How can i train a model for a property optimization task?

jiaor17 / DiffCSP

[NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"

MIT License

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How can i train a model for a property optimization task? #5

Open QAQLRL opened 6 months ago

QAQLRL commented 6 months ago

Hello! I can not find related information of property optimization task from README and I don't find how to use property optimization from code.
what is a time-dependent property predictor E(Lt, Ft, At, t) ? Additionally, I find that formation energy is not evaluated in the evaluation of the generation task. I am very confused about these . I would appreciate it if the author could answer my question.

jiaor17 commented 5 months ago

Hi! Thanks for reaching out! We have updated the codebase for property optimization and the evaluation on property distribution. Feel free to explore the updated sections!