Suppl_NICER_KLML.pdf -------------------------------------------------------------------------------- /figs/doublewell_Suppl_NICER_KLML_02.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/doublewell_Suppl_NICER_KLML_02.pdf -------------------------------------------------------------------------------- /figs/doublewell_Suppl_NICER_ML.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/doublewell_Suppl_NICER_ML.pdf -------------------------------------------------------------------------------- /figs/doublewell_Suppl_NICE_KLRC.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/doublewell_Suppl_NICE_KLRC.pdf -------------------------------------------------------------------------------- /figs/doublewell_Suppl_RealNVP_KL.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/doublewell_Suppl_RealNVP_KL.pdf -------------------------------------------------------------------------------- /figs/doublewell_Suppl_RealNVP_KLML.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/doublewell_Suppl_RealNVP_KLML.pdf -------------------------------------------------------------------------------- /figs/doublewell_Suppl_RealNVP_KLML_02.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/doublewell_Suppl_RealNVP_KLML_02.pdf -------------------------------------------------------------------------------- /figs/doublewell_Suppl_RealNVP_KLRC.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/doublewell_Suppl_RealNVP_KLRC.pdf -------------------------------------------------------------------------------- /figs/doublewell_Suppl_RealNVP_ML.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/doublewell_Suppl_RealNVP_ML.pdf -------------------------------------------------------------------------------- /figs/doublewell_energy_px.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/doublewell_energy_px.pdf -------------------------------------------------------------------------------- /figs/doublewell_energy_rew.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/doublewell_energy_rew.pdf -------------------------------------------------------------------------------- /figs/doublewell_potential2D.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/doublewell_potential2D.pdf -------------------------------------------------------------------------------- /figs/doublewell_prior_trajs.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/doublewell_prior_trajs.pdf -------------------------------------------------------------------------------- /figs/doublewell_xdist.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/doublewell_xdist.pdf -------------------------------------------------------------------------------- /figs/doublewell_zdist_NICER.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/doublewell_zdist_NICER.pdf -------------------------------------------------------------------------------- /figs/doublewell_zdist_realNVP.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/doublewell_zdist_realNVP.pdf -------------------------------------------------------------------------------- /figs/hydro_bycicle_cpk_1.tga: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/hydro_bycicle_cpk_1.tga -------------------------------------------------------------------------------- /figs/hydro_bycicle_cpk_3.tga: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/hydro_bycicle_cpk_3.tga -------------------------------------------------------------------------------- /figs/hydro_bycicle_vdw_1.tga: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/hydro_bycicle_vdw_1.tga -------------------------------------------------------------------------------- /figs/hydro_bycicle_vdw_3.tga: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/hydro_bycicle_vdw_3.tga -------------------------------------------------------------------------------- /figs/hydro_cyc9_Edist.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/hydro_cyc9_Edist.pdf -------------------------------------------------------------------------------- /figs/hydro_cyc9_angles.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/hydro_cyc9_angles.pdf -------------------------------------------------------------------------------- /figs/hydro_cyc9_bondlengths.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/hydro_cyc9_bondlengths.pdf -------------------------------------------------------------------------------- /figs/hydro_cyc9_ngen.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/hydro_cyc9_ngen.pdf -------------------------------------------------------------------------------- /figs/network_structure.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/network_structure.pdf -------------------------------------------------------------------------------- /figs/network_structure.pptx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/network_structure.pptx -------------------------------------------------------------------------------- /figs/network_structure2.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/network_structure2.pdf -------------------------------------------------------------------------------- /figs/network_structure2.pptx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/network_structure2.pptx -------------------------------------------------------------------------------- /figs/particle_MD_configurations.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/particle_MD_configurations.pdf -------------------------------------------------------------------------------- /figs/particle_dimer_energies.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/particle_dimer_energies.pdf -------------------------------------------------------------------------------- /figs/particle_dimer_potential.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/particle_dimer_potential.pdf -------------------------------------------------------------------------------- /figs/particle_directsim_distances.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/particle_directsim_distances.png -------------------------------------------------------------------------------- /figs/particle_free_energies_temp.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/particle_free_energies_temp.pdf -------------------------------------------------------------------------------- /figs/particle_transformation.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/particle_transformation.pdf -------------------------------------------------------------------------------- /figs/particle_zsampling_energy.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/particle_zsampling_energy.pdf -------------------------------------------------------------------------------- /figs/particle_zsampling_structure1.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/particle_zsampling_structure1.pdf -------------------------------------------------------------------------------- /figs/particle_zsampling_structure2.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/particle_zsampling_structure2.pdf -------------------------------------------------------------------------------- /figs/particle_zsampling_structure3.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/particle_zsampling_structure3.pdf -------------------------------------------------------------------------------- /figs/particle_zsampling_structures.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/figs/particle_zsampling_structures.pdf -------------------------------------------------------------------------------- /notebooks/Fig2_DoubleWell.