diffbio 0.1.0__py3-none-any.whl

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (202) hide show
  1. diffbio/__init__.py +39 -0
  2. diffbio/configs.py +75 -0
  3. diffbio/constants.py +204 -0
  4. diffbio/core/__init__.py +127 -0
  5. diffbio/core/base_operators.py +612 -0
  6. diffbio/core/data_types.py +260 -0
  7. diffbio/core/gnn_components.py +629 -0
  8. diffbio/core/graph_utils.py +149 -0
  9. diffbio/core/neural_components.py +270 -0
  10. diffbio/core/optimal_transport.py +133 -0
  11. diffbio/core/soft_ops/__init__.py +216 -0
  12. diffbio/core/soft_ops/_projections_permutahedron.py +1864 -0
  13. diffbio/core/soft_ops/_projections_simplex.py +240 -0
  14. diffbio/core/soft_ops/_projections_transport.py +508 -0
  15. diffbio/core/soft_ops/_sorting_network.py +204 -0
  16. diffbio/core/soft_ops/_types.py +15 -0
  17. diffbio/core/soft_ops/_utils.py +342 -0
  18. diffbio/core/soft_ops/autograd_safe.py +120 -0
  19. diffbio/core/soft_ops/comparison.py +235 -0
  20. diffbio/core/soft_ops/elementwise.py +309 -0
  21. diffbio/core/soft_ops/logical.py +146 -0
  22. diffbio/core/soft_ops/quantile.py +376 -0
  23. diffbio/core/soft_ops/selection.py +236 -0
  24. diffbio/core/soft_ops/sorting.py +926 -0
  25. diffbio/core/soft_ops/straight_through.py +261 -0
  26. diffbio/core/uncertainty.py +279 -0
  27. diffbio/evaluation/__init__.py +42 -0
  28. diffbio/evaluation/adapters.py +409 -0
  29. diffbio/evaluation/graders.py +223 -0
  30. diffbio/evaluation/problem.py +157 -0
  31. diffbio/evaluation/runner.py +277 -0
  32. diffbio/losses/__init__.py +59 -0
  33. diffbio/losses/alignment_losses.py +222 -0
  34. diffbio/losses/biological_regularization.py +288 -0
  35. diffbio/losses/metric_losses.py +139 -0
  36. diffbio/losses/singlecell_losses.py +387 -0
  37. diffbio/losses/statistical_losses.py +345 -0
  38. diffbio/operators/__init__.py +60 -0
  39. diffbio/operators/_count_vae.py +197 -0
  40. diffbio/operators/_loss_balancing.py +65 -0
  41. diffbio/operators/_masked_gene_transformer.py +118 -0
  42. diffbio/operators/_transformer_validation.py +50 -0
  43. diffbio/operators/alignment/__init__.py +51 -0
  44. diffbio/operators/alignment/profile_hmm.py +350 -0
  45. diffbio/operators/alignment/scoring.py +127 -0
  46. diffbio/operators/alignment/smith_waterman.py +261 -0
  47. diffbio/operators/alignment/soft_msa.py +419 -0
  48. diffbio/operators/assembly/__init__.py +27 -0
  49. diffbio/operators/assembly/gnn_assembly.py +252 -0
  50. diffbio/operators/assembly/metagenomic_binning.py +296 -0
  51. diffbio/operators/crispr/__init__.py +17 -0
  52. diffbio/operators/crispr/guide_scoring.py +269 -0
  53. diffbio/operators/drug_discovery/__init__.py +133 -0
  54. diffbio/operators/drug_discovery/_graph_utils.py +142 -0
  55. diffbio/operators/drug_discovery/admet_predictor.py +285 -0
  56. diffbio/operators/drug_discovery/attentive_fp.py +411 -0
  57. diffbio/operators/drug_discovery/dti.py +261 -0
  58. diffbio/operators/drug_discovery/fingerprint.py +490 -0
  59. diffbio/operators/drug_discovery/maccs_keys.py +267 -0
  60. diffbio/operators/drug_discovery/message_passing.py +200 -0
  61. diffbio/operators/drug_discovery/primitives.py +242 -0
  62. diffbio/operators/drug_discovery/property_predictor.py +163 -0
  63. diffbio/operators/drug_discovery/similarity.py +193 -0
  64. diffbio/operators/epigenomics/__init__.py +35 -0
  65. diffbio/operators/epigenomics/chromatin_state.py +491 -0
  66. diffbio/operators/epigenomics/contextual.py +288 -0
  67. diffbio/operators/epigenomics/fno_peak_calling.py +153 -0
  68. diffbio/operators/epigenomics/peak_calling.py +555 -0
  69. diffbio/operators/foundation_models/__init__.py +119 -0
  70. diffbio/operators/foundation_models/adapters.py +114 -0
  71. diffbio/operators/foundation_models/contracts.py +245 -0
  72. diffbio/operators/foundation_models/embedding_probe.py +83 -0
  73. diffbio/operators/foundation_models/experimental.py +128 -0
  74. diffbio/operators/foundation_models/foundation_model.py +332 -0
  75. diffbio/operators/foundation_models/frozen.py +59 -0
  76. diffbio/operators/foundation_models/precomputed.py +270 -0
  77. diffbio/operators/foundation_models/transformer_encoder.py +564 -0
  78. diffbio/operators/mapping/__init__.py +17 -0
  79. diffbio/operators/mapping/neural_mapper.py +493 -0
  80. diffbio/operators/metabolomics/__init__.py +39 -0
  81. diffbio/operators/metabolomics/spectral_similarity.py +315 -0
  82. diffbio/operators/molecular_dynamics/__init__.py +51 -0
  83. diffbio/operators/molecular_dynamics/force_field.py +265 -0
  84. diffbio/operators/molecular_dynamics/integrator.py +304 -0
  85. diffbio/operators/molecular_dynamics/primitives.py +115 -0
  86. diffbio/operators/multiomics/__init__.py +38 -0
  87. diffbio/operators/multiomics/hic_contact.py +377 -0
  88. diffbio/operators/multiomics/multiomics_vae.py +325 -0
  89. diffbio/operators/multiomics/spatial_deconvolution.py +316 -0
