arXiv:2607. 05559v1 Announce Type: new Abstract: Foundation machine learning force fields (MLFFs) such as MACE-MP-0 and UMA cover broad chemical space at near density functional theory (DFT) accuracy.
By Samuel Sahel-Schackis, Ken-ichi Nomura, Aiichiro Nakano, Matthias F. Kling, Thomas Linker
arXiv:2606. 14498v1 Announce Type: cross Abstract: Predicting the Kohn-Sham Hamiltonian with machine learning can accelerate density functional theory while retaining access to molecular orbitals, energy levels, and electronic-structure observables that energy-only surrogates cannot resolve.
By Yunhong Lou, Xihang Yue, Xinran Wei, Tianqi Deng, Linchao Zhu
arXiv:2607. 23404v1 Announce Type: new Abstract: Self-driving laboratories increasingly rely on multi-fidelity Bayesian optimization (MFBO) to balance cheap, approximate evaluations against scarce, expensive ones, with a predictive surrogate at its core.
By Jaewook Lee, Ethan Errington, Christian D. Lorenz, Miao Guo
arXiv:2605. 06215v2 Announce Type: replace-cross Abstract: Multiconfiguration pair-density functional theory (MC-PDFT) provides an efficient and accurate framework for computing electronic energies in strongly correlated molecular systems, with the quality of the on-top functional being a key determinant of its predictive accuracy.
By Yuhao Chen, Donald G. Truhlar, Xiao He
arXiv:2607. 23346v1 Announce Type: new Abstract: Modern deep neural networks are potent catalysts for scientific and industrial impact, yet excessive parameter counts impede deployment in low-compute settings such as hospital equipment and energy infrastructure.
By Aditya Dewan, Arjun Yogeswaran, Benjamin Fedoruk
arXiv:2607. 15291v1 Announce Type: cross Abstract: We develop a physics-informed neural network (PINN) framework for nonlocal partial differential equations arising in dynamic density functional theory (DDFT).
By Dimitrios Gourzoulidis, Soumaya Elkantassi, Serafim Kalliadasis