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/notebooks/Fig2_DoubleWell.ipynb -------------------------------------------------------------------------------- /notebooks/Fig2_Mueller.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/notebooks/Fig2_Mueller.ipynb -------------------------------------------------------------------------------- /notebooks/Fig3_Particles.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/notebooks/Fig3_Particles.ipynb -------------------------------------------------------------------------------- /notebooks/Fig4_Explore_DoubleWell.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/notebooks/Fig4_Explore_DoubleWell.ipynb -------------------------------------------------------------------------------- /notebooks/Fig4_Explore_Mueller.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/notebooks/Fig4_Explore_Mueller.ipynb -------------------------------------------------------------------------------- /notebooks/Fig4_Explore_Particles.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/notebooks/Fig4_Explore_Particles.ipynb -------------------------------------------------------------------------------- /notebooks/MM_cyc9.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/notebooks/MM_cyc9.ipynb -------------------------------------------------------------------------------- /notebooks/Particles_MultiT.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/notebooks/Particles_MultiT.ipynb -------------------------------------------------------------------------------- /paper.lyx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/paper.lyx -------------------------------------------------------------------------------- /paper.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/paper.pdf -------------------------------------------------------------------------------- /scripts/hydrocarbons_resample.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/scripts/hydrocarbons_resample.py -------------------------------------------------------------------------------- /scripts/particles_analyze.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/scripts/particles_analyze.py -------------------------------------------------------------------------------- /scripts/particles_hyperparameters.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/scripts/particles_hyperparameters.py -------------------------------------------------------------------------------- /scripts/particles_train.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/scripts/particles_train.py -------------------------------------------------------------------------------- /software/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/software/README.md -------------------------------------------------------------------------------- /software/deep_boltzmann/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/software/deep_boltzmann/__init__.py -------------------------------------------------------------------------------- /software/deep_boltzmann/models/MM.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/software/deep_boltzmann/models/MM.py -------------------------------------------------------------------------------- /software/deep_boltzmann/models/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/software/deep_boltzmann/models/__init__.py -------------------------------------------------------------------------------- /software/deep_boltzmann/models/conformations.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/software/deep_boltzmann/models/conformations.py -------------------------------------------------------------------------------- /software/deep_boltzmann/models/double_well.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/software/deep_boltzmann/models/double_well.py -------------------------------------------------------------------------------- /software/deep_boltzmann/models/particle_dimer.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/software/deep_boltzmann/models/particle_dimer.py -------------------------------------------------------------------------------- /software/deep_boltzmann/models/particle_dimer_test.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/software/deep_boltzmann/models/particle_dimer_test.py -------------------------------------------------------------------------------- /software/deep_boltzmann/networks/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/software/deep_boltzmann/networks/__init__.py -------------------------------------------------------------------------------- /software/deep_boltzmann/networks/invertible.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/software/deep_boltzmann/networks/invertible.py -------------------------------------------------------------------------------- /software/deep_boltzmann/networks/invertible_test.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/software/deep_boltzmann/networks/invertible_test.py -------------------------------------------------------------------------------- /software/deep_boltzmann/networks/layers_basic.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/software/deep_boltzmann/networks/layers_basic.py -------------------------------------------------------------------------------- /software/deep_boltzmann/networks/plot.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/software/deep_boltzmann/networks/plot.py -------------------------------------------------------------------------------- /software/deep_boltzmann/networks/util.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/software/deep_boltzmann/networks/util.py -------------------------------------------------------------------------------- /software/deep_boltzmann/plot.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/software/deep_boltzmann/plot.py -------------------------------------------------------------------------------- /software/deep_boltzmann/sampling/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/software/deep_boltzmann/sampling/__init__.py -------------------------------------------------------------------------------- /software/deep_boltzmann/sampling/analysis.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/software/deep_boltzmann/sampling/analysis.py -------------------------------------------------------------------------------- /software/deep_boltzmann/sampling/latent_sampling.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/software/deep_boltzmann/sampling/latent_sampling.py -------------------------------------------------------------------------------- /software/deep_boltzmann/sampling/metropolis.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/software/deep_boltzmann/sampling/metropolis.py -------------------------------------------------------------------------------- /software/deep_boltzmann/sampling/permutation.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/software/deep_boltzmann/sampling/permutation.py -------------------------------------------------------------------------------- /software/deep_boltzmann/sampling/umbrella_sampling.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/software/deep_boltzmann/sampling/umbrella_sampling.py -------------------------------------------------------------------------------- /software/deep_boltzmann/util.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/software/deep_boltzmann/util.py -------------------------------------------------------------------------------- /software/setup.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/noegroup/paper_boltzmann_generators/HEAD/software/setup.py --------------------------------------------------------------------------------