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Poster
in
Workshop: 2nd Generative AI for Biology Workshop

Rapidash: Scalable Molecular Modeling Through Controlled Equivariance Breaking

Sharvaree Vadgama · Erik Bekkers

Keywords: [ molecular modeling ] [ Generative modeling ] [ equivariance ]


Abstract:

Molecular generation and property prediction have traditionally relied on models with strict equivariance, particularly preserving E(3) symmetries through equivariant models. However, recent advances in large-scale models suggest that unconstrained architectures, trained on extensive datasets, can implicitly learn these symmetries. In this work, we explore whether strict equivariance is required and present \texttt{Rapidash}, an architecture that allows breaking exact equivariance constraints. Using this architecture, we achieve state-of-the-art performance in molecular generation and property prediction, surpassing traditional equivariant models.

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