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cond-mat.mtrl-sci2025★ 1 cited
Reciprocal Space Attention for Learning Long-Range Interactions
Hariharan Ramasubramanian, Alvaro Vazquez-Mayagoitia, Ganesh Sivaraman +1
Machine learning interatomic potentials (MLIPs) have revolutionized the modeling of materials and molecules by directly fitting to ab initio data. However, while these models excel…
cond-mat.mtrl-sci2025★ 1 cited
Materials Graph Library (MatGL), an open-source graph deep learning library for materials science and chemistry
Tsz Wai Ko, Bowen Deng, Marcel Nassar +7
Graph deep learning models, which incorporate a natural inductive bias for a collection of atoms, are of immense interest in materials science and chemistry. Here, we introduce the…