arXiv:2607. 28537v1 Announce Type: cross Abstract: Metallic magnets exhibit complex spin dynamics governed by electronically generated interactions.
By Ali Rayat, Yunhao Fan, Gia-Wei Chern
arXiv:2607. 24818v1 Announce Type: cross Abstract: Accurate prediction of crystal properties remains a key challenge in computational materials science.
By Sanjay Chakraborty
arXiv:2606. 00794v1 Announce Type: cross Abstract: Merging first-principles calculations with machine learning (ML), we aim to accelerate the exploration of catalytic behaviour in novel materials.
By Pavlo Melnyk, Anmar Karmush, M{\aa}rten Wadenb\"ack, Ania Beatriz Rodr\'iguez-Barrera, Johanna Rosen, Michael Felsberg, Jonas Bj\"ork
arXiv:2607. 27295v1 Announce Type: cross Abstract: The rational design of photocatalysts for environmental remediation and CO2 conversion remains limited by the high computational cost and sparse experimental data describing multi-parameter photocatalytic behavior.
By Satya Kokonda
arXiv:2607. 07935v1 Announce Type: cross Abstract: We present path_boost, a Python package for interpretable supervised learning on graph-structured input data.
By Claudio Meggio, Johan Pensar, Riccardo De Bin
arXiv:2602. 20573v3 Announce Type: replace Abstract: Molecules are often represented as SMILES strings, which can be readily converted to hand-crafted descriptors or fingerprints (FP) for molecular property prediction.
By Rajan, Ishaan Gupta