Boltz1 structure prediction software installation

Question

[dsk129]

Hello,

I'm trying to run the Boltz1 software on my computer that has GPU. The installation was pretty straightforward according to the github page – only had to use "pip install boltz -U" – however when I try to execute prediction job I keep getting the same error output:

If anyone has successfully used boltz1 and has any suggestions/input it would be very appreciated !

[Pierre Lindenbaum]

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Answer 1

[dthorbur]

The error is pretty straight forward. Your GPU doesn't have enough memory to predict the structure you're trying to. What are you trying to predict?

I had the same issues when I tried on an RTX4090 with 24Gb of VRAM. I could only fold monomers with a few hundred peptides in length. I just tested a bunch of different lengths until I found the limit of my GPU.

The memory use has improved significantly since they launched the project, but it's still a while off AF2s performance in terms of memory utilisation.

Answer 2

[keaun]

Depending on the length of your protein or complex you may be better off using the Neurosnap implementation of Boltz-1 which can be accessed using this link: https://neurosnap.ai/service/Boltz-1%20(AlphaFold3)

Our implementation uses H200s which have substantially more VRAM allowing you to predict substantially larger structures.

Full disclosure, I am the founder of Neurosnap.

Best of luck with your research!