dreams.models package

Subpackages

• dreams.models.baselines package
  • Submodules
  • dreams.models.baselines.convolutional_baseline module
    • ConvolutionalBaseline
      • ConvolutionalBaseline.forward()
  • dreams.models.baselines.deep_sets module
    • DeepSets
      • DeepSets.forward()
    • DeepSetsPeakBinCls
      • DeepSetsPeakBinCls.forward()
      • DeepSetsPeakBinCls.step()
      • DeepSetsPeakBinCls.validation_step()
    • DeepSetsPeakIntReg
      • DeepSetsPeakIntReg.validation_step()
    • DeepSetsPeakReg
      • DeepSetsPeakReg.step()
      • DeepSetsPeakReg.validation_step()
    • DeepSetsPeaks
      • DeepSetsPeaks.configure_optimizers()
      • DeepSetsPeaks.forward()
      • DeepSetsPeaks.step()
      • DeepSetsPeaks.training_step()
      • DeepSetsPeaks.validation_step()
    • DeepSetsPeaksFingerprint
      • DeepSetsPeaksFingerprint.step()
      • DeepSetsPeaksFingerprint.validation_step()
  • dreams.models.baselines.feed_forward_baseline module
    • FeedForwardBaseline
      • FeedForwardBaseline.forward()
  • dreams.models.baselines.random_continuous_baseline module
    • RandomContinuousBaseline
      • RandomContinuousBaseline.forward()
  • dreams.models.baselines.random_discrete_baseline module
    • RandomDiscreteBaseline
      • RandomDiscreteBaseline.forward()
  • Module contents
• dreams.models.dreams package
  • Submodules
  • dreams.models.dreams.dreams module
    • DreaMS
      • DreaMS.configure_optimizers()
      • DreaMS.forward()
      • DreaMS.get_embeddings()
      • DreaMS.on_validation_epoch_end()
      • DreaMS.spec_ssl_step()
      • DreaMS.step()
      • DreaMS.training_step()
      • DreaMS.validation_step()
    • get_embeddings()
  • dreams.models.dreams.layers module
    • FeedForward
      • FeedForward.forward()
    • MultiheadAttention
      • MultiheadAttention.forward()
      • MultiheadAttention.proj_k()
      • MultiheadAttention.proj_o()
      • MultiheadAttention.proj_q()
      • MultiheadAttention.proj_qkv()
      • MultiheadAttention.proj_v()
    • ScaleNorm
      • ScaleNorm.forward()
    • TransformerEncoder
      • TransformerEncoder.forward()
  • Module contents
• dreams.models.heads package
  • Submodules
  • dreams.models.heads.heads module
    • BinClassificationHead
      • BinClassificationHead.head
      • BinClassificationHead.metrics
      • BinClassificationHead.loss
      • BinClassificationHead.on_validation_epoch_end()
      • BinClassificationHead.step()
      • BinClassificationHead.training_step()
      • BinClassificationHead.validation_step()
    • ContrastiveHead
      • ContrastiveHead.step()
      • ContrastiveHead.training_step()
      • ContrastiveHead.validation_step()
    • FineTuningHead
      • FineTuningHead.backbone
      • FineTuningHead.lr
      • FineTuningHead.weight_decay
      • FineTuningHead.precursor_emb
      • FineTuningHead.unfreeze_backbone_at_epoch
      • FineTuningHead.head
      • FineTuningHead.configure_optimizers()
      • FineTuningHead.forward()
      • FineTuningHead.on_train_epoch_start()
      • FineTuningHead.step()
      • FineTuningHead.training_step()
      • FineTuningHead.validation_step()
    • FingerprintHead
      • FingerprintHead.on_validation_epoch_end()
      • FingerprintHead.step()
      • FingerprintHead.validate()
      • FingerprintHead.validation_step()
    • IntRegressionHead
      • IntRegressionHead.validation_step()
    • RegressionHead
      • RegressionHead.head
      • RegressionHead.out_dim
      • RegressionHead.sigmoid
      • RegressionHead.mol_props_calc
      • RegressionHead.step()
      • RegressionHead.validation_step()
  • Module contents
• dreams.models.layers package
  • Submodules
  • dreams.models.layers.feed_forward module
    • FeedForward
      • FeedForward.forward()
  • dreams.models.layers.fourier_features module
    • FourierFeatures
      • FourierFeatures.forward()
      • FourierFeatures.num_features()
  • dreams.models.layers.fp_growing module
    • FPGrowingModule
      • FPGrowingModule.forward()
  • dreams.models.layers.tnq_transformer module
  • Module contents
• dreams.models.optimization package
  • Submodules
  • dreams.models.optimization.losses_metrics module
    • CosSimLoss
      • CosSimLoss.forward()
    • FingerprintMetrics
    • FocalLoss
      • FocalLoss.forward()
    • SmoothIoULoss
      • SmoothIoULoss.forward()
  • dreams.models.optimization.samplers module
    • MaxVarBatchSampler
  • dreams.models.optimization.schedulers module
    • NoamScheduler
      • NoamScheduler.get_lr()
  • Module contents
• dreams.models.pretrained package
  • Module contents

Module contents