  90. diffbio/operators/multiomics/spatial_gene_detection.py +493 -0
  91. diffbio/operators/normalization/__init__.py +42 -0
  92. diffbio/operators/normalization/embedding.py +222 -0
  93. diffbio/operators/normalization/phate.py +400 -0
  94. diffbio/operators/normalization/umap.py +261 -0
  95. diffbio/operators/normalization/vae_normalizer.py +258 -0
  96. diffbio/operators/population/__init__.py +17 -0
  97. diffbio/operators/population/ancestry_estimation.py +274 -0
  98. diffbio/operators/preprocessing/__init__.py +76 -0
  99. diffbio/operators/preprocessing/adapter_removal.py +311 -0
  100. diffbio/operators/preprocessing/duplicate_filter.py +317 -0
  101. diffbio/operators/preprocessing/error_correction.py +287 -0
  102. diffbio/operators/protein/__init__.py +31 -0
  103. diffbio/operators/protein/secondary_structure.py +509 -0
  104. diffbio/operators/quality_filter.py +128 -0
  105. diffbio/operators/rna_structure/__init__.py +35 -0
  106. diffbio/operators/rna_structure/rna_folding.py +509 -0
  107. diffbio/operators/rnaseq/__init__.py +23 -0
  108. diffbio/operators/rnaseq/motif_discovery.py +251 -0
  109. diffbio/operators/rnaseq/splicing_psi.py +216 -0
  110. diffbio/operators/singlecell/__init__.py +193 -0
  111. diffbio/operators/singlecell/ambient_removal.py +333 -0
  112. diffbio/operators/singlecell/archetypes.py +191 -0
  113. diffbio/operators/singlecell/batch_correction.py +288 -0
  114. diffbio/operators/singlecell/cell_annotation.py +519 -0
  115. diffbio/operators/singlecell/communication.py +704 -0
  116. diffbio/operators/singlecell/differential_distribution.py +243 -0
  117. diffbio/operators/singlecell/doublet_detection.py +657 -0
  118. diffbio/operators/singlecell/downsampling.py +166 -0
  119. diffbio/operators/singlecell/enhanced_batch_correction.py +519 -0
  120. diffbio/operators/singlecell/grn_inference.py +336 -0
  121. diffbio/operators/singlecell/imputation.py +429 -0
  122. diffbio/operators/singlecell/knockdown_filter.py +176 -0
  123. diffbio/operators/singlecell/ot_trajectory.py +277 -0
  124. diffbio/operators/singlecell/simulation.py +444 -0
  125. diffbio/operators/singlecell/sindy_grn.py +247 -0
  126. diffbio/operators/singlecell/soft_clustering.py +211 -0
  127. diffbio/operators/singlecell/spatial_domains.py +677 -0
  128. diffbio/operators/singlecell/switch_de.py +184 -0
  129. diffbio/operators/singlecell/trajectory.py +447 -0
  130. diffbio/operators/singlecell/velocity.py +361 -0
  131. diffbio/operators/statistical/__init__.py +35 -0
  132. diffbio/operators/statistical/em_quantification.py +260 -0
  133. diffbio/operators/statistical/hmm.py +234 -0
  134. diffbio/operators/statistical/nb_glm.py +272 -0
  135. diffbio/operators/variant/__init__.py +64 -0
  136. diffbio/operators/variant/classifier.py +333 -0
  137. diffbio/operators/variant/cnn_classifier.py +255 -0
  138. diffbio/operators/variant/cnv_segmentation.py +678 -0
  139. diffbio/operators/variant/deepvariant_pileup.py +426 -0
  140. diffbio/operators/variant/pileup.py +240 -0
  141. diffbio/operators/variant/quality_recalibration.py +274 -0
  142. diffbio/pipelines/__init__.py +65 -0
  143. diffbio/pipelines/differential_expression.py +279 -0
  144. diffbio/pipelines/enhanced_variant_calling.py +326 -0
  145. diffbio/pipelines/perturbation.py +407 -0
  146. diffbio/pipelines/preprocessing.py +267 -0
  147. diffbio/pipelines/single_cell.py +366 -0
  148. diffbio/pipelines/variant_calling.py +490 -0
  149. diffbio/samplers/__init__.py +9 -0
  150. diffbio/samplers/perturbation_sampler.py +142 -0
  151. diffbio/sequences/__init__.py +34 -0
  152. diffbio/sequences/dna.py +239 -0
  153. diffbio/sources/__init__.py +149 -0
  154. diffbio/sources/_anndata_shared.py +89 -0
  155. diffbio/sources/_batch_iteration.py +37 -0
  156. diffbio/sources/_benchmark_source.py +152 -0
  157. diffbio/sources/_indexed_batch_source.py +38 -0
  158. diffbio/sources/_utils.py +45 -0
  159. diffbio/sources/anndata_interop.py +387 -0
  160. diffbio/sources/anndata_source.py +361 -0
  161. diffbio/sources/archive_ii.py +174 -0
  162. diffbio/sources/balifam.py +207 -0
  163. diffbio/sources/bam.py +265 -0
  164. diffbio/sources/bengrn_ground_truth.py +306 -0
  165. diffbio/sources/contextual_epigenomics.py +242 -0
  166. diffbio/sources/dti.py +359 -0
  167. diffbio/sources/embeddings.py +203 -0
  168. diffbio/sources/encode_peaks.py +223 -0
  169. diffbio/sources/fasta.py +226 -0
  170. diffbio/sources/immune_human.py +172 -0
  171. diffbio/sources/indexed_embeddings.py +128 -0
  172. diffbio/sources/indexed_view.py +191 -0
  173. diffbio/sources/molnet.py +493 -0
  174. diffbio/sources/multiomics.py +279 -0
  175. diffbio/sources/pancreas.py +108 -0
  176. diffbio/sources/perturbation/__init__.py +69 -0
  177. diffbio/sources/perturbation/_types.py +51 -0
  178. diffbio/sources/perturbation/_utils.py +125 -0
  179. diffbio/sources/perturbation/concat_source.py +115 -0
