3 papers
cs.LG2026
EquiformerV3: Scaling Efficient, Expressive, and General SE(3)-Equivariant Graph Attention Transformers
Yi-Lun Liao, Alexander J. Hoffman, Sabrina C. Shen +3
As -equivariant graph neural networks mature as a core tool for 3D atomistic modeling, improving their efficiency, expressivity, and physical consistency has become a centra…
cs.LG2026
LeMat-GenBench: A Unified Evaluation Framework for Crystal Generative Models
Siddharth Betala, Samuel P. Gleason, Ali Ramlaoui +12
Generative machine learning (ML) models hold great promise for accelerating materials discovery through the inverse design of inorganic crystals, enabling an unprecedented explorat…
cs.DL2025
LeMat-Synth: a multi-modal toolbox to curate broad synthesis procedure databases from scientific literature
Magdalena Lederbauer, Siddharth Betala, Xiyao Li +16
The development of synthesis procedures remains a fundamental challenge in materials discovery, with procedural knowledge scattered across decades of scientific literature in unstr…