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Embedding Kit

Methods for data normalization, embedding, synthesis and transformation in computational biology workflows.

Embedding Kit (embkit) is a toolkit for building and applying embedding models. It combines:

  • CLI commands for repeatable model training and encoding
  • PyTorch VAE model components for custom pipelines
  • Utilities for loading, normalizing, and aligning large molecular datasets
  • ESM2-based protein sequence embeddings

Use Embedding Kit when you want to move from tabular molecular data (RNA-seq, proteomics, methylation) to trainable latent representations that can be reused for downstream analysis.

Features

  • VAE & NetVAE training — Train variational autoencoders, including pathway-constrained NetVAE models, from tabular or HDF5 matrices.
  • Beta-KL scheduling — Schedule the KL-regularization weight across training epochs for stable convergence.
  • Protein embeddings — Generate sequence embeddings from FASTA files using ESM2 models.
  • Normalization utilities — Min-max and exponential min-max normalization for expression matrices.
  • Device auto-detection — Runs on CPU, CUDA, or Apple Metal GPUs.
  • Python API — Composable layers, losses, and model factories for custom pipelines beyond the CLI.

Installation

pip install embkit

Quickstart

1) Inspect available commands

embkit --help
embkit model --help

2) Normalize a matrix

embkit matrix normalize data/raw.tsv --out data/normalized.tsv

3) Train a VAE

embkit model train-vae data/normalized.tsv \
    --epochs 120 \
    --latent 256 \
    --schedule "20:0,20:0.1,40:0.3,40:0.4" \
    --out vae.model

4) Encode samples into latent space

embkit model encode data/normalized.tsv vae.model --out embedding.tsv

5) Encode protein sequences

embkit protein encode sequences.fasta --model t33 --output protein_embeddings.tsv

Training in Python

from embkit import dataframe_loader
from embkit.models.vae import VAE
from embkit.factory.layers import Layer
from embkit.losses import BCEWithLogitsVAELoss
from embkit.factory import save, load
from embkit import optimize

loader = dataframe_loader(df_norm, batch_size=256)

vae = VAE(
    features=list(df_norm.columns),
    latent_dim=128,
    encoder_layers=[Layer(512, activation="relu"), Layer(256, activation="relu")],
    decoder_layers=[Layer(512, activation="relu")],
)

optimize.fit_vae(vae, X=loader, epochs=60, lr=1e-3, loss=BCEWithLogitsVAELoss())

save(vae, "vae.model")

Documentation

Full documentation, including core concepts, the training guide, the CLI reference, and API docs, is available in the docs folder. To build it locally, see DEV.md.

License

MIT

Authors