4 papers
SO(3)-RoPE for Spherical Transformers
Christian Libner, Chase van de Geijn, Alexander S. Ecker +1
Spherical data arise in many scientific applications. Often spherical transformers disregard the geometry of the underlying spherical domain, causing distortions and coordinate sin…
PackFlow: Generative Molecular Crystal Structure Prediction via Reinforcement Learning Alignment
Akshay Subramanian, Elton Pan, Juno Nam +6
Organic molecular crystals underpin technologies ranging from pharmaceuticals to organic electronics, yet predicting solid-state packing of molecules remains challenging because ca…
Zatom-1: Towards a Multimodal Foundation Model for 3D Molecules and Materials
Alex Morehead, Miruna Cretu, Antonia Panescu +14
General-purpose 3D modeling in chemistry encompasses molecules and materials, requiring both generative and predictive capabilities. However, most existing AI approaches are optimi…
Clifford-Steerable Convolutional Neural Networks
Maksim Zhdanov, David Ruhe, Maurice Weiler +3
We present Clifford-Steerable Convolutional Neural Networks (CS-CNNs), a novel class of -equivariant CNNs. CS-CNNs process multivector fields on pseudo-Euclidean…