  180. diffbio/sources/perturbation/control_mapping.py +215 -0
  181. diffbio/sources/perturbation/experiment_config.py +261 -0
  182. diffbio/sources/perturbation/h5_metadata_cache.py +218 -0
  183. diffbio/sources/perturbation/output_space.py +52 -0
  184. diffbio/sources/perturbation/perturbation_source.py +513 -0
  185. diffbio/sources/seqfish.py +145 -0
  186. diffbio/sources/sequence_foundation.py +68 -0
  187. diffbio/sources/singlecell_foundation.py +68 -0
  188. diffbio/splitters/__init__.py +63 -0
  189. diffbio/splitters/base.py +251 -0
  190. diffbio/splitters/molecular.py +330 -0
  191. diffbio/splitters/perturbation.py +199 -0
  192. diffbio/splitters/random.py +217 -0
  193. diffbio/splitters/sequence.py +201 -0
  194. diffbio/utils/__init__.py +55 -0
  195. diffbio/utils/dependency_runtime.py +115 -0
  196. diffbio/utils/nn_utils.py +157 -0
  197. diffbio/utils/quality.py +45 -0
  198. diffbio/utils/training.py +585 -0
  199. diffbio-0.1.0.dist-info/METADATA +480 -0
  200. diffbio-0.1.0.dist-info/RECORD +202 -0
  201. diffbio-0.1.0.dist-info/WHEEL +4 -0
  202. diffbio-0.1.0.dist-info/licenses/LICENSE +21 -0
@@ -0,0 +1,216 @@
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+ """Differentiable soft operations for DiffBio.
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+
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+ Provides smooth relaxations of discrete, piecewise-linear, and sharp
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+ operations, enabling end-to-end gradient-based optimization through
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+ operations that are normally non-differentiable.
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+
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+ Built on JAX and integrated with the DiffBio/Flax NNX ecosystem.
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+
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+ .. warning::
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+ Several names (``abs``, ``all``, ``any``, ``round``, ``max``, ``min``)
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+ shadow Python builtins. Use qualified imports::
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+
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+ from diffbio.core import soft_ops
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+ soft_ops.max(x, softness=0.1)
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+
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+ or alias on import::
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+
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+ from diffbio.core.soft_ops import max as soft_max
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+ """
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+
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+ # --- Types ---
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+ from diffbio.core.soft_ops._types import SoftBool, SoftIndex
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+
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+ # --- Autograd-safe math ---
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+ from diffbio.core.soft_ops.autograd_safe import arccos, arcsin, div, log, norm, sqrt
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+
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+ # --- Elementwise ---
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+ from diffbio.core.soft_ops.elementwise import (
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+ abs,
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+ clip,
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+ heaviside,
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+ relu,
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+ round,
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+ sign,
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+ sigmoidal,
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+ softrelu,
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+ )
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+
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+ # --- Comparison ---
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+ from diffbio.core.soft_ops.comparison import (
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+ equal,
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+ greater,
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+ greater_equal,
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+ isclose,
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+ less,
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+ less_equal,
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+ not_equal,
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+ )
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+
