jiaor17 / DiffCSP

[NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"
MIT License
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Question about the paper. #6

Closed hspark1212 closed 10 months ago

hspark1212 commented 10 months ago

Thank you for the insightful work presented in the paper. I have a question which might seem trivial but is important for my understanding.

In the paper, it is mentioned that L⊤L, in equation (6), exhibits O(3) invariance, and ψFT(fj − fi) is described as having periodic translation invariance. Referring to Proposition 3, the paper asserts that the score εˆF, as defined in Equation (9), is periodic translation invariant. However, I am curious about the underlying assumptions for this claim. Specifically, is it necessary to prove that L⊤L is also periodic translation invariant to ensure εˆF?

Thank you in advance for your answer.