domains / families / science / bionemo-kermt-infer

bionemo-kermt-infer

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Run predictions with a finetuned KERMT checkpoint on a SMILES-only CSV. The skill validates that the input ckpt has task FFN heads (refuses pretrain ckpts with a redirect to kermt-finetune), validates the CSV, prepares the data (clean + rdkit_2d features), then launches main.py predict inside the kermt container (blocking, minutes-scale).

When to use

• Run predictions with a finetuned KERMT checkpoint
• Validate checkpoint for task FFN heads
• Validate SMILES-only CSV
• Prepare data with clean and rdkit_2d features
• Launch main.py predict inside kermt container

When not to use

• Multi-GPU inference
• Using pretrain checkpoints without finetuning
• Modifying the user's checkpoint

Skill page

Source