Symphony: Autoregressive Molecular Generation Model with Spherical Harmonics
Khái niệm cốt lõi
Symphony introduces a novel autoregressive generative model using spherical harmonics for accurate 3D molecular geometry generation.
Tóm tắt
Symphony, an E(3)-equivariant autoregressive generative model, efficiently builds molecules from fragments.
Challenges in atomic system generation include quantum mechanics adherence, precise atom placement, and inherent symmetries.
Existing models for 3D molecular structures include autoregressive and diffusion models.
Symphony uses higher-degree equivariant features and spherical harmonic projections for accurate molecule generation.
Evaluation metrics include validity of generated structures, capturing training set statistics, generalization capabilities, and molecule generation throughput.