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+ # --- Logical ---
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+ from diffbio.core.soft_ops.logical import (
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+ all,
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+ any,
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+ logical_and,
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+ logical_not,
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+ logical_or,
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+ logical_xor,
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+ )
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+
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+ # --- Selection ---
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+ from diffbio.core.soft_ops.selection import (
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+ choose,
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+ dynamic_index_in_dim,
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+ dynamic_slice,
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+ dynamic_slice_in_dim,
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+ take,
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+ take_along_axis,
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+ where,
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+ )
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+
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+ # --- Sorting / Ordering ---
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+ from diffbio.core.soft_ops.sorting import (
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+ argmax,
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+ argmin,
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+ argsort,
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+ max,
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+ min,
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+ rank,
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+ sort,
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+ top_k,
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+ )
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+
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+ # --- Quantile ---
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+ from diffbio.core.soft_ops.quantile import (
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+ argmedian,
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+ argpercentile,
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+ argquantile,
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+ median,
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+ percentile,
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+ quantile,
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+ )
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+
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+ # --- Straight-through estimators ---
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+ from diffbio.core.soft_ops.straight_through import (
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+ abs_st,
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+ argmax_st,
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+ argmedian_st,
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+ argmin_st,
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+ argpercentile_st,
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+ argquantile_st,
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+ argsort_st,
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+ clip_st,
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+ equal_st,
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+ grad_replace,
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+ greater_equal_st,
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+ greater_st,
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+ heaviside_st,
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+ isclose_st,
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+ less_equal_st,
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+ less_st,
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+ max_st,
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+ median_st,
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+ min_st,
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+ not_equal_st,
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+ percentile_st,
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+ quantile_st,
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+ rank_st,
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+ relu_st,
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+ round_st,
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+ sign_st,
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+ sort_st,
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+ st,
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+ top_k_st,
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+ )
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+
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+ __all__ = [
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+ # Types
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+ "SoftBool",
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+ "SoftIndex",
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+ # Autograd-safe
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+ "arccos",
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+ "arcsin",
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+ "div",
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+ "log",
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+ "norm",
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+ "sqrt",
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+ # Elementwise
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+ "abs",
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+ "clip",
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+ "heaviside",
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+ "relu",
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+ "round",
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+ "sign",
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+ "sigmoidal",
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+ "softrelu",
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+ # Comparison
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+ "equal",
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+ "greater",
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+ "greater_equal",
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+ "isclose",
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+ "less",
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+ "less_equal",
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+ "not_equal",
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+ # Logical
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+ "all",
156
+ "any",
157
+ "logical_and",
158
+ "logical_not",
159
+ "logical_or",
160
+ "logical_xor",
161
+ # Selection
162
+ "choose",
163
+ "dynamic_index_in_dim",
164
+ "dynamic_slice",
165
+ "dynamic_slice_in_dim",
166
+ "take",
167
+ "take_along_axis",
168
+ "where",
169
+ # Sorting
170
+ "argmax",
171
+ "argmin",
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+ "argsort",
173
+ "max",
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+ "min",
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+ "rank",
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+ "sort",
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+ "top_k",
178
+ # Quantile
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+ "argmedian",
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+ "argpercentile",
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+ "argquantile",
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+ "median",
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+ "percentile",
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+ "quantile",
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+ # Straight-through decorators
186
+ "grad_replace",
187
+ "st",
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+ # Straight-through variants
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+ "abs_st",
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+ "argmax_st",
191
+ "argmedian_st",
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+ "argmin_st",
193
+ "argpercentile_st",
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+ "argquantile_st",
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+ "argsort_st",
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+ "clip_st",
197
+ "equal_st",
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+ "greater_equal_st",
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+ "greater_st",
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+ "heaviside_st",
201
+ "isclose_st",
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+ "less_equal_st",
203
+ "less_st",
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+ "max_st",
205
+ "median_st",
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+ "min_st",
207
+ "not_equal_st",
208
+ "percentile_st",
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+ "quantile_st",
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+ "rank_st",
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+ "relu_st",
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+ "round_st",
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+ "sign_st",
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+ "sort_st",
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+ "top_k_st",
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+ ]