English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

Diffusion-based generative models in SE(3)-invariant space have demonstratedpromising performance in molecular conformation generation, but typicallyrequire solving stochastic differential equations (SDEs) with thousands ofupdate steps. Till now, it remains unclear how to effectively accelerate thisprocedure explicitly in SE(3)-invariant space, which greatly hinders its wideapplication in the real world. In this paper, we systematically study thediffusion mechanism in SE(3)-invariant space via the lens of approximate errorsinduced by existing methods. Thereby, we develop more precise approximate inSE(3) in the context of projected differential equations. Theoretical analysisis further provided as well as empirical proof relating hyper-parameters withsuch errors. Altogether, we propose a novel acceleration scheme for generatingmolecular conformations in SE(3)-invariant space. Experimentally, our schemecan generate high-quality conformations with 50x--100x speedup compared toexisting methods.

On Accelerating Diffusion-based Molecular Conformation Generation in SE(3)-invariant Space