作者
Yi Zhou, Yilai Li, Jing Yuan, YE Fei, Quanquan Gu
研讨会论文
NeurIPS 2023 Workshop on New Frontiers of AI for Drug Discovery and Development
简介
Atomic models, which directly represent molecular structural variations (i.e., conformation), have received increasing attention in the field of cryo-electron microscopy (cryo-EM) heterogeneity analysis. However, the nonconvex nature of the structural space (the space of atomic coordinates) poses a significant challenge to finding a physical-plausible solution. In this paper, we address this challenge by proposing a novel approach, named cryoSTAR, with the aim of reconstructing atomic models from cryo-EM images. Our approach is motivated by the observation that weak regularization allows atomic models to be excessively flexible in the search space, resulting in a loss of local structural fidelity, while strong regularization tends to trap atomic models in the neighborhood of the initial structure, limiting their ability to explore the conformational landscape effectively. To strike a balance, we introduce adaptive structural …
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Y Zhou, Y Li, J Yuan, YE Fei, Q Gu - NeurIPS 2023 Workshop on New Frontiers of AI for …