1.9k citations · 4k across the 54 of their papers we have counts for
7 papers · 1 filter
A Cosmic-Scale Benchmark for Symmetry-Preserving Data Processing
Julia Balla, Siddharth Mishra-Sharma, Carolina Cuesta-Lazaro +2
Efficiently processing structured point cloud data while preserving multiscale information is a key challenge across domains, from graphics to atomistic modeling. Using a curated d…
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…
Relaxed Equivariant Graph Neural Networks
Elyssa Hofgard, Rui Wang, Robin Walters +1
3D Euclidean symmetry equivariant neural networks have demonstrated notable success in modeling complex physical systems. We introduce a framework for relaxed graph equivari…
A Recipe for Charge Density Prediction
Xiang Fu, Andrew Rosen, Kyle Bystrom +5
In density functional theory, charge density is the core attribute of atomic systems from which all chemical properties can be derived. Machine learning methods are promising in si…
Phonon predictions with E(3)-equivariant graph neural networks
Shiang Fang, Mario Geiger, Joseph G. Checkelsky +1
We present an equivariant neural network for predicting vibrational and phonon modes of molecules and periodic crystals, respectively. These predictions are made by evaluating the…
Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields
Yi-Lun Liao, Tess Smidt, Muhammed Shuaibi +1
Understanding the interactions of atoms such as forces in 3D atomistic systems is fundamental to many applications like molecular dynamics and catalyst design. However, simulating…
Equivariant Symmetry Breaking Sets
YuQing Xie, Tess Smidt
Equivariant neural networks (ENNs) have been shown to be extremely effective in applications involving underlying symmetries. By construction ENNs cannot produce lower symmetry out…