1.9k citations · 4k across the 54 of their papers we have counts for
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Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for 3D Molecule Generation
Ameya Daigavane, Song Kim, Mario Geiger +1
We present Symphony, an -equivariant autoregressive generative model for 3D molecular geometries that iteratively builds a molecule from molecular fragments. Existing autoreg…
Quantifying chemical short-range order in metallic alloys
Killian Sheriff, Yifan Cao, Tess Smidt +1
Metallic alloys often form phases - known as solid solutions - in which chemical elements are spread out on the same crystal lattice in an almost random manner. The tendency of cer…
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…
Discovering Symmetry Breaking in Physical Systems with Relaxed Group Convolution
Rui Wang, Elyssa Hofgard, Han Gao +2
Modeling symmetry breaking is essential for understanding the fundamental changes in the behaviors and properties of physical systems, from microscopic particle interactions to mac…
Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems
Xuan Zhang, Limei Wang, Jacob Helwig +60
Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural sciences. Today, AI has started to advance natural sciences by improving, accelerating…
EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
Yi-Lun Liao, Brandon Wood, Abhishek Das +1
Equivariant Transformers such as Equiformer have demonstrated the efficacy of applying Transformers to the domain of 3D atomistic systems. However, they are limited to small degree…
A General Framework for Equivariant Neural Networks on Reductive Lie Groups
Ilyes Batatia, Mario Geiger, Jose Munoz +3
Reductive Lie Groups, such as the orthogonal groups, the Lorentz group, or the unitary groups, play essential roles across scientific fields as diverse as high energy physics, quan…