papers
Publications (3)
cs.LG2023
Ophiuchus: Scalable Modeling of Protein Structures through Hierarchical Coarse-graining SO(3)-Equivariant Autoencoders
Allan dos Santos Costa, Ilan Mitnikov, Mario Geiger +3
Three-dimensional native states of natural proteins display recurring and hierarchical patterns. Yet, traditional graph-based modeling of protein structures is often limited to ope…
cs.LG2024
EquiJump: Protein Dynamics Simulation via SO(3)-Equivariant Stochastic Interpolants
Allan dos Santos Costa, Ilan Mitnikov, Franco Pellegrini +7
Mapping the conformational dynamics of proteins is crucial for elucidating their functional mechanisms. While Molecular Dynamics (MD) simulation enables detailed time evolution of…
physics.chem-ph2024
E3STO: Orbital Inspired SE(3)-Equivariant Molecular Representation for Electron Density Prediction
Ilan Mitnikov, Joseph Jacobson
Electron density prediction stands as a cornerstone challenge in molecular systems, pivotal for various applications such as understanding molecular interactions and conducting pre…