IAmKarthik/protein-compound-affinity-esm2-molformer-onnx

Protein-Compound Affinity ONNX Model

This model is the regression head of a three-model pipeline.

Inputs are embeddings produced by:

• —facebook/esm2_t12_35M_UR50D
• —ibm-research/MoLFormer-XL-both-10pct

The regression head must be used with the exact encoder exports and preprocessing settings recorded in metadata.json.

Artifacts trained with the optional legacy profile may instead reference GreatCaptainNemo/ProLLaMA and DongkiKim/Mol-Llama-3.1-8B-Instruct.

The primary evaluation split is cold-protein. Final metrics are stored in metadata.json.

This is a research project. It is not validated for clinical or medicinal chemistry decisions.