The new Boltz-2 model is now available - on the model card it say it can predict affinity for small molecules. Howevver, when I run it, there does not appear to be any sign of affinity values in te response. I tried the default shell code example with a protein and a SMILES string. Can this information be retrieved/switched on in any way?
Hi @i.reguly,
I’m afraid that the binding affinity is not yet available in the NIM. Please see the last sentence below, taken from the model card.
Best,
Sophie
Boltz-2 NIM is a next-generation structural biology foundation model that shows strong performance for both structure and affinity prediction. Boltz-2 is the first deep learning model to approach the accuracy of free energy perturbation (FEP) methods in predicting binding affinities of small molecules and proteins—achieving strong correlations on benchmarks while being nearly 1000× more computationally efficient. Note that binding affinity is not yet available in the NIM, but will be available very soon!
Ah, apologies - looking forward to them!
All good - It took me a while to find that info too! I’ve reached out to the Boltz-2 NIM team to let them know that there is interest in this feature!
Have a great day,
